CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112136 (13278)

Formula C₁₄H₁₄BrN₃O

MW 320.19

InChIKey IFWRXHDSVNMZIT-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.765

PSA 57.78

MR 77.7749

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.01816

PM7_Total_Energy_ev -2983.18369

PM7_Electronic_Energy_ev -19343.18336

PM7_Dipole_Debye 3.55436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 304.4

PM7_COSMO_Volue_cubic_ang 324.89

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 2.982004548807475

OPENEYE_Name 4-bromo-~{N}-(5-cyclobutyl-1~{H}-pyrazol-3-yl)benzamide

SMILES c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CCC3)Br

Canonical_SMILES O=C(c1ccc(cc1)Br)Nc1cc([nH]n1)C1CCC1

InChI 1/C14H14BrN3O/c15-11-6-4-10(5-7-11)14(19)16-13-8-12(17-18-13)9-2-1-3-9/h4-9H,1-3H2,(H2,16,17,18,19)/f/h16-17H

InChI_3D 1S/C14H14BrN3O/c15-11-6-4-10(5-7-11)14(19)16-13-8-12(17-18-13)9-2-1-3-9/h4-9H,1-3H2,(H2,16,17,18,19)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,14,6,7,8,9,10,19,17,16,15,18/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s11;s11;s8s12s13;d9;s8s15;s9s10;d10;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;-2.9517,.8996,0;-4.864,1.5201,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;1.3654,-2.2063,0;.7786,-1.3965,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;1.6588,-2.6111,0;.9605,-2.4997,0;.3737,-1.6899,0;.4852,-.9917,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.789,1.1056,0;-1.3618,1.7495,0;

Duplicates CHEMBL112136

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.sdf

Formula	C₁₄H₁₄BrN₃O
MW	320.19
InChIKey	IFWRXHDSVNMZIT-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.765
PSA	57.78
MR	77.7749
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.01816
PM7_Total_Energy_ev	-2983.18369
PM7_Electronic_Energy_ev	-19343.18336
PM7_Dipole_Debye	3.55436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	304.4
PM7_COSMO_Volue_cubic_ang	324.89
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	2.982004548807475
OPENEYE_Name	4-bromo-~{N}-(5-cyclobutyl-1~{H}-pyrazol-3-yl)benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CCC3)Br
Canonical_SMILES	O=C(c1ccc(cc1)Br)Nc1cc([nH]n1)C1CCC1
InChI	1/C14H14BrN3O/c15-11-6-4-10(5-7-11)14(19)16-13-8-12(17-18-13)9-2-1-3-9/h4-9H,1-3H2,(H2,16,17,18,19)/f/h16-17H
InChI_3D	1S/C14H14BrN3O/c15-11-6-4-10(5-7-11)14(19)16-13-8-12(17-18-13)9-2-1-3-9/h4-9H,1-3H2,(H2,16,17,18,19)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,14,6,7,8,9,10,19,17,16,15,18/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s11;s11;s8s12s13;d9;s8s15;s9s10;d10;s7;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s16;s17;/rC:-3.6927,.228,0;-3.1572,1.8783,0;-4.6488,.5382,0;-4.1133,2.1885,0;;-2.9517,.8996,0;-4.864,1.5201,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;1.3654,-2.2063,0;.7786,-1.3965,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.8152,1.8287,0;-3.5878,-.2609,0;-2.7853,2.2125,0;-5.0193,.2024,0;-4.2161,2.6779,0;-.2944,-.4041,0;1.6588,-2.6111,0;.9605,-2.4997,0;.3737,-1.6899,0;.4852,-.9917,0;2.58,-1.326,0;2.4685,-2.0243,0;1.9932,-.5163,0;1.789,1.1056,0;-1.3618,1.7495,0;
Duplicates	CHEMBL112136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112136.sdf