CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187161_t0 (2529058)

Formula C₁₇H₁₅N₇O₄

MW 381.35

InChIKey QJRRPERYCXAMEJ-RBWMBHBBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.65

logP 2.3823

PSA 165.81

MR 96.0682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.38536

PM7_Total_Energy_ev -4771.93422

PM7_Electronic_Energy_ev -34192.94142

PM7_Dipole_Debye 6.29585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.645

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 383.48

PM7_COSMO_Volue_cubic_ang 421.26

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.645

PM7_Energy_Gap_ev 8.485

PM7_Global_Hardness_ev 4.2425

PM7_Global_Softness_ev 0.2357100766057749

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -1.060625

PM7_Electrophilicity_ev 3.4398357395403654

OPENEYE_Name 2-hydroxy-5-[(~{E})-[4-[2-(1~{H}-tetrazol-5-yl)ethylcarbamoyl]phenyl]azo]benzoic acid

SMILES c1cc(ccc1C(=O)NCCc2nnn[nH]2)N=Nc3ccc(c(c3)C(=O)O)O

Canonical_SMILES O=C(c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)NCCc1[nH]nnn1

InChI 1/C17H15N7O4/c25-14-6-5-12(9-13(14)17(27)28)20-19-11-3-1-10(2-4-11)16(26)18-8-7-15-21-23-24-22-15/h1-6,9,25H,7-8H2,(H,18,26)(H,27,28)(H,21,22,23,24)/f/h18,21,27H

InChI_3D 1S/C17H15N7O4/c25-14-6-5-12(9-13(14)17(27)28)20-19-11-3-1-10(2-4-11)16(26)18-8-7-15-21-23-24-22-15/h1-6,9,25H,7-8H2,(H,18,26)(H,27,28)(H,21,22,23,24)/b20-19+

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,13,14,15,24,21,22,18,23,19,20,27,25,26,28/E:(1,2)(3,4)(21,22)(23,24)(27,28)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,13,14,15,24,21,22,23,18,20,19,27,25,28,26/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;s8;s9;s13;s16;d13;s18;d19;s10;s11w21;s13s20;s14s17;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s23;s24;s27;s28;/rC:-5.2885,-.1067,0;-4.7531,1.5436,0;-6.2447,.2035,0;-5.7093,1.8538,0;-9.8461,.4615,0;-10.8022,.7717,0;-9.3106,2.1118,0;-4.5476,.565,0;-10.2668,2.422,0;-6.4599,1.1854,0;-9.1051,1.1331,0;-11.0174,1.7535,0;;-3.5964,.2564,0;-10.4722,3.4007,0;-.9512,.3086,0;-1.9024,.6172,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-7.4111,1.494,0;-8.1539,.8245,0;.8073,.5909,0;-2.8536,.9258,0;-3.3881,-.7217,0;-9.7274,4.0679,0;-11.9686,2.0621,0;-11.4225,3.7121,0;-5.1837,-.5956,0;-4.3812,1.8778,0;-6.6151,-.1323,0;-5.812,2.3432,0;-9.7412,-.0274,0;-11.1726,.4359,0;-8.9387,2.446,0;-1.1055,-.167,0;-.7969,.7842,0;-2.0567,.1416,0;-1.7481,1.0928,0;.8065,1.0909,0;-2.9577,1.4148,0;-12.34,1.7274,0;-11.5252,4.2014,0;

Duplicates CHEMBL5187161_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.sdf

Formula	C₁₇H₁₅N₇O₄
MW	381.35
InChIKey	QJRRPERYCXAMEJ-RBWMBHBBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.65
logP	2.3823
PSA	165.81
MR	96.0682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.38536
PM7_Total_Energy_ev	-4771.93422
PM7_Electronic_Energy_ev	-34192.94142
PM7_Dipole_Debye	6.29585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.645
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	383.48
PM7_COSMO_Volue_cubic_ang	421.26
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.645
PM7_Energy_Gap_ev	8.485
PM7_Global_Hardness_ev	4.2425
PM7_Global_Softness_ev	0.2357100766057749
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-1.060625
PM7_Electrophilicity_ev	3.4398357395403654
OPENEYE_Name	2-hydroxy-5-[(~{E})-[4-[2-(1~{H}-tetrazol-5-yl)ethylcarbamoyl]phenyl]azo]benzoic acid
SMILES	c1cc(ccc1C(=O)NCCc2nnn[nH]2)N=Nc3ccc(c(c3)C(=O)O)O
Canonical_SMILES	O=C(c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)NCCc1[nH]nnn1
InChI	1/C17H15N7O4/c25-14-6-5-12(9-13(14)17(27)28)20-19-11-3-1-10(2-4-11)16(26)18-8-7-15-21-23-24-22-15/h1-6,9,25H,7-8H2,(H,18,26)(H,27,28)(H,21,22,23,24)/f/h18,21,27H
InChI_3D	1S/C17H15N7O4/c25-14-6-5-12(9-13(14)17(27)28)20-19-11-3-1-10(2-4-11)16(26)18-8-7-15-21-23-24-22-15/h1-6,9,25H,7-8H2,(H,18,26)(H,27,28)(H,21,22,23,24)/b20-19+
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,13,14,15,24,21,22,18,23,19,20,27,25,26,28/E:(1,2)(3,4)(21,22)(23,24)(27,28)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,13,14,15,24,21,22,23,18,20,19,27,25,28,26/E:(1,2)(3,4)/rA:43nCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;;s8;s9;s13;s16;d13;s18;d19;s10;s11w21;s13s20;s14s17;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s23;s24;s27;s28;/rC:-5.2885,-.1067,0;-4.7531,1.5436,0;-6.2447,.2035,0;-5.7093,1.8538,0;-9.8461,.4615,0;-10.8022,.7717,0;-9.3106,2.1118,0;-4.5476,.565,0;-10.2668,2.422,0;-6.4599,1.1854,0;-9.1051,1.1331,0;-11.0174,1.7535,0;;-3.5964,.2564,0;-10.4722,3.4007,0;-.9512,.3086,0;-1.9024,.6172,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;-7.4111,1.494,0;-8.1539,.8245,0;.8073,.5909,0;-2.8536,.9258,0;-3.3881,-.7217,0;-9.7274,4.0679,0;-11.9686,2.0621,0;-11.4225,3.7121,0;-5.1837,-.5956,0;-4.3812,1.8778,0;-6.6151,-.1323,0;-5.812,2.3432,0;-9.7412,-.0274,0;-11.1726,.4359,0;-8.9387,2.446,0;-1.1055,-.167,0;-.7969,.7842,0;-2.0567,.1416,0;-1.7481,1.0928,0;.8065,1.0909,0;-2.9577,1.4148,0;-12.34,1.7274,0;-11.5252,4.2014,0;
Duplicates	CHEMBL5187161_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187161_t0.sdf