CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103485 (3589)

Formula C₃₇H₄₉N₇O₉

MW 735.84

InChIKey JPZHZXSVRPEHCL-QCLDAOJJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 53

Number_Rings 3

Number_Bonds 104

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 16

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.29

logP 4.222

PSA 250.91

MR 194.705

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.24637

PM7_Total_Energy_ev -9170.87479

PM7_Electronic_Energy_ev -117114.64604

PM7_Dipole_Debye 6.92599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.271

PM7_COSMO_Area_square_ang 601.35

PM7_COSMO_Volue_cubic_ang 917.52

PM7_Electron_Affinity_ev 0.271

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 2.37252326484291

OPENEYE_Name (3~{S})-3-[[(2~{S})-6-acetamido-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)OC(C)(C)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)C

InChI 1/C37H49N7O9/c1-22(45)39-17-11-10-16-27(33(49)43-30(20-31(46)47)35(51)42-28(32(38)48)18-23-12-6-5-7-13-23)41-34(50)29(44-36(52)53-37(2,3)4)19-24-21-40-26-15-9-8-14-25(24)26/h5-9,12-15,21,27-30,40H,10-11,16-20H2,1-4H3,(H2,38,48)(H,39,45)(H,41,50)(H,42,51)(H,43,49)(H,44,52)(H,46,47)/f/h39,41-44,46H,38H2

InChI_3D 1S/C37H49N7O9/c1-22(45)39-17-11-10-16-27(33(49)43-30(20-31(46)47)35(51)42-28(32(38)48)18-23-12-6-5-7-13-23)41-34(50)29(44-36(52)53-37(2,3)4)19-24-21-40-26-15-9-8-14-25(24)26/h5-9,12-15,21,27-30,40H,10-11,16-20H2,1-4H3,(H2,38,48)(H,39,45)(H,41,50)(H,42,51)(H,43,49)(H,44,52)(H,46,47)/t27-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,3,4,2,5,29,30,7,8,6,9,31,32,26,27,28,10,15,12,13,11,14,36,33,34,35,20,16,19,17,18,21,37,39,40,38,43,41,42,44,45,50,52,46,49,47,48,51,53/E:(2,3,4)(6,7)(12,13)(46,47)/F:22,23,24,25,1,3,4,2,5,29,30,7,8,6,9,31,32,26,27,28,10,15,12,13,11,14,36,33,34,35,20,16,19,17,18,21,37,39,40,38,43,41,42,44,45,52,50,46,49,47,48,51,53/E:(2,3,4)(6,7)(12,13)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;s15;;;;s12;s13;s20;;s29;s29;s30;s16s26;s17s27;s18s28;s19s31;s23s24s25;s10s14;s16;s15s32;s18s33;s19s35;s17s36;s21s34;d15;d16;d17;d18;d19;d20;d21;s20;s21s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s41;s42;s43;s44;s52;/rC:13.476,-2.8421,0;;12.809,-3.5872,0;13.1698,-1.8901,0;0,1.0058,0;.868,-.4978,0;11.8258,-3.3782,0;12.1866,-1.6811,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;11.5096,-2.424,0;2.6938,-.3125,0;1.736,1.0058,0;4.5462,4.8799,0;9.3454,-2.9863,0;4.2628,-1.9057,0;9.0182,-.3608,0;6.3729,-.3096,0;7.4492,1.2324,0;2.1527,-3.5018,0;4.2372,5.831,0;-.2846,-2.4724,0;1.1277,-2.3984,0;-.2106,-3.8847,0;10.5315,-2.2161,0;3.0028,-1.2636,0;7.7581,.2813,0;4.8039,1.2836,0;4.4949,2.2346,0;5.1129,.3325,0;4.186,3.1857,0;9.5533,-2.0081,0;3.3117,-2.2146,0;8.0671,-.6698,0;5.4218,-.6186,0;.4585,-3.1416,0;2.6938,1.3169,0;8.3943,-3.2952,0;3.877,4.1368,0;9.7613,-1.03,0;7.116,-.9788,0;4.4708,-.9275,0;2.3607,-2.5236,0;5.5243,4.6719,0;10.0885,-3.6554,0;5.0059,-2.5748,0;9.2261,.6173,0;6.5809,.6685,0;6.471,1.4403,0;2.8958,-4.1709,0;8.1183,1.9755,0;1.2016,-3.8107,0;13.9651,-2.9461,0;-.4327,-.2506,0;12.9642,-4.0625,0;13.5049,-1.5191,0;-.4337,1.2545,0;.8677,-.9978,0;11.4923,-3.7507,0;12.0335,-1.2051,0;.868,2.0138,0;3.7858,.5023,0;4.7127,5.9855,0;3.7617,5.6765,0;4.0827,6.3065,0;-.6192,-2.8439,0;.05,-2.1008,0;-.6561,-2.1378,0;.7561,-2.0639,0;1.4992,-2.733,0;1.4623,-2.0269,0;.1609,-4.2193,0;-.5822,-3.5501,0;-.5452,-4.2562,0;10.4275,-2.7052,0;10.6354,-1.727,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.2826,.1268,0;8.2337,.4358,0;5.2794,1.4381,0;4.3284,1.1291,0;4.9705,2.3891,0;4.0194,2.0802,0;5.5884,.487,0;4.6373,.178,0;4.6615,3.3402,0;3.7104,3.0312,0;9.0643,-1.9041,0;3.4662,-2.6902,0;8.2216,-1.1453,0;5.5763,-1.0941,0;2.8483,1.7924,0;8.0227,-2.9607,0;8.2903,-3.7843,0;3.3879,4.2408,0;10.2368,-.8755,0;7.012,-1.4678,0;4.0992,-.593,0;1.9891,-2.189,0;7.9638,2.451,0;

