CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196612 (2539424)

Formula C₁₉H₁₈BrN₃O₆S

MW 496.33

InChIKey XXYZNYWBHWOAET-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 3.2517

PSA 145.28

MR 115.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.6878

PM7_Total_Energy_ev -5305.46922

PM7_Electronic_Energy_ev -40501.10201

PM7_Dipole_Debye 5.19718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.727

PM7_LUMO_Energy_ev -1.332

PM7_COSMO_Area_square_ang 428.96

PM7_COSMO_Volue_cubic_ang 487.24

PM7_Electron_Affinity_ev 1.332

PM7_Ionization_Energy_ev 9.727

PM7_Energy_Gap_ev 8.395

PM7_Global_Hardness_ev 4.1975

PM7_Global_Softness_ev 0.23823704586063132

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.049375

PM7_Electrophilicity_ev 3.6420929422275163

OPENEYE_Name 2-[[5-[(1~{R})-1-(4-bromophenyl)sulfonyl-3,6-dihydro-2~{H}-pyridin-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid

SMILES c1cc(ccc1S(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)Br

Canonical_SMILES OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1ccc(cc1)Br

InChI 1/C19H18BrN3O6S/c20-14-1-3-15(4-2-14)30(28,29)23-7-5-12(6-8-23)13-9-16(24)18(21-10-13)19(27)22-11-17(25)26/h1-5,9-10,24H,6-8,11H2,(H,22,27)(H,25,26)/f/h22,25H

InChI_3D 1S/C19H18BrN3O6S/c20-14-1-3-15(4-2-14)30(28,29)23-7-5-12(6-8-23)13-9-16(24)18(21-10-13)19(27)22-11-17(25)26/h1-5,9-10,24H,6-8,11H2,(H,22,27)(H,25,26)

AuxInfo 1/1/N:3,4,1,2,12,17,16,18,5,6,19,13,7,10,9,8,15,11,14,30,20,22,21,27,24,28,23,25,26,29/E:(1,2)(3,4)(25,26)(28,29)/F:3,4,1,2,12,17,16,18,5,6,19,13,7,10,9,8,15,11,14,30,20,22,21,27,28,24,23,25,26,29/E:(1,2)(3,4)(28,29)/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;s1d2;s3d4;d8;;s7d12;s11;;s12;s13;s17;s15;d6s11;s16s18;s14s19;d14;d15;;;s8;s15;s9s21d25d26;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;s27;s28;/rC:-5.1986,-3.014,0;-6.0683,-1.5127,0;-6.0684,-3.5179,0;-6.9381,-2.0166,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-5.203,-2.014,0;-6.9426,-3.0217,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;2.6054,3.4976,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3377,-1.5127,0;-7.8079,-3.523,0;-4.7649,-3.2628,0;-6.0683,-1.0127,0;-6.0662,-4.0179,0;-7.3708,-1.7659,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;

Duplicates CHEMBL5196612

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.sdf

Formula	C₁₉H₁₈BrN₃O₆S
MW	496.33
InChIKey	XXYZNYWBHWOAET-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	3.2517
PSA	145.28
MR	115.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.6878
PM7_Total_Energy_ev	-5305.46922
PM7_Electronic_Energy_ev	-40501.10201
PM7_Dipole_Debye	5.19718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.727
PM7_LUMO_Energy_ev	-1.332
PM7_COSMO_Area_square_ang	428.96
PM7_COSMO_Volue_cubic_ang	487.24
PM7_Electron_Affinity_ev	1.332
PM7_Ionization_Energy_ev	9.727
PM7_Energy_Gap_ev	8.395
PM7_Global_Hardness_ev	4.1975
PM7_Global_Softness_ev	0.23823704586063132
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.049375
PM7_Electrophilicity_ev	3.6420929422275163
OPENEYE_Name	2-[[5-[(1~{R})-1-(4-bromophenyl)sulfonyl-3,6-dihydro-2~{H}-pyridin-4-yl]-3-hydroxy-pyridine-2-carbonyl]amino]acetic acid
SMILES	c1cc(ccc1S(=O)(=O)N2CC=C(CC2)c3cc(c(nc3)C(=O)NCC(=O)O)O)Br
Canonical_SMILES	OC(=O)CNC(=O)c1ncc(cc1O)C1=CCN(CC1)S(=O)(=O)c1ccc(cc1)Br
InChI	1/C19H18BrN3O6S/c20-14-1-3-15(4-2-14)30(28,29)23-7-5-12(6-8-23)13-9-16(24)18(21-10-13)19(27)22-11-17(25)26/h1-5,9-10,24H,6-8,11H2,(H,22,27)(H,25,26)/f/h22,25H
InChI_3D	1S/C19H18BrN3O6S/c20-14-1-3-15(4-2-14)30(28,29)23-7-5-12(6-8-23)13-9-16(24)18(21-10-13)19(27)22-11-17(25)26/h1-5,9-10,24H,6-8,11H2,(H,22,27)(H,25,26)
AuxInfo	1/1/N:3,4,1,2,12,17,16,18,5,6,19,13,7,10,9,8,15,11,14,30,20,22,21,27,24,28,23,25,26,29/E:(1,2)(3,4)(25,26)(28,29)/F:3,4,1,2,12,17,16,18,5,6,19,13,7,10,9,8,15,11,14,30,20,22,21,27,28,24,23,25,26,29/E:(1,2)(3,4)(28,29)/CRV:30.6/rA:48cCCCCCCCCCCCCCCCCCCCNNNOOOOOOSBrHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;s1d2;s3d4;d8;;s7d12;s11;;s12;s13;s17;s15;d6s11;s16s18;s14s19;d14;d15;;;s8;s15;s9s21d25d26;s10;s1;s2;s3;s4;s5;s6;s12;s16;s16;s17;s17;s18;s18;s19;s19;s22;s27;s28;/rC:-5.1986,-3.014,0;-6.0683,-1.5127,0;-6.0684,-3.5179,0;-6.9381,-2.0166,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-5.203,-2.014,0;-6.9426,-3.0217,0;.8675,1.5027,0;-1.7284,-1.0038,0;-1.7328,-.0038,0;1.735,2.0001,0;3.4729,3.995,0;-2.5982,-1.5076,0;-2.5981,.4975,0;-3.4679,-.0063,0;2.6054,3.4976,0;0,2.0104,0;-3.4724,-1.0115,0;1.7379,3.0001,0;2.5995,1.4976,0;4.3375,3.4925,0;-4.839,-.6474,0;-3.8364,-2.378,0;1.7328,-.0038,0;3.4759,4.995,0;-4.3377,-1.5127,0;-7.8079,-3.523,0;-4.7649,-3.2628,0;-6.0683,-1.0127,0;-6.0662,-4.0179,0;-7.3708,-1.7659,0;0,-.5,0;-1.3012,1.7514,0;-1.2947,-1.2525,0;-2.2755,-1.8896,0;-2.9176,-1.8924,0;-2.9197,.8804,0;-2.2765,.8804,0;-3.9605,-.0919,0;-3.6387,.4636,0;2.8542,3.0638,0;2.3567,3.9313,0;1.3057,3.2514,0;2.1662,.2456,0;3.9096,5.2437,0;
Duplicates	CHEMBL5196612
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196612.sdf