CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190415 (2532638)

Formula C₁₄H₁₄Cl₂N₂O

MW 297.18

InChIKey AZMHXVIBQAYMTO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 3.96

logP 4.5192

PSA 44.89

MR 78.8589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.84255

PM7_Total_Energy_ev -3110.37636

PM7_Electronic_Energy_ev -20157.49122

PM7_Dipole_Debye 1.07979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 308.72

PM7_COSMO_Volue_cubic_ang 336.61

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.0165

PM7_Electronigativity_ev 5.0165

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.9015648852761444

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

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

Canonical_SMILES CCCNC(=O)c1[nH]cc(c1)c1ccc(cc1Cl)Cl

InChI 1/C14H14Cl2N2O/c1-2-5-17-14(19)13-6-9(8-18-13)11-4-3-10(15)7-12(11)16/h3-4,6-8,18H,2,5H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C14H14Cl2N2O/c1-2-5-17-14(19)13-6-9(8-18-13)11-4-3-10(15)7-12(11)16/h3-4,6-8,18H,2,5H2,1H3,(H,17,19)

AuxInfo 1/1/N:12,13,2,1,14,3,4,5,7,8,6,9,10,11,18,19,16,15,17/F:m/rA:33nCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s13;s5s10;s11s14;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s16;/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;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;.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;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.7974,1.3752,0;-3.106,.424,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5190415

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.sdf

Formula	C₁₄H₁₄Cl₂N₂O
MW	297.18
InChIKey	AZMHXVIBQAYMTO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	3.96
logP	4.5192
PSA	44.89
MR	78.8589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.84255
PM7_Total_Energy_ev	-3110.37636
PM7_Electronic_Energy_ev	-20157.49122
PM7_Dipole_Debye	1.07979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	308.72
PM7_COSMO_Volue_cubic_ang	336.61
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.0165
PM7_Electronigativity_ev	5.0165
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.9015648852761444
OPENEYE_Name	4-(2,4-dichlorophenyl)-~{N}-propyl-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NCCC)Cl)Cl
Canonical_SMILES	CCCNC(=O)c1[nH]cc(c1)c1ccc(cc1Cl)Cl
InChI	1/C14H14Cl2N2O/c1-2-5-17-14(19)13-6-9(8-18-13)11-4-3-10(15)7-12(11)16/h3-4,6-8,18H,2,5H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C14H14Cl2N2O/c1-2-5-17-14(19)13-6-9(8-18-13)11-4-3-10(15)7-12(11)16/h3-4,6-8,18H,2,5H2,1H3,(H,17,19)
AuxInfo	1/1/N:12,13,2,1,14,3,4,5,7,8,6,9,10,11,18,19,16,15,17/F:m/rA:33nCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s13;s5s10;s11s14;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s16;/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;-4.8541,1.5169,0;-3.9029,1.2082,0;-2.9517,.8996,0;.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;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;-3.7486,1.6838,0;-4.0572,.7326,0;-2.7974,1.3752,0;-3.106,.424,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5190415
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190415.sdf