CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196301 (2539068)

Formula C₂₅H₂₄FN₃O

MW 401.48

InChIKey YSTWVLMATBFDRP-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 6.1212

PSA 46.92

MR 120.022

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.88594

PM7_Total_Energy_ev -4713.2357

PM7_Electronic_Energy_ev -41025.19883

PM7_Dipole_Debye 5.49058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.506

PM7_LUMO_Energy_ev -1.597

PM7_COSMO_Area_square_ang 408.95

PM7_COSMO_Volue_cubic_ang 486.03

PM7_Electron_Affinity_ev 1.597

PM7_Ionization_Energy_ev 8.506

PM7_Energy_Gap_ev 6.909

PM7_Global_Hardness_ev 3.4545

PM7_Global_Softness_ev 0.28947749312490956

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -0.863625

PM7_Electrophilicity_ev 3.6933930018816037

OPENEYE_Name 6-allyl-~{N}-cyclohexyl-2-fluoro-indolo[2,3-b]quinoline-11-carboxamide

SMILES c1ccc2c(c1)c3c(c4cc(ccc4nc3n2CC=C)F)C(=O)NC5CCCCC5

Canonical_SMILES C=CCn1c2nc3ccc(cc3c(c2c2c1cccc2)C(=O)NC1CCCCC1)F

InChI 1/C25H24FN3O/c1-2-14-29-21-11-7-6-10-18(21)22-23(25(30)27-17-8-4-3-5-9-17)19-15-16(26)12-13-20(19)28-24(22)29/h2,6-7,10-13,15,17H,1,3-5,8-9,14H2,(H,27,30)/f/h27H

InChI_3D 1S/C25H24FN3O/c1-2-14-29-21-11-7-6-10-18(21)22-23(25(30)27-17-8-4-3-5-9-17)19-15-16(26)12-13-20(19)28-24(22)29/h2,6-7,10-13,15,17H,1,3-5,8-9,14H2,(H,27,30)

AuxInfo 1/1/N:16,17,19,20,21,1,2,22,23,3,5,6,4,25,7,14,24,8,9,12,13,10,11,15,18,30,28,26,27,29/E:(4,5)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;d9s10;s4s9;d5s8;s6d7;d10;;d16;s11;;s19;s19;s20;s21;s22s23;s17;d12s15;s13s15s25;s18s24;d18;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s28;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6102,-1.5042,0;1.7424,.0018,0;5.2154,.0036,0;.0042,-1.0111,0;3.4792,.0014,0;5.1961,3.0163,0;4.3322,2.5126,0;2.6114,-2.5042,0;4.7775,-6.289,0;5.1192,-5.3492,0;3.7937,-6.4687,0;4.4706,-4.5812,0;3.1451,-5.7007,0;3.4803,-4.7531,0;4.3364,1.5126,0;2.6115,.5047,0;4.3407,.5126,0;3.4781,-3.0031,0;1.746,-3.0053,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;5.6301,2.7681,0;5.1939,3.5163,0;3.8981,2.7607,0;4.7796,-6.789,0;5.2701,-6.3747,0;5.5526,-5.5986,0;5.4398,-4.9654,0;3.3618,-6.7205,0;3.9672,-6.9376,0;4.9033,-4.3307,0;4.2999,-4.1113,0;2.7103,-5.4538,0;2.8257,-6.0854,0;2.9874,-4.6688,0;4.8364,1.5147,0;3.8364,1.5105,0;3.9108,-2.7526,0;

Duplicates CHEMBL5196301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.sdf

Formula	C₂₅H₂₄FN₃O
MW	401.48
InChIKey	YSTWVLMATBFDRP-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	6.1212
PSA	46.92
MR	120.022
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.88594
PM7_Total_Energy_ev	-4713.2357
PM7_Electronic_Energy_ev	-41025.19883
PM7_Dipole_Debye	5.49058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.506
PM7_LUMO_Energy_ev	-1.597
PM7_COSMO_Area_square_ang	408.95
PM7_COSMO_Volue_cubic_ang	486.03
PM7_Electron_Affinity_ev	1.597
PM7_Ionization_Energy_ev	8.506
PM7_Energy_Gap_ev	6.909
PM7_Global_Hardness_ev	3.4545
PM7_Global_Softness_ev	0.28947749312490956
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-0.863625
PM7_Electrophilicity_ev	3.6933930018816037
OPENEYE_Name	6-allyl-~{N}-cyclohexyl-2-fluoro-indolo[2,3-b]quinoline-11-carboxamide
SMILES	c1ccc2c(c1)c3c(c4cc(ccc4nc3n2CC=C)F)C(=O)NC5CCCCC5
Canonical_SMILES	C=CCn1c2nc3ccc(cc3c(c2c2c1cccc2)C(=O)NC1CCCCC1)F
InChI	1/C25H24FN3O/c1-2-14-29-21-11-7-6-10-18(21)22-23(25(30)27-17-8-4-3-5-9-17)19-15-16(26)12-13-20(19)28-24(22)29/h2,6-7,10-13,15,17H,1,3-5,8-9,14H2,(H,27,30)/f/h27H
InChI_3D	1S/C25H24FN3O/c1-2-14-29-21-11-7-6-10-18(21)22-23(25(30)27-17-8-4-3-5-9-17)19-15-16(26)12-13-20(19)28-24(22)29/h2,6-7,10-13,15,17H,1,3-5,8-9,14H2,(H,27,30)
AuxInfo	1/1/N:16,17,19,20,21,1,2,22,23,3,5,6,4,25,7,14,24,8,9,12,13,10,11,15,18,30,28,26,27,29/E:(4,5)(8,9)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;d9s10;s4s9;d5s8;s6d7;d10;;d16;s11;;s19;s19;s20;s21;s22s23;s17;d12s15;s13s15s25;s18s24;d18;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s28;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6102,-1.5042,0;1.7424,.0018,0;5.2154,.0036,0;.0042,-1.0111,0;3.4792,.0014,0;5.1961,3.0163,0;4.3322,2.5126,0;2.6114,-2.5042,0;4.7775,-6.289,0;5.1192,-5.3492,0;3.7937,-6.4687,0;4.4706,-4.5812,0;3.1451,-5.7007,0;3.4803,-4.7531,0;4.3364,1.5126,0;2.6115,.5047,0;4.3407,.5126,0;3.4781,-3.0031,0;1.746,-3.0053,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;5.6301,2.7681,0;5.1939,3.5163,0;3.8981,2.7607,0;4.7796,-6.789,0;5.2701,-6.3747,0;5.5526,-5.5986,0;5.4398,-4.9654,0;3.3618,-6.7205,0;3.9672,-6.9376,0;4.9033,-4.3307,0;4.2999,-4.1113,0;2.7103,-5.4538,0;2.8257,-6.0854,0;2.9874,-4.6688,0;4.8364,1.5147,0;3.8364,1.5105,0;3.9108,-2.7526,0;
Duplicates	CHEMBL5196301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196301.sdf