CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100309 (331)

Formula C₁₇H₁₀BrF₃N₂O

MW 395.18

InChIKey CZOVMHCLKVCOEM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

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 4.45

logP 5.2488

PSA 44.89

MR 91.7294

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.68323

PM7_Total_Energy_ev -4510.65618

PM7_Electronic_Energy_ev -29237.26715

PM7_Dipole_Debye 6.22132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 326.23

PM7_COSMO_Volue_cubic_ang 365.72

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.659

PM7_Global_Hardness_ev 3.8295

PM7_Global_Softness_ev 0.2611306959133046

PM7_Chemical_Potential_ev -5.1775

PM7_Electronigativity_ev 5.1775

PM7_Back_Donation_Energy_ev -0.957375

PM7_Electrophilicity_ev 3.500000816033425

OPENEYE_Name 2-bromo-9-(trifluoromethyl)-7,12-dihydro-5~{H}-indolo[3,2-d][1]benzazepin-6-one

SMILES c1cc2c(cc1C(F)(F)F)c3c([nH]2)-c4cc(ccc4NC(=O)C3)Br

Canonical_SMILES O=C1Nc2ccc(cc2c2c(C1)c1cc(ccc1[nH]2)C(F)(F)F)Br

InChI 1/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)/f/h22H

InChI_3D 1S/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)

AuxInfo 1/1/N:1,4,2,3,5,6,16,10,13,7,9,8,11,12,15,14,17,24,21,22,23,19,18,20/E:(19,20,21)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s7;s1d5;s2d7;s3d8;s4d6;s8d9;;s9s15;s10;s11s14;s12s15;d15;s17;s17;s17;s13;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;/rC:;-.5,.866,0;1.015,5.909,0;.0686,6.2322,0;1.5,.866,0;-.4912,4.5931,0;1,1.7321,0;.4551,4.2699,0;1.309,2.6831,0;1,0,0;0,1.7321,0;1.2082,4.9278,0;-.6844,5.5742,0;.5,3.2709,0;2.666,3.8687,0;2.273,2.9491,0;1.5,-.866,0;-.309,2.6831,0;2.1921,4.7493,0;3.665,3.9135,0;2.366,-.366,0;.634,-1.366,0;2,-1.7321,0;-1.6308,5.8975,0;-.25,-.433,0;-1,.866,0;1.3915,6.2379,0;-.028,6.7228,0;2,.866,0;-.8677,4.2641,0;2.7649,2.8599,0;2.2954,2.4496,0;-.7845,2.8376,0;2.486,5.1538,0;

Duplicates CHEMBL100309

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.sdf

Formula	C₁₇H₁₀BrF₃N₂O
MW	395.18
InChIKey	CZOVMHCLKVCOEM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
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	4.45
logP	5.2488
PSA	44.89
MR	91.7294
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.68323
PM7_Total_Energy_ev	-4510.65618
PM7_Electronic_Energy_ev	-29237.26715
PM7_Dipole_Debye	6.22132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	326.23
PM7_COSMO_Volue_cubic_ang	365.72
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.659
PM7_Global_Hardness_ev	3.8295
PM7_Global_Softness_ev	0.2611306959133046
PM7_Chemical_Potential_ev	-5.1775
PM7_Electronigativity_ev	5.1775
PM7_Back_Donation_Energy_ev	-0.957375
PM7_Electrophilicity_ev	3.500000816033425
OPENEYE_Name	2-bromo-9-(trifluoromethyl)-7,12-dihydro-5~{H}-indolo[3,2-d][1]benzazepin-6-one
SMILES	c1cc2c(cc1C(F)(F)F)c3c([nH]2)-c4cc(ccc4NC(=O)C3)Br
Canonical_SMILES	O=C1Nc2ccc(cc2c2c(C1)c1cc(ccc1[nH]2)C(F)(F)F)Br
InChI	1/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)/f/h22H
InChI_3D	1S/C17H10BrF3N2O/c18-9-2-4-14-12(6-9)16-11(7-15(24)22-14)10-5-8(17(19,20)21)1-3-13(10)23-16/h1-6,23H,7H2,(H,22,24)
AuxInfo	1/1/N:1,4,2,3,5,6,16,10,13,7,9,8,11,12,15,14,17,24,21,22,23,19,18,20/E:(19,20,21)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCCNNOFFFBrHHHHHHHHHH/rB:d1;;d3;;;s5;s6;s7;s1d5;s2d7;s3d8;s4d6;s8d9;;s9s15;s10;s11s14;s12s15;d15;s17;s17;s17;s13;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;/rC:;-.5,.866,0;1.015,5.909,0;.0686,6.2322,0;1.5,.866,0;-.4912,4.5931,0;1,1.7321,0;.4551,4.2699,0;1.309,2.6831,0;1,0,0;0,1.7321,0;1.2082,4.9278,0;-.6844,5.5742,0;.5,3.2709,0;2.666,3.8687,0;2.273,2.9491,0;1.5,-.866,0;-.309,2.6831,0;2.1921,4.7493,0;3.665,3.9135,0;2.366,-.366,0;.634,-1.366,0;2,-1.7321,0;-1.6308,5.8975,0;-.25,-.433,0;-1,.866,0;1.3915,6.2379,0;-.028,6.7228,0;2,.866,0;-.8677,4.2641,0;2.7649,2.8599,0;2.2954,2.4496,0;-.7845,2.8376,0;2.486,5.1538,0;
Duplicates	CHEMBL100309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100309.sdf