CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189801 (2531925)

Formula C₂₃H₁₄BrN₃O

MW 428.29

InChIKey ILBJNMOSWJXJSN-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 5.64

logP 5.5672

PSA 47.78

MR 113.946

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.73051

PM7_Total_Energy_ev -4088.08625

PM7_Electronic_Energy_ev -33894.43271

PM7_Dipole_Debye 2.30934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 369.02

PM7_COSMO_Volue_cubic_ang 438.04

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.9598183322517846

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

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

Canonical_SMILES Brc1ccc(cc1)C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1

InChI 1/C23H14BrN3O/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/C23H14BrN3O/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:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/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 CHEMBL5189801

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.sdf

Formula	C₂₃H₁₄BrN₃O
MW	428.29
InChIKey	ILBJNMOSWJXJSN-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	5.64
logP	5.5672
PSA	47.78
MR	113.946
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.73051
PM7_Total_Energy_ev	-4088.08625
PM7_Electronic_Energy_ev	-33894.43271
PM7_Dipole_Debye	2.30934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	369.02
PM7_COSMO_Volue_cubic_ang	438.04
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.9598183322517846
OPENEYE_Name	(4-bromophenyl)-(9-pyrimidin-2-ylcarbazol-1-yl)methanone
SMILES	c1ccc2c(c1)c3cccc(c3n2c4ncccn4)C(=O)c5ccc(cc5)Br
Canonical_SMILES	Brc1ccc(cc1)C(=O)c1cccc2c1n(c1ncccn1)c1c2cccc1
InChI	1/C23H14BrN3O/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/C23H14BrN3O/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:42nCCCCCCCCCCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/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	CHEMBL5189801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189801.sdf