CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195373 (2538080)

Formula C₂₃H₁₄ClFN₂

MW 372.83

InChIKey LCFGEEPZJJAGBA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

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 6.74

logP 6.8426

PSA 28.68

MR 109.44

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.58932

PM7_Total_Energy_ev -4117.73218

PM7_Electronic_Energy_ev -31179.46594

PM7_Dipole_Debye 3.18664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 367.62

PM7_COSMO_Volue_cubic_ang 417.78

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -5.0105

PM7_Electronigativity_ev 5.0105

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 3.2804273160851953

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

SMILES c1ccc2c(c1)c3c(c[nH]c3c(n2)c4ccc(cc4)Cl)c5cccc(c5)F

Canonical_SMILES Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2c1cccc(c1)F

InChI 1/C23H14ClFN2/c24-16-10-8-14(9-11-16)22-23-21(18-6-1-2-7-20(18)27-22)19(13-26-23)15-4-3-5-17(25)12-15/h1-13,26H

InChI_3D 1S/C23H14ClFN2/c24-16-10-8-14(9-11-16)22-23-21(18-6-1-2-7-20(18)27-22)19(13-26-23)15-4-3-5-17(25)12-15/h1-13,26H

AuxInfo 1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,16,17,22,21,14,18,19,15,23,20,27,26,25,24/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;d4;s14;s6d7;s5d12;d13s15s17;d8s14;d15;d9s12;s10d11;s16s20;s19d23;s13s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.668,3.5984,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;.3103,5.2963,0;6.0761,-.497,0;5.2091,-1.9999,0;1.9594,4.7573,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.6472,3.8018,0;2.814,2.4976,0;1.7371,0,0;3.4726,1.0054,0;1.2926,5.5094,0;6.0824,-1.5021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;1.6033,6.4599,0;6.9486,-2.0018,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.5127,3.1232,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;-.0247,5.6675,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.449,4.859,0;4.0684,3.0321,0;4.7127,1.5719,0;

Duplicates CHEMBL5195373

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.sdf

Formula	C₂₃H₁₄ClFN₂
MW	372.83
InChIKey	LCFGEEPZJJAGBA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
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	6.74
logP	6.8426
PSA	28.68
MR	109.44
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.58932
PM7_Total_Energy_ev	-4117.73218
PM7_Electronic_Energy_ev	-31179.46594
PM7_Dipole_Debye	3.18664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	367.62
PM7_COSMO_Volue_cubic_ang	417.78
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-5.0105
PM7_Electronigativity_ev	5.0105
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	3.2804273160851953
OPENEYE_Name	4-(4-chlorophenyl)-1-(3-fluorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1ccc2c(c1)c3c(c[nH]c3c(n2)c4ccc(cc4)Cl)c5cccc(c5)F
Canonical_SMILES	Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2c1cccc(c1)F
InChI	1/C23H14ClFN2/c24-16-10-8-14(9-11-16)22-23-21(18-6-1-2-7-20(18)27-22)19(13-26-23)15-4-3-5-17(25)12-15/h1-13,26H
InChI_3D	1S/C23H14ClFN2/c24-16-10-8-14(9-11-16)22-23-21(18-6-1-2-7-20(18)27-22)19(13-26-23)15-4-3-5-17(25)12-15/h1-13,26H
AuxInfo	1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,16,17,22,21,14,18,19,15,23,20,27,26,25,24/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;d4;s14;s6d7;s5d12;d13s15s17;d8s14;d15;d9s12;s10d11;s16s20;s19d23;s13s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;/rC:0,1.0056,0;;-.002,4.3408,0;.8679,1.5134,0;.668,3.5984,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;.3103,5.2963,0;6.0761,-.497,0;5.2091,-1.9999,0;1.9594,4.7573,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.6472,3.8018,0;2.814,2.4976,0;1.7371,0,0;3.4726,1.0054,0;1.2926,5.5094,0;6.0824,-1.5021,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;1.6033,6.4599,0;6.9486,-2.0018,0;-.4337,1.2543,0;-.4327,-.2506,0;-.4911,4.237,0;.8679,2.0134,0;.5127,3.1232,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;-.0247,5.6675,0;6.5083,-.2456,0;5.2078,-2.4998,0;2.449,4.859,0;4.0684,3.0321,0;4.7127,1.5719,0;
Duplicates	CHEMBL5195373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195373.sdf