CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196402 (2539193)

Formula C₃₉H₆₂N₉O₁₁P

MW 863.95

InChIKey VZLKEAGJBNAJKB-AQHXVVGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 60

Number_Rings 3

Number_Bonds 124

Rotat_Bonds 34

Unbranched_Chain 8

Chiral_Centers 6

ONatoms 20

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP 1.14

logP 2.5773

PSA 307.31

MR 223.185

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.75988

PM7_Total_Energy_ev -10732.66942

PM7_Electronic_Energy_ev -146302.78976

PM7_Dipole_Debye 10.64403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 702.37

PM7_COSMO_Volue_cubic_ang 1085.4

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 9.047

PM7_Global_Hardness_ev 4.5235

PM7_Global_Softness_ev 0.22106775726760253

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.130875

PM7_Electrophilicity_ev 2.5663692107881064

OPENEYE_Name [(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen phosphate

SMILES c1ccc(cc1)CCCCCCCCn2cc(nn2)CC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)(O)O)CO)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1nnn(c1)CCCCCCCCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C

InChI 1/C39H62N9O11P/c1-25(2)21-30(42-39(55)33-18-14-20-48(33)27(4)50)36(52)41-31(37(53)43-32(24-49)38(54)44-34(35(40)51)26(3)59-60(56,57)58)22-29-23-47(46-45-29)19-13-8-6-5-7-10-15-28-16-11-9-12-17-28/h9,11-12,16-17,23,25-26,30-34,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,40,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H2,56,57,58)/f/h41-44,56-57H,40H2

InChI_3D 1S/C39H62N9O11P/c1-25(2)21-30(42-39(55)33-18-14-20-48(33)27(4)50)36(52)41-31(37(53)43-32(24-49)38(54)44-34(35(40)51)26(3)59-60(56,57)58)22-29-23-47(46-45-29)19-13-8-6-5-7-10-15-28-16-11-9-12-17-28/h9,11-12,16-17,23,25-26,30-34,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,40,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H2,56,57,58)/t26-,30+,31+,32+,33+,34+/m1/s1

AuxInfo 1/1/N:20,21,22,19,27,28,26,29,1,25,2,3,30,15,23,4,5,16,32,17,31,24,6,33,38,39,10,7,8,36,35,37,18,34,11,13,12,14,9,44,47,45,48,46,40,41,42,43,56,50,51,53,52,54,49,55,57,58,59,60/E:(1,2)(11,12)(16,17)(56,57,58)/F:20,21,22,19,27,28,26,29,1,25,2,3,30,15,23,4,5,16,32,17,31,24,6,33,38,39,10,7,8,36,35,37,18,34,11,13,12,14,9,44,47,45,48,46,40,41,42,43,56,50,51,53,52,54,49,57,58,55,59,60/E:(1,2)(11,12)(16,17)(56,57)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;;;s15;s15;s9s16;s10;;;;s7;s8;s23;s25;s26;s27;s28;s29;;s30;;s11;s12s24;s13s31;s14s33;s20s21s31;s22s34;s8;d40;s6s32s41;s10s17s18;s11;s9s36;s14s34;s13s35;s12s37;d9;d10;d11;d12;d13;d14;;s33;;;s39;d55s57s58s59;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s44;s45;s46;s47;s48;s56;s57;s58;/rC:.7905,11.6012,0;1.6587,11.105,0;-.0763,11.1024,0;1.6603,10.0998,0;-.0747,10.0972,0;;.7935,9.5908,0;.3065,-.9518,0;-4.985,-2.4985,0;-7.2989,-3.773,0;1.1792,-4.3936,0;-1.46,-3.3765,0;-2.5935,-2.385,0;.0457,-3.4021,0;-4.9153,-4.789,0;-4.7074,-3.8093,0;-5.9099,-4.8913,0;-5.5738,-3.3068,0;-7.6098,-2.8226,0;-4.4294,.1898,0;-3.0323,.4092,0;2.9457,-1.9689,0;.7951,8.5908,0;-.2823,-1.76,0;.7966,7.5908,0;.7981,6.5908,0;.7997,5.5908,0;.8012,4.5908,0;.8027,3.5908,0;.8042,2.5908,0;-4.21,-1.2073,0;.8058,1.5908,0;-.166,-5.3908,0;1.768,-3.5854,0;-.8712,-2.5683,0;-3.4018,-1.7961,0;-.0601,-4.3964,0;-3.6212,-.399,0;2.3569,-2.7771,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.3204,-3.979,0;1.5847,-5.3077,0;-3.9906,-2.6044,0;.9598,-2.9965,0;-1.6794,-1.9794,0;-1.0545,-4.2906,0;-5.3905,-1.5845,0;-7.9666,-4.5175,0;.1848,-4.2878,0;-2.4544,-3.2707,0;-2.6993,-3.3794,0;-.7625,-2.8132,0;4.7816,-4.5437,0;-.2718,-6.3852,0;4.5622,-3.1466,0;3.3845,-4.7631,0;3.1651,-3.366,0;3.9734,-3.9548,0;.7897,12.1012,0;2.091,11.3563,0;-.5093,11.3523,0;2.0944,9.8518,0;-.5081,9.8478,0;-.4756,.1543,0;-4.418,-4.8415,0;-4.9159,-5.289,0;-4.5035,-3.3528,0;-4.232,-3.964,0;-5.8061,-5.3804,0;-6.3852,-5.0467,0;-5.9452,-2.972,0;-8.085,-2.978,0;-7.1346,-2.6671,0;-7.7652,-2.3473,0;-4.7238,-.2143,0;-4.135,.5939,0;-4.8335,.4842,0;-3.4364,.7036,0;-2.6282,.1148,0;-2.7379,.8133,0;2.5416,-1.6745,0;3.3499,-2.2633,0;3.2402,-1.5648,0;1.2951,8.5916,0;.2951,8.59,0;-.6865,-1.4656,0;.1218,-2.0545,0;1.2966,7.5916,0;.2966,7.59,0;1.2981,6.5916,0;.2981,6.59,0;1.2997,5.5916,0;.2997,5.59,0;1.3012,4.5916,0;.3012,4.59,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;-4.5044,-1.6114,0;-4.6141,-.9129,0;1.3058,1.5916,0;.3058,1.59,0;-.6631,-5.3379,0;.3312,-5.4437,0;2.1722,-3.8798,0;-.4671,-2.8627,0;-3.1073,-1.392,0;.4371,-4.4494,0;-3.217,-.6935,0;1.9528,-2.4827,0;2.0819,-5.3606,0;1.2903,-5.7118,0;-3.7878,-3.0614,0;1.0127,-2.4993,0;-1.6265,-1.4823,0;-1.3489,-4.6947,0;-.7288,-6.588,0;5.0594,-3.1995,0;2.8873,-4.7101,0;

