CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189008 (2531036)

Formula C₁₇H₁₀BrClN₂

MW 357.64

InChIKey NCJWNCFDKWZCCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.54

logP 5.799

PSA 28.68

MR 91.7457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.04039

PM7_Total_Energy_ev -3083.58295

PM7_Electronic_Energy_ev -21335.36912

PM7_Dipole_Debye 2.39256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -1.248

PM7_COSMO_Area_square_ang 309.17

PM7_COSMO_Volue_cubic_ang 341.56

PM7_Electron_Affinity_ev 1.248

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.3509277104465816

OPENEYE_Name 1-bromo-4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline

SMILES c1ccc2c(c1)c3c(c(n2)c4ccc(cc4)Cl)[nH]cc3Br

Canonical_SMILES Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2Br

InChI 1/C17H10BrClN2/c18-13-9-20-17-15(13)12-3-1-2-4-14(12)21-16(17)10-5-7-11(19)8-6-10/h1-9,20H

InChI_3D 1S/C17H10BrClN2/c18-13-9-20-17-15(13)12-3-1-2-4-14(12)21-16(17)10-5-7-11(19)8-6-10/h1-9,20H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,12,15,10,16,13,11,17,14,21,20,19,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNClBrHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s10;s4d5;d6s10;d11;s7d8;d9s11;s12s14;s13d17;s9s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:0,1.0056,0;;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;6.0761,-.497,0;5.2091,-1.9999,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;2.814,2.4976,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;2.1472,3.2429,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;6.5083,-.2456,0;5.2078,-2.4998,0;4.0684,3.0321,0;4.7127,1.5719,0;

Duplicates CHEMBL5189008

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.sdf

Formula	C₁₇H₁₀BrClN₂
MW	357.64
InChIKey	NCJWNCFDKWZCCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.54
logP	5.799
PSA	28.68
MR	91.7457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.04039
PM7_Total_Energy_ev	-3083.58295
PM7_Electronic_Energy_ev	-21335.36912
PM7_Dipole_Debye	2.39256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-1.248
PM7_COSMO_Area_square_ang	309.17
PM7_COSMO_Volue_cubic_ang	341.56
PM7_Electron_Affinity_ev	1.248
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.3509277104465816
OPENEYE_Name	1-bromo-4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1ccc2c(c1)c3c(c(n2)c4ccc(cc4)Cl)[nH]cc3Br
Canonical_SMILES	Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2Br
InChI	1/C17H10BrClN2/c18-13-9-20-17-15(13)12-3-1-2-4-14(12)21-16(17)10-5-7-11(19)8-6-10/h1-9,20H
InChI_3D	1S/C17H10BrClN2/c18-13-9-20-17-15(13)12-3-1-2-4-14(12)21-16(17)10-5-7-11(19)8-6-10/h1-9,20H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,12,15,10,16,13,11,17,14,21,20,19,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNClBrHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s10;s4d5;d6s10;d11;s7d8;d9s11;s12s14;s13d17;s9s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:0,1.0056,0;;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;6.0761,-.497,0;5.2091,-1.9999,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;2.814,2.4976,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;2.1472,3.2429,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;6.5083,-.2456,0;5.2078,-2.4998,0;4.0684,3.0321,0;4.7127,1.5719,0;
Duplicates	CHEMBL5189008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189008.sdf