CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185686_t0 (2527480)

Formula C₃₆H₅₅N₈O₁₂P

MW 822.85

InChIKey KMZRRDOYGGTDJO-ACNKOZPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 114

Rotat_Bonds 31

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 20

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.37

logP 1.1436

PSA 314.51

MR 207.153

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -572.49009

PM7_Total_Energy_ev -10378.70306

PM7_Electronic_Energy_ev -120511.54754

PM7_Dipole_Debye 7.84093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 787.87

PM7_COSMO_Volue_cubic_ang 995.81

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 3.0823159941662617

OPENEYE_Name [(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen phosphate

SMILES c1ccc(cc1)CCCCOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)(O)O)CO)Cc3c[nH]cn3)CC(C)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](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)OCCCCc1ccccc1)CC(C)C)Cc1nc[nH]c1

InChI 1/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/f/h38,40-43,52-53H,37H2

InChI_3D 1S/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/t22-,26-,27+,28+,29+,30+,31+/m1/s1

AuxInfo 1/1/N:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(10,11)(52,53,54)/F:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,53,54,51,55,56,57/E:(1,2)(6,7)(10,11)(52,53)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;s10s16;s16s17;s11;;;;s8;s9;s24;s26;;s27;;s12;s13s25;s14s28;s15s30;s21s22s28;s23s31;d7s9;s6s7;s11s17s18;s12;s10s33;s15s31;s14s32;s13s34;d10;d11;d12;d13;d14;d15;;s30;;;s19s29;s36;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s43;s44;s52;s53;s54;/rC:4.6662,-16.859,0;3.6879,-16.6517,0;5.3393,-16.1194,0;3.3795,-15.695,0;5.0309,-15.1627,0;;1.6196,0,0;4.0494,-14.9456,0;.3065,-.9519,0;1.3418,-6.3237,0;3.9307,-6.8163,0;-4.3235,1.1842,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-4.21,-1.2073,0;1.4785,-7.6534,0;2.9589,-8.3159,0;2.15,-6.9126,0;1.9786,-8.5211,0;4.7971,-7.3156,0;2.406,-2.3158,0;2.6254,-3.7129,0;-6.5289,1.5536,0;3.7426,-13.9938,0;-.2824,-1.7601,0;3.4358,-13.042,0;3.1291,-12.0903,0;1.2283,-3.9322,0;2.8223,-11.1385,0;-3.9906,-2.6044,0;-4.9124,.3759,0;-.8712,-2.5684,0;.6394,-4.7405,0;-3.4018,-1.7962,0;1.8171,-3.124,0;-5.7206,.9648,0;1.3079,-.9519,0;.8072,.5907,0;3.065,-7.317,0;-3.3292,1.0783,0;1.4476,-5.3293,0;-4.1042,-.2129,0;-.063,-3.1572,0;-2.5935,-2.385,0;.4277,-6.7292,0;3.9299,-5.8163,0;-4.7291,2.0982,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-5.1241,-1.6128,0;-7.4872,-1.4599,0;-4.5795,-3.4127,0;-6.0901,-1.2406,0;-7.7066,-.0628,0;2.5155,-10.1867,0;-6.3095,.1565,0;-6.8984,-.6517,0;4.8196,-17.3349,0;3.353,-17.023,0;5.8279,-16.2252,0;2.8904,-15.5913,0;5.3674,-14.7929,0;-.4756,.1543,0;2.0953,.1539,0;1.0735,-7.9467,0;1.1448,-7.281,0;3.4589,-8.3168,0;3.0099,-8.8133,0;2.3997,-6.4794,0;1.5215,-8.7238,0;5.0467,-6.8824,0;4.5474,-7.7488,0;5.2303,-7.5652,0;2.0019,-2.0213,0;2.8101,-2.6102,0;2.7004,-1.9116,0;2.3309,-4.117,0;2.9198,-3.3087,0;3.0295,-4.0073,0;-6.2344,1.9578,0;-6.8233,1.1495,0;-6.933,1.8481,0;3.2668,-14.1472,0;4.2185,-13.8404,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.96,-13.1954,0;3.9117,-12.8886,0;2.6532,-12.2437,0;3.6049,-11.9369,0;1.6324,-4.2267,0;.8241,-3.6378,0;2.3464,-11.2919,0;3.2981,-10.9851,0;-4.3948,-2.31,0;-3.5865,-2.8988,0;-5.2068,-.0282,0;-1.1656,-2.9725,0;.345,-5.1446,0;-3.1073,-1.3921,0;1.413,-2.8296,0;-5.4262,1.3689,0;.8064,1.0907,0;-3.0347,1.4824,0;-3.1264,.6213,0;1.9047,-5.1266,0;-3.6471,-.0102,0;.3941,-2.9545,0;-2.6465,-2.8822,0;-5.0767,-3.3597,0;-6.143,-1.7377,0;-7.6537,.4344,0;

Duplicates CHEMBL5185686_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.sdf