Duplicates CHEMBL103485

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.sdf

Formula	C₃₇H₄₉N₇O₉
MW	735.84
InChIKey	JPZHZXSVRPEHCL-QCLDAOJJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	53
Number_Rings	3
Number_Bonds	104
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	16
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.29
logP	4.222
PSA	250.91
MR	194.705
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.24637
PM7_Total_Energy_ev	-9170.87479
PM7_Electronic_Energy_ev	-117114.64604
PM7_Dipole_Debye	6.92599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.271
PM7_COSMO_Area_square_ang	601.35
PM7_COSMO_Volue_cubic_ang	917.52
PM7_Electron_Affinity_ev	0.271
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	2.37252326484291
OPENEYE_Name	(3~{S})-3-[[(2~{S})-6-acetamido-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)C)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)OC(C)(C)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)CCCCNC(=O)C
InChI	1/C37H49N7O9/c1-22(45)39-17-11-10-16-27(33(49)43-30(20-31(46)47)35(51)42-28(32(38)48)18-23-12-6-5-7-13-23)41-34(50)29(44-36(52)53-37(2,3)4)19-24-21-40-26-15-9-8-14-25(24)26/h5-9,12-15,21,27-30,40H,10-11,16-20H2,1-4H3,(H2,38,48)(H,39,45)(H,41,50)(H,42,51)(H,43,49)(H,44,52)(H,46,47)/f/h39,41-44,46H,38H2
InChI_3D	1S/C37H49N7O9/c1-22(45)39-17-11-10-16-27(33(49)43-30(20-31(46)47)35(51)42-28(32(38)48)18-23-12-6-5-7-13-23)41-34(50)29(44-36(52)53-37(2,3)4)19-24-21-40-26-15-9-8-14-25(24)26/h5-9,12-15,21,27-30,40H,10-11,16-20H2,1-4H3,(H2,38,48)(H,39,45)(H,41,50)(H,42,51)(H,43,49)(H,44,52)(H,46,47)/t27-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,3,4,2,5,29,30,7,8,6,9,31,32,26,27,28,10,15,12,13,11,14,36,33,34,35,20,16,19,17,18,21,37,39,40,38,43,41,42,44,45,50,52,46,49,47,48,51,53/E:(2,3,4)(6,7)(12,13)(46,47)/F:22,23,24,25,1,3,4,2,5,29,30,7,8,6,9,31,32,26,27,28,10,15,12,13,11,14,36,33,34,35,20,16,19,17,18,21,37,39,40,38,43,41,42,44,45,52,50,46,49,47,48,51,53/E:(2,3,4)(6,7)(12,13)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