CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194359 (2536972)

Formula C₁₈H₁₅FN₂O

MW 294.33

InChIKey HZTVUVSCMMAIBO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.99

PSA 37.91

MR 83.7277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.80243

PM7_Total_Energy_ev -3545.42792

PM7_Electronic_Energy_ev -23999.23398

PM7_Dipole_Debye 5.52632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 310.27

PM7_COSMO_Volue_cubic_ang 340.97

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.385

PM7_Global_Hardness_ev 4.1925

PM7_Global_Softness_ev 0.2385211687537269

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.048125

PM7_Electrophilicity_ev 2.4662798151460943

OPENEYE_Name 3-(4-fluorophenyl)-7-methoxy-4,5-dihydro-1~{H}-benzo[g]indazole

SMILES c1cc(cc2c1-c3c(c(n[nH]3)c4ccc(cc4)F)CC2)OC

Canonical_SMILES COc1ccc2c(c1)CCc1c2[nH]nc1c1ccc(cc1)F

InChI 1/C18H15FN2O/c1-22-14-7-9-15-12(10-14)4-8-16-17(20-21-18(15)16)11-2-5-13(19)6-3-11/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H15FN2O/c1-22-14-7-9-15-12(10-14)4-8-16-17(20-21-18(15)16)11-2-5-13(19)6-3-11/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,21)

AuxInfo 1/1/N:18,2,3,16,5,6,4,17,1,7,8,10,13,12,9,11,14,15,22,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s7d9;;s4d7;s5d6;s8s11;s9d11;s10;s11s16;;d14;s15s19;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s20;/rC:.8679,1.5134,0;5.8709,2.2092,0;5.5046,.5134,0;0,1.0056,0;6.8534,1.997,0;6.4871,.3011,0;.8679,-.4978,0;5.2015,1.4664,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;;7.1665,1.0419,0;4.224,1.6775,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;-.8639,-1.5012,0;3.817,2.5999,0;2.814,2.4976,0;-.8653,-.5012,0;8.144,.8307,0;.8679,2.0134,0;5.7173,2.6851,0;5.1682,.1434,0;-.4337,1.2543,0;7.1881,2.3684,0;6.6386,-.1754,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.4806,2.8702,0;

Duplicates CHEMBL5194359

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.sdf

Formula	C₁₈H₁₅FN₂O
MW	294.33
InChIKey	HZTVUVSCMMAIBO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.99
PSA	37.91
MR	83.7277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.80243
PM7_Total_Energy_ev	-3545.42792
PM7_Electronic_Energy_ev	-23999.23398
PM7_Dipole_Debye	5.52632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	310.27
PM7_COSMO_Volue_cubic_ang	340.97
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.385
PM7_Global_Hardness_ev	4.1925
PM7_Global_Softness_ev	0.2385211687537269
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.048125
PM7_Electrophilicity_ev	2.4662798151460943
OPENEYE_Name	3-(4-fluorophenyl)-7-methoxy-4,5-dihydro-1~{H}-benzo[g]indazole
SMILES	c1cc(cc2c1-c3c(c(n[nH]3)c4ccc(cc4)F)CC2)OC
Canonical_SMILES	COc1ccc2c(c1)CCc1c2[nH]nc1c1ccc(cc1)F
InChI	1/C18H15FN2O/c1-22-14-7-9-15-12(10-14)4-8-16-17(20-21-18(15)16)11-2-5-13(19)6-3-11/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H15FN2O/c1-22-14-7-9-15-12(10-14)4-8-16-17(20-21-18(15)16)11-2-5-13(19)6-3-11/h2-3,5-7,9-10H,4,8H2,1H3,(H,20,21)
AuxInfo	1/1/N:18,2,3,16,5,6,4,17,1,7,8,10,13,12,9,11,14,15,22,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1;s7d9;;s4d7;s5d6;s8s11;s9d11;s10;s11s16;;d14;s15s19;s12s18;s13;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s18;s20;/rC:.8679,1.5134,0;5.8709,2.2092,0;5.5046,.5134,0;0,1.0056,0;6.8534,1.997,0;6.4871,.3011,0;.8679,-.4978,0;5.2015,1.4664,0;1.7358,1.0056,0;1.7371,0,0;3.4726,1.0054,0;;7.1665,1.0419,0;4.224,1.6775,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;-.8639,-1.5012,0;3.817,2.5999,0;2.814,2.4976,0;-.8653,-.5012,0;8.144,.8307,0;.8679,2.0134,0;5.7173,2.6851,0;5.1682,.1434,0;-.4337,1.2543,0;7.1881,2.3684,0;6.6386,-.1754,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;2.4806,2.8702,0;
Duplicates	CHEMBL5194359
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194359.sdf