CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196792 (2539621)

Formula C₂₃H₁₄ClN₃O

MW 383.84

InChIKey HMWSBTJCAVBIAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 5.4581

PSA 47.78

MR 111.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.76737

PM7_Total_Energy_ev -4132.69063

PM7_Electronic_Energy_ev -34023.74646

PM7_Dipole_Debye 2.27834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 363.75

PM7_COSMO_Volue_cubic_ang 430.79

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.96997871788217

OPENEYE_Name (4-chlorophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone

SMILES c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1

InChI 1/C23H14ClN3O/c24-16-11-9-15(10-12-16)22(28)19-7-3-6-18-17-5-1-2-8-20(17)27(21(18)19)23-25-13-4-14-26-23/h1-14H

InChI_3D 1S/C23H14ClN3O/c24-16-11-9-15(10-12-16)22(28)19-7-3-6-18-17-5-1-2-8-20(17)27(21(18)19)23-25-13-4-14-26-23/h1-14H

AuxInfo 1/0/N:1,2,3,12,4,5,6,9,7,8,10,11,13,14,17,21,15,16,18,19,20,23,22,28,24,25,26,27/E:(9,10)(11,12)(13,14)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d12;s12;d4;s5s15;s7d8;d6;d9s15;d16s18;s10d11;;s17s18;s13d22;d14s22;s19s20s22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;6.6135,2.9867,0;6.9633,1.2873,0;.6786,.7423,0;7.5981,3.1893,0;7.9479,1.4899,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;6.3011,2.0367,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;8.2703,2.442,0;2.4642,2.872,0;4.5871,1.6839,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;9.2497,2.6436,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;6.2809,3.3599,0;6.805,.813,0;.527,1.2188,0;7.7543,3.6643,0;8.2789,1.1152,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;

Duplicates CHEMBL5196792

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.sdf

Formula	C₂₃H₁₄ClN₃O
MW	383.84
InChIKey	HMWSBTJCAVBIAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	5.4581
PSA	47.78
MR	111.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.76737
PM7_Total_Energy_ev	-4132.69063
PM7_Electronic_Energy_ev	-34023.74646
PM7_Dipole_Debye	2.27834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	363.75
PM7_COSMO_Volue_cubic_ang	430.79
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.96997871788217
OPENEYE_Name	(4-chlorophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
SMILES	c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1
InChI	1/C23H14ClN3O/c24-16-11-9-15(10-12-16)22(28)19-7-3-6-18-17-5-1-2-8-20(17)27(21(18)19)23-25-13-4-14-26-23/h1-14H
InChI_3D	1S/C23H14ClN3O/c24-16-11-9-15(10-12-16)22(28)19-7-3-6-18-17-5-1-2-8-20(17)27(21(18)19)23-25-13-4-14-26-23/h1-14H
AuxInfo	1/0/N:1,2,3,12,4,5,6,9,7,8,10,11,13,14,17,21,15,16,18,19,20,23,22,28,24,25,26,27/E:(9,10)(11,12)(13,14)(25,26)/rA:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;d12;s12;d4;s5s15;s7d8;d6;d9s15;d16s18;s10d11;;s17s18;s13d22;d14s22;s19s20s22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:.3065,-.9587,0;;4.6229,-.9863,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;6.6135,2.9867,0;6.9633,1.2873,0;.6786,.7423,0;7.5981,3.1893,0;7.9479,1.4899,0;2.4526,4.8769,0;3.3252,4.3781,0;1.5901,4.3708,0;1.9631,-.4291,0;2.9631,-.4326,0;6.3011,2.0367,0;4.2719,.7349,0;1.6566,.5296,0;3.2835,.528,0;8.2703,2.442,0;2.4642,2.872,0;4.5871,1.6839,0;3.3353,3.3732,0;1.5916,3.3708,0;2.4666,1.122,0;3.9227,2.4314,0;9.2497,2.6436,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;6.2809,3.3599,0;6.805,.813,0;.527,1.2188,0;7.7543,3.6643,0;8.2789,1.1152,0;2.4498,5.3769,0;3.7564,4.6312,0;1.156,4.619,0;
Duplicates	CHEMBL5196792
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196792.sdf