CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191695 (2534025)

Formula C₁₉H₂₂Cl₂N₂O

MW 365.3

InChIKey AZINCARQSAZCSF-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.1

logP 6.2221

PSA 44.89

MR 100.78

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.29508

PM7_Total_Energy_ev -3832.737

PM7_Electronic_Energy_ev -29567.96693

PM7_Dipole_Debye 1.15036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 370.64

PM7_COSMO_Volue_cubic_ang 426.8

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.874743586039524

OPENEYE_Name ~{N}-cyclooctyl-4-(2,4-dichlorophenyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCCCCCC1

InChI 1/C19H22Cl2N2O/c20-14-8-9-16(17(21)11-14)13-10-18(22-12-13)19(24)23-15-6-4-2-1-3-5-7-15/h8-12,15,22H,1-7H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H22Cl2N2O/c20-14-8-9-16(17(21)11-14)13-10-18(22-12-13)19(24)23-15-6-4-2-1-3-5-7-15/h8-12,15,22H,1-7H2,(H,23,24)

AuxInfo 1/1/N:12,13,14,15,16,17,18,2,1,3,4,5,7,8,19,6,9,10,11,23,24,20,21,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s15;s16;s17s18;s5s10;s11s19;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5191695

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.sdf

Formula	C₁₉H₂₂Cl₂N₂O
MW	365.3
InChIKey	AZINCARQSAZCSF-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.1
logP	6.2221
PSA	44.89
MR	100.78
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.29508
PM7_Total_Energy_ev	-3832.737
PM7_Electronic_Energy_ev	-29567.96693
PM7_Dipole_Debye	1.15036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	370.64
PM7_COSMO_Volue_cubic_ang	426.8
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.874743586039524
OPENEYE_Name	~{N}-cyclooctyl-4-(2,4-dichlorophenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCCCCCC1
InChI	1/C19H22Cl2N2O/c20-14-8-9-16(17(21)11-14)13-10-18(22-12-13)19(24)23-15-6-4-2-1-3-5-7-15/h8-12,15,22H,1-7H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H22Cl2N2O/c20-14-8-9-16(17(21)11-14)13-10-18(22-12-13)19(24)23-15-6-4-2-1-3-5-7-15/h8-12,15,22H,1-7H2,(H,23,24)
AuxInfo	1/1/N:12,13,14,15,16,17,18,2,1,3,4,5,7,8,19,6,9,10,11,23,24,20,21,22/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s15;s16;s17s18;s5s10;s11s19;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-6.14,.2723,0;-5.4663,-.4784,0;-6.0871,1.2759,0;-4.463,-.5362,0;-5.3367,1.9444,0;-3.7124,.1323,0;-4.3333,1.8865,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-6.6154,.4271,0;-6.4128,-.1467,0;-5.9124,-.7041,0;-5.3643,-.9678,0;-6.3125,1.7222,0;-6.5764,1.1729,0;-4.62,-1.0109,0;-4.0451,-.8108,0;-5.1796,2.4191,0;-5.7545,2.2189,0;-3.4863,-.3137,0;-3.2235,.237,0;-3.8861,2.1101,0;-4.4341,2.3763,0;-3.391,1.5493,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5191695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191695.sdf