Duplicates CHEMBL5196402

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.sdf

Formula	C₃₉H₆₂N₉O₁₁P
MW	863.95
InChIKey	VZLKEAGJBNAJKB-AQHXVVGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	60
Number_Rings	3
Number_Bonds	124
Rotat_Bonds	34
Unbranched_Chain	8
Chiral_Centers	6
ONatoms	20
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	1.14
logP	2.5773
PSA	307.31
MR	223.185
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.75988
PM7_Total_Energy_ev	-10732.66942
PM7_Electronic_Energy_ev	-146302.78976
PM7_Dipole_Debye	10.64403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	702.37
PM7_COSMO_Volue_cubic_ang	1085.4
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	9.047
PM7_Global_Hardness_ev	4.5235
PM7_Global_Softness_ev	0.22106775726760253
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.130875
PM7_Electrophilicity_ev	2.5663692107881064
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-[1-(8-phenyloctyl)triazol-4-yl]propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen phosphate
SMILES	c1ccc(cc1)CCCCCCCCn2cc(nn2)CC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)(O)O)CO)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N)NC(=O)[C@H](Cc1nnn(c1)CCCCCCCCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CC(C)C
InChI	1/C39H62N9O11P/c1-25(2)21-30(42-39(55)33-18-14-20-48(33)27(4)50)36(52)41-31(37(53)43-32(24-49)38(54)44-34(35(40)51)26(3)59-60(56,57)58)22-29-23-47(46-45-29)19-13-8-6-5-7-10-15-28-16-11-9-12-17-28/h9,11-12,16-17,23,25-26,30-34,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,40,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H2,56,57,58)/f/h41-44,56-57H,40H2
InChI_3D	1S/C39H62N9O11P/c1-25(2)21-30(42-39(55)33-18-14-20-48(33)27(4)50)36(52)41-31(37(53)43-32(24-49)38(54)44-34(35(40)51)26(3)59-60(56,57)58)22-29-23-47(46-45-29)19-13-8-6-5-7-10-15-28-16-11-9-12-17-28/h9,11-12,16-17,23,25-26,30-34,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,40,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H2,56,57,58)/t26-,30+,31+,32+,33+,34+/m1/s1
AuxInfo	1/1/N:20,21,22,19,27,28,26,29,1,25,2,3,30,15,23,4,5,16,32,17,31,24,6,33,38,39,10,7,8,36,35,37,18,34,11,13,12,14,9,44,47,45,48,46,40,41,42,43,56,50,51,53,52,54,49,55,57,58,59,60/E:(1,2)(11,12)(16,17)(56,57,58)/F:20,21,22,19,27,28,26,29,1,25,2,3,30,15,23,4,5,16,32,17,31,24,6,33,38,39,10,7,8,36,35,37,18,34,11,13,12,14,9,44,47,45,48,46,40,41,42,43,56,50,51,53,52,54,49,57,58,55,59,60/E:(1,2)(11