CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187922 (2529864)

Formula C₁₉H₁₅FN₂

MW 290.34

InChIKey MXHLTFVMVDNERX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.43

logP 4.6404

PSA 28.68

MR 87.8177

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.22093

PM7_Total_Energy_ev -3373.47052

PM7_Electronic_Energy_ev -24171.2098

PM7_Dipole_Debye 5.70572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.84

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 297.55

PM7_COSMO_Volue_cubic_ang 348.6

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.84

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.0248444697544925

OPENEYE_Name 7-fluoro-4-(2-phenylethyl)-3~{H}-pyrrolo[2,3-c]quinoline

SMILES c1ccc(cc1)CCc2c3c(cc[nH]3)c4ccc(cc4n2)F

Canonical_SMILES Fc1ccc2c(c1)nc(c1c2cc[nH]1)CCc1ccccc1

InChI 1/C19H15FN2/c20-14-7-8-15-16-10-11-21-19(16)17(22-18(15)12-14)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,21H,6,9H2

InChI_3D 1S/C19H15FN2/c20-14-7-8-15-16-10-11-21-19(16)17(22-18(15)12-14)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,21H,6,9H2

AuxInfo 1/0/N:1,2,3,5,6,18,7,4,19,8,10,9,13,16,11,12,17,14,15,22,21,20/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;s8d11;d5s6;s9s11;s12;s7d9;d15;s13;s17s18;d14s17;s10s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s21;/rC:7.8148,-2.5016,0;6.9503,-3.0044,0;7.8173,-1.5015,0;.8679,1.5134,0;6.0796,-2.5021,0;6.9466,-.9992,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;6.0734,-1.4969,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;5.2072,-.9972,0;4.341,-.4975,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;8.2479,-2.7514,0;6.9512,-3.5044,0;8.2506,-1.252,0;.8679,2.0134,0;5.6474,-2.7535,0;6.9479,-.4992,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;4.9573,-1.4303,0;5.457,-.5641,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7127,1.5719,0;

Duplicates CHEMBL5187922

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.sdf

Formula	C₁₉H₁₅FN₂
MW	290.34
InChIKey	MXHLTFVMVDNERX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.43
logP	4.6404
PSA	28.68
MR	87.8177
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.22093
PM7_Total_Energy_ev	-3373.47052
PM7_Electronic_Energy_ev	-24171.2098
PM7_Dipole_Debye	5.70572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.84
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	297.55
PM7_COSMO_Volue_cubic_ang	348.6
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.84
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.0248444697544925
OPENEYE_Name	7-fluoro-4-(2-phenylethyl)-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1ccc(cc1)CCc2c3c(cc[nH]3)c4ccc(cc4n2)F
Canonical_SMILES	Fc1ccc2c(c1)nc(c1c2cc[nH]1)CCc1ccccc1
InChI	1/C19H15FN2/c20-14-7-8-15-16-10-11-21-19(16)17(22-18(15)12-14)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,21H,6,9H2
InChI_3D	1S/C19H15FN2/c20-14-7-8-15-16-10-11-21-19(16)17(22-18(15)12-14)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-12,21H,6,9H2
AuxInfo	1/0/N:1,2,3,5,6,18,7,4,19,8,10,9,13,16,11,12,17,14,15,22,21,20/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCCNNFHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s4;s8d11;d5s6;s9s11;s12;s7d9;d15;s13;s17s18;d14s17;s10s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s21;/rC:7.8148,-2.5016,0;6.9503,-3.0044,0;7.8173,-1.5015,0;.8679,1.5134,0;6.0796,-2.5021,0;6.9466,-.9992,0;0,1.0056,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;6.0734,-1.4969,0;1.7371,0,0;3.4726,1.0054,0;;3.4748,.0022,0;5.2072,-.9972,0;4.341,-.4975,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;8.2479,-2.7514,0;6.9512,-3.5044,0;8.2506,-1.252,0;.8679,2.0134,0;5.6474,-2.7535,0;6.9479,-.4992,0;-.4337,1.2543,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;4.9573,-1.4303,0;5.457,-.5641,0;4.5908,-.0644,0;4.0911,-.9306,0;4.7127,1.5719,0;
Duplicates	CHEMBL5187922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187922.sdf