CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100294 (316)

Formula C₁₈H₁₅Cl₂NO

MW 332.23

InChIKey ASLBMNKEVTVLHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 5.0025

PSA 25.16

MR 91.7648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.02174

PM7_Total_Energy_ev -3427.83617

PM7_Electronic_Energy_ev -24259.01929

PM7_Dipole_Debye 4.64916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 339.65

PM7_COSMO_Volue_cubic_ang 381.85

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.171

PM7_Global_Hardness_ev 4.0855

PM7_Global_Softness_ev 0.24476808224207564

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.021375

PM7_Electrophilicity_ev 2.7444572573736385

OPENEYE_Name [4-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methanol

SMILES c1ccc(c(c1)Cn2cc(c(c2)CO)c3ccc(cc3)Cl)Cl

Canonical_SMILES OCc1cn(cc1c1ccc(cc1)Cl)Cc1ccccc1Cl

InChI 1/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2

InChI_3D 1S/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2

AuxInfo 1/0/N:1,2,5,6,3,4,7,8,17,10,9,18,11,13,14,15,12,16,21,22,19,20/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s3d4;d9s11;d5;d10s12;s7d8;d6s13;s13;s14;s9s10s17;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;/rC:-.3766,5.0413,0;.4857,5.5477,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.375,4.0413,0;1.3585,5.049,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;.4977,3.5426,0;1.0015,0,0;-1.7727,-2.4331,0;1.3689,4.0439,0;.4993,2.5426,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;-2.3615,-3.2414,0;2.2372,3.5478,0;-.8107,5.2894,0;.4828,6.0477,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.8073,3.79,0;1.7896,5.3022,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7821,1.1061,0;1.789,1.1056,0;.9993,2.5434,0;-.0007,2.5418,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates CHEMBL100294

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.sdf

Formula	C₁₈H₁₅Cl₂NO
MW	332.23
InChIKey	ASLBMNKEVTVLHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	5.0025
PSA	25.16
MR	91.7648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.02174
PM7_Total_Energy_ev	-3427.83617
PM7_Electronic_Energy_ev	-24259.01929
PM7_Dipole_Debye	4.64916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	339.65
PM7_COSMO_Volue_cubic_ang	381.85
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.171
PM7_Global_Hardness_ev	4.0855
PM7_Global_Softness_ev	0.24476808224207564
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.021375
PM7_Electrophilicity_ev	2.7444572573736385
OPENEYE_Name	[4-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methanol
SMILES	c1ccc(c(c1)Cn2cc(c(c2)CO)c3ccc(cc3)Cl)Cl
Canonical_SMILES	OCc1cn(cc1c1ccc(cc1)Cl)Cc1ccccc1Cl
InChI	1/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2
InChI_3D	1S/C18H15Cl2NO/c19-16-7-5-13(6-8-16)17-11-21(10-15(17)12-22)9-14-3-1-2-4-18(14)20/h1-8,10-11,22H,9,12H2
AuxInfo	1/0/N:1,2,5,6,3,4,7,8,17,10,9,18,11,13,14,15,12,16,21,22,19,20/E:(5,6)(7,8)/rA:37nCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;;;s3d4;d9s11;d5;d10s12;s7d8;d6s13;s13;s14;s9s10s17;s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s20;/rC:-.3766,5.0413,0;.4857,5.5477,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.375,4.0413,0;1.3585,5.049,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;;.4977,3.5426,0;1.0015,0,0;-1.7727,-2.4331,0;1.3689,4.0439,0;.4993,2.5426,0;1.5883,-.8097,0;.5008,1.5426,0;2.1751,-1.6195,0;-2.3615,-3.2414,0;2.2372,3.5478,0;-.8107,5.2894,0;.4828,6.0477,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.8073,3.79,0;1.7896,5.3022,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-.7821,1.1061,0;1.789,1.1056,0;.9993,2.5434,0;-.0007,2.5418,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	CHEMBL100294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100294.sdf