CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190876 (2533136)

Formula C₃₁H₃₇N₅O₇

MW 591.66

InChIKey KIRIGTQPZIKIAF-SDVDAHEINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.93

logP 3.6538

PSA 168.58

MR 161.685

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.45315

PM7_Total_Energy_ev -7305.63505

PM7_Electronic_Energy_ev -75943.09357

PM7_Dipole_Debye 6.52163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 564.75

PM7_COSMO_Volue_cubic_ang 723.44

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.942

PM7_Global_Hardness_ev 3.971

PM7_Global_Softness_ev 0.2518257365902795

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.99275

PM7_Electrophilicity_ev 3.122689498866784

OPENEYE_Name [(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] pyridine-3-carboxylate

SMILES c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3cccnc3)CC4C(=O)NCCC4)CC(C)C)c(c1)OC

Canonical_SMILES COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1cccnc1)C[C@@H]1CCCNC1=O)CC(C)C

InChI 1/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H

InChI_3D 1S/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1

AuxInfo 1/1/N:23,24,25,1,2,19,20,3,4,5,7,21,28,27,6,8,26,31,22,10,9,11,29,30,13,17,12,14,18,16,15,32,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s6;s3d8;s4d9;d5s9;d6;;s10;s13;;;;s19;s19;s14s20;;;;s17;s22;;s17s27;s18s28;s23s24s28;d7s8;s11s13;s14s21;s16s30;s18s29;d14;d15;d16;d17;d18;s12s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;s36;/rC:0,1.0058,0;11.6557,-1.3266,0;11.1519,-.4628,0;.868,1.5138,0;;2.6938,-.3125,0;11.1545,-2.1979,0;9.6506,-1.3327,0;1.736,-.0012,0;10.1519,-.4614,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;6.9935,5.8317,0;9.6518,.4046,0;4.2858,.5024,0;7.6517,2.1365,0;5.7858,.6364,0;5.02,5.4766,0;5.6666,4.7137,0;5.3619,6.4219,0;6.6516,4.8865,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;10.1493,-2.2054,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;10.1518,1.2706,0;4.7857,1.3684,0;8.1517,3.0026,0;4.9197,1.1364,0;.8675,-1.4978,0;8.6518,.4045,0;-.4337,1.2545,0;12.1557,-1.3252,0;11.4013,-.0294,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;11.4064,-2.6298,0;9.1506,-1.332,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.7188,1.0205,0;8.5848,1.5206,0;7.1517,3.1365,0;6.1517,3.1364,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;

Duplicates CHEMBL5190876

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.sdf

Formula	C₃₁H₃₇N₅O₇
MW	591.66
InChIKey	KIRIGTQPZIKIAF-SDVDAHEINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.93
logP	3.6538
PSA	168.58
MR	161.685
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.45315
PM7_Total_Energy_ev	-7305.63505
PM7_Electronic_Energy_ev	-75943.09357
PM7_Dipole_Debye	6.52163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	564.75
PM7_COSMO_Volue_cubic_ang	723.44
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.942
PM7_Global_Hardness_ev	3.971
PM7_Global_Softness_ev	0.2518257365902795
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.99275
PM7_Electrophilicity_ev	3.122689498866784
OPENEYE_Name	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indole-2-carbonyl)amino]-4-methyl-pentanoyl]amino]-2-oxo-4-[(3~{S})-2-oxo-3-piperidyl]butyl] pyridine-3-carboxylate
SMILES	c1cc2c(cc([nH]2)C(=O)NC(C(=O)NC(C(=O)COC(=O)c3cccnc3)CC4C(=O)NCCC4)CC(C)C)c(c1)OC
Canonical_SMILES	COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1cccnc1)C[C@@H]1CCCNC1=O)CC(C)C
InChI	1/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/f/h33,35-36H
InChI_3D	1S/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1
AuxInfo	1/1/N:23,24,25,1,2,19,20,3,4,5,7,21,28,27,6,8,26,31,22,10,9,11,29,30,13,17,12,14,18,16,15,32,34,33,36,35,40,37,41,39,38,42,43/E:(1,2)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s6;s3d8;s4d9;d5s9;d6;;s10;s13;;;;s19;s19;s14s20;;;;s17;s22;;s17s27;s18s28;s23s24s28;d7s8;s11s13;s14s21;s16s30;s18s29;d14;d15;d16;d17;d18;s12s25;s15s26;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s33;s34;s35;s36;/rC:0,1.0058,0;11.6557,-1.3266,0;11.1519,-.4628,0;.868,1.5138,0;;2.6938,-.3125,0;11.1545,-2.1979,0;9.6506,-1.3327,0;1.736,-.0012,0;10.1519,-.4614,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;6.9935,5.8317,0;9.6518,.4046,0;4.2858,.5024,0;7.6517,2.1365,0;5.7858,.6364,0;5.02,5.4766,0;5.6666,4.7137,0;5.3619,6.4219,0;6.6516,4.8865,0;4.786,-2.3636,0;5.786,-3.3636,0;.0012,-1.9973,0;8.1518,1.2705,0;6.6517,3.1365,0;5.7859,-1.3636,0;6.6517,2.1365,0;5.7859,-.3636,0;5.786,-2.3636,0;10.1493,-2.2054,0;2.6938,1.3169,0;6.3504,6.6042,0;4.7859,-.3636,0;6.6518,1.1365,0;7.9785,6.0044,0;10.1518,1.2706,0;4.7857,1.3684,0;8.1517,3.0026,0;4.9197,1.1364,0;.8675,-1.4978,0;8.6518,.4045,0;-.4337,1.2545,0;12.1557,-1.3252,0;11.4013,-.0294,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;11.4064,-2.6298,0;9.1506,-1.332,0;4.5863,5.7253,0;4.7001,5.0923,0;5.2343,4.4624,0;5.8381,4.244,0;5.359,6.9219,0;4.8692,6.5068,0;7.1441,4.8002,0;4.786,-2.8636,0;4.7859,-1.8636,0;4.286,-2.3637,0;6.286,-3.3636,0;5.286,-3.3636,0;5.7861,-3.8636,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.7188,1.0205,0;8.5848,1.5206,0;7.1517,3.1365,0;6.1517,3.1364,0;5.2859,-1.3636,0;6.2859,-1.3636,0;6.1517,2.1364,0;6.2859,-.3636,0;6.286,-2.3636,0;2.8483,1.7924,0;6.5205,7.0744,0;4.5359,-.7967,0;7.0848,.8865,0;
Duplicates	CHEMBL5190876
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190876.sdf