Formula	C₃₆H₅₅N₈O₁₂P
MW	822.85
InChIKey	KMZRRDOYGGTDJO-ACNKOZPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	114
Rotat_Bonds	31
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	20
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.37
logP	1.1436
PSA	314.51
MR	207.153
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-572.49009
PM7_Total_Energy_ev	-10378.70306
PM7_Electronic_Energy_ev	-120511.54754
PM7_Dipole_Debye	7.84093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	787.87
PM7_COSMO_Volue_cubic_ang	995.81
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	3.0823159941662617
OPENEYE_Name	[(1~{R},2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S},4~{R})-1-acetyl-4-(4-phenylbutoxy)pyrrolidine-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-amino-1-methyl-3-oxo-propyl] dihydrogen phosphate
SMILES	c1ccc(cc1)CCCCOC2CC(N(C2)C(=O)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(C)OP(=O)(O)O)CO)Cc3c[nH]cn3)CC(C)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](NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)C)OCCCCc1ccccc1)CC(C)C)Cc1nc[nH]c1
InChI	1/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/f/h38,40-43,52-53H,37H2
InChI_3D	1S/C36H55N8O12P/c1-21(2)14-27(41-36(51)30-16-26(18-44(30)23(4)46)55-13-9-8-12-24-10-6-5-7-11-24)33(48)40-28(15-25-17-38-20-39-25)34(49)42-29(19-45)35(50)43-31(32(37)47)22(3)56-57(52,53)54/h5-7,10-11,17,20-22,26-31,45H,8-9,12-16,18-19H2,1-4H3,(H2,37,47)(H,38,39)(H,40,48)(H,41,51)(H,42,49)(H,43,50)(H2,52,53,54)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
AuxInfo	1/1/N:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,51,53,54,55,56,57/E:(1,2)(6,7)(10,11)(52,53,54)/F:21,22,23,20,1,2,3,26,27,4,5,24,29,28,25,16,6,17,30,7,35,36,11,8,9,19,33,32,34,18,31,12,14,13,15,10,40,38,37,43,41,44,42,39,52,46,47,49,48,50,45,53,54,51,55,56,57/E:(1,2)(6,7)(10,11)(52,53)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;;;;;;;s10s16;s16s17;s11;;;;s8;s9;s24;s26;;s27;;s12;s13s25;s14s28;s15s30;s21s22s28;s23s31;d7s9;s6s7;s11s17s18;s12;s10s33;s15s31;s14s32;s13s34;d10;d11;d12;d13;d14;d15;;s30;;;s19s29;s36;d51s53s54s56;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s38;s40;s40;s41;s42;s43;s44;s52;s53;s54;/rC:4.6662,-16.859,0;3.6879,-16.6517,0;5.3393,-16.1194,0;3.3795,-15.695,0;5.0309,-15.1627,0;;1.6196,0,0;4.0494,-14.9456,0;.3065,-.9519,0;1.3418,-6.3237,0;3.9307,-6.8163,0;-4.3235,1.1842,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-4.21,-1.2073,0;1.4785,-7.6534,0;2.9589,-8.3159,0;2.15,-6.9126,0;1.9786,-8.5211,0;4.7971,-7.3156,0;2.406,-2.3158,0;2.6254,-3.7129,0;-6.5289,1.5536,0;3.7426,-13.9938,0;-.2824,-1.7601,0;3.4358,-13.042,0;3.1291,-12.0903,0;1.2283,-3.9322,0;2.8223,-11.1385,0;-3.9906,-2.6044,0;-4.9124,.3759,0;-.8712,-2.5684,0;.6394,-4.7405,0;-3.4018,-1.7962,0;1.8171,-3.124,0;-5.7206,.9648,0;1.3079,-.9519,0;.8072,.5907,0;3.065,-7.317,0;-3.3292,1.0783,0;1.4476,-5.3293,0;-4.1042,-.2129,0;-.063,-3.1572,0;-2.5935,-2.385,0;.4277,-6.7292,0;3.9299,-5.8163,0;-4.7291,2.0982,0;-1.5736,-.9851,0;-1.0829,-4.5571,0;-5.1241,-1.6128,0;-7.4872,-1.4599,0;-4.5795,-3.4127,0;-6.0901,-1.2406,0;-7.7066,-.0628,0;2.5155,-10.1867,0;-6.3095,.1565,0;-6.8984,-.6517,0;4.8196,-17.3349,0;3.353,-17.023,0;5.8279,-16.2252,0;2.8904,-15.5913,0;5.3674,-14.7929,0;-.4756,.1543,0;2.0953,.1539,0;1.0735,-7.9467,0;1.1448,-7.281,0;3.4589,-8.3168,0;3.0099,-8.8133,0;2.3997,-6.4794,0;1.5215,-8.7238,0;5.0467,-6.8824,0;4.5474,-7.7488,0;5.2303,-7.5652,0;2.0019,-2.0213,0;2.8101,-2.6102,0;2.7004,-1.9116,0;2.3309,-4.117,0;2.9198,-3.3087,0;3.0295,-4.0073,0;-6.2344,1.9578,0;-6.8233,1.1495,0;-6.933,1.8481,0;3.2668,-14.1472,0;4.2185,-13.8404,0;.1218,-2.0546,0;-.6865,-1.4657,0;2.96,-13.1954,0;3.9117,-12.8886,0;2.6532,-12.2437,0;3.6049,-11.9369,0;1.6324,-4.2267,0;.8241,-3.6378,0;2.3464,-11.2919,0;3.2981,-10.9851,0;-4.3948,-2.31,0;-3.5865,-2.8988,0;-5.2068,-.0282,0;-1.1656,-2.9725,0;.345,-5.1446,0;-3.1073,-1.3921,0;1.413,-2.8296,0;-5.4262,1.3689,0;.8064,1.0907,0;-3.0347,1.4824,0;-3.1264,.6213,0;1.9047,-5.1266,0;-3.6471,-.0102,0;.3941,-2.9545,0;-2.6465,-2.8822,0;-5.0767,-3.3597,0;-6.143,-1.7377,0;-7.6537,.4344,0;
Duplicates	CHEMBL5185686_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185686_t0.sdf