;;;s15;;;;s12;s13;s20;;s29;s29;s30;s16s26;s17s27;s18s28;s19s31;s23s24s25;s10s14;s16;s15s32;s18s33;s19s35;s17s36;s21s34;d15;d16;d17;d18;d19;d20;d21;s20;s21s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s38;s39;s39;s40;s41;s42;s43;s44;s52;/rC:13.476,-2.8421,0;;12.809,-3.5872,0;13.1698,-1.8901,0;0,1.0058,0;.868,-.4978,0;11.8258,-3.3782,0;12.1866,-1.6811,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;11.5096,-2.424,0;2.6938,-.3125,0;1.736,1.0058,0;4.5462,4.8799,0;9.3454,-2.9863,0;4.2628,-1.9057,0;9.0182,-.3608,0;6.3729,-.3096,0;7.4492,1.2324,0;2.1527,-3.5018,0;4.2372,5.831,0;-.2846,-2.4724,0;1.1277,-2.3984,0;-.2106,-3.8847,0;10.5315,-2.2161,0;3.0028,-1.2636,0;7.7581,.2813,0;4.8039,1.2836,0;4.4949,2.2346,0;5.1129,.3325,0;4.186,3.1857,0;9.5533,-2.0081,0;3.3117,-2.2146,0;8.0671,-.6698,0;5.4218,-.6186,0;.4585,-3.1416,0;2.6938,1.3169,0;8.3943,-3.2952,0;3.877,4.1368,0;9.7613,-1.03,0;7.116,-.9788,0;4.4708,-.9275,0;2.3607,-2.5236,0;5.5243,4.6719,0;10.0885,-3.6554,0;5.0059,-2.5748,0;9.2261,.6173,0;6.5809,.6685,0;6.471,1.4403,0;2.8958,-4.1709,0;8.1183,1.9755,0;1.2016,-3.8107,0;13.9651,-2.9461,0;-.4327,-.2506,0;12.9642,-4.0625,0;13.5049,-1.5191,0;-.4337,1.2545,0;.8677,-.9978,0;11.4923,-3.7507,0;12.0335,-1.2051,0;.868,2.0138,0;3.7858,.5023,0;4.7127,5.9855,0;3.7617,5.6765,0;4.0827,6.3065,0;-.6192,-2.8439,0;.05,-2.1008,0;-.6561,-2.1378,0;.7561,-2.0639,0;1.4992,-2.733,0;1.4623,-2.0269,0;.1609,-4.2193,0;-.5822,-3.5501,0;-.5452,-4.2562,0;10.4275,-2.7052,0;10.6354,-1.727,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.2826,.1268,0;8.2337,.4358,0;5.2794,1.4381,0;4.3284,1.1291,0;4.9705,2.3891,0;4.0194,2.0802,0;5.5884,.487,0;4.6373,.178,0;4.6615,3.3402,0;3.7104,3.0312,0;9.0643,-1.9041,0;3.4662,-2.6902,0;8.2216,-1.1453,0;5.5763,-1.0941,0;2.8483,1.7924,0;8.0227,-2.9607,0;8.2903,-3.7843,0;3.3879,4.2408,0;10.2368,-.8755,0;7.012,-1.4678,0;4.0992,-.593,0;1.9891,-2.189,0;7.9638,2.451,0;
Duplicates	CHEMBL103485
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103485.sdf