,12)(16,17)(56,57)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;;;;;;;s15;s15;s9s16;s10;;;;s7;s8;s23;s25;s26;s27;s28;s29;;s30;;s11;s12s24;s13s31;s14s33;s20s21s31;s22s34;s8;d40;s6s32s41;s10s17s18;s11;s9s36;s14s34;s13s35;s12s37;d9;d10;d11;d12;d13;d14;;s33;;;s39;d55s57s58s59;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s44;s45;s46;s47;s48;s56;s57;s58;/rC:.7905,11.6012,0;1.6587,11.105,0;-.0763,11.1024,0;1.6603,10.0998,0;-.0747,10.0972,0;;.7935,9.5908,0;.3065,-.9518,0;-4.985,-2.4985,0;-7.2989,-3.773,0;1.1792,-4.3936,0;-1.46,-3.3765,0;-2.5935,-2.385,0;.0457,-3.4021,0;-4.9153,-4.789,0;-4.7074,-3.8093,0;-5.9099,-4.8913,0;-5.5738,-3.3068,0;-7.6098,-2.8226,0;-4.4294,.1898,0;-3.0323,.4092,0;2.9457,-1.9689,0;.7951,8.5908,0;-.2823,-1.76,0;.7966,7.5908,0;.7981,6.5908,0;.7997,5.5908,0;.8012,4.5908,0;.8027,3.5908,0;.8042,2.5908,0;-4.21,-1.2073,0;.8058,1.5908,0;-.166,-5.3908,0;1.768,-3.5854,0;-.8712,-2.5683,0;-3.4018,-1.7961,0;-.0601,-4.3964,0;-3.6212,-.399,0;2.3569,-2.7771,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-6.3204,-3.979,0;1.5847,-5.3077,0;-3.9906,-2.6044,0;.9598,-2.9965,0;-1.6794,-1.9794,0;-1.0545,-4.2906,0;-5.3905,-1.5845,0;-7.9666,-4.5175,0;.1848,-4.2878,0;-2.4544,-3.2707,0;-2.6993,-3.3794,0;-.7625,-2.8132,0;4.7816,-4.5437,0;-.2718,-6.3852,0;4.5622,-3.1466,0;3.3845,-4.7631,0;3.1651,-3.366,0;3.9734,-3.9548,0;.7897,12.1012,0;2.091,11.3563,0;-.5093,11.3523,0;2.0944,9.8518,0;-.5081,9.8478,0;-.4756,.1543,0;-4.418,-4.8415,0;-4.9159,-5.289,0;-4.5035,-3.3528,0;-4.232,-3.964,0;-5.8061,-5.3804,0;-6.3852,-5.0467,0;-5.9452,-2.972,0;-8.085,-2.978,0;-7.1346,-2.6671,0;-7.7652,-2.3473,0;-4.7238,-.2143,0;-4.135,.5939,0;-4.8335,.4842,0;-3.4364,.7036,0;-2.6282,.1148,0;-2.7379,.8133,0;2.5416,-1.6745,0;3.3499,-2.2633,0;3.2402,-1.5648,0;1.2951,8.5916,0;.2951,8.59,0;-.6865,-1.4656,0;.1218,-2.0545,0;1.2966,7.5916,0;.2966,7.59,0;1.2981,6.5916,0;.2981,6.59,0;1.2997,5.5916,0;.2997,5.59,0;1.3012,4.5916,0;.3012,4.59,0;1.3027,3.5916,0;.3027,3.59,0;1.3042,2.5916,0;.3042,2.59,0;-4.5044,-1.6114,0;-4.6141,-.9129,0;1.3058,1.5916,0;.3058,1.59,0;-.6631,-5.3379,0;.3312,-5.4437,0;2.1722,-3.8798,0;-.4671,-2.8627,0;-3.1073,-1.392,0;.4371,-4.4494,0;-3.217,-.6935,0;1.9528,-2.4827,0;2.0819,-5.3606,0;1.2903,-5.7118,0;-3.7878,-3.0614,0;1.0127,-2.4993,0;-1.6265,-1.4823,0;-1.3489,-4.6947,0;-.7288,-6.588,0;5.0594,-3.1995,0;2.8873,-4.7101,0;
Duplicates	CHEMBL5196402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196402.sdf