CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107615 (8133)

Formula C₁₈H₁₅N₃O

MW 289.34

InChIKey ZTFINALEZGSIDP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.3302

PSA 48.77

MR 91.2144

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.91367

PM7_Total_Energy_ev -3265.42209

PM7_Electronic_Energy_ev -23908.84103

PM7_Dipole_Debye 3.88413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.525

PM7_LUMO_Energy_ev -1.723

PM7_COSMO_Area_square_ang 304.13

PM7_COSMO_Volue_cubic_ang 337.64

PM7_Electron_Affinity_ev 1.723

PM7_Ionization_Energy_ev 7.525

PM7_Energy_Gap_ev 5.802

PM7_Global_Hardness_ev 2.901

PM7_Global_Softness_ev 0.3447087211306446

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -0.72525

PM7_Electrophilicity_ev 3.685173388486729

OPENEYE_Name ~{N}-(5-methylindolo[3,2-b]quinolin-5-ium-10-id-7-yl)acetamide

SMILES c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[n-]3)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2

InChI 1/C18H15N3O/c1-11(22)19-13-7-8-15-14(10-13)18-16(20-15)9-12-5-3-4-6-17(12)21(18)2/h3-10H,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H15N3O/c1-11(22)19-13-7-8-15-14(10-13)18-16(20-15)9-12-5-3-4-6-17(12)21(18)2/h3-10H,1-2H3,(H,19,22)/p+1

AuxInfo 1/5/N:17,18,1,2,3,5,6,4,7,8,16,9,15,10,11,12,13,14,21,19,20,22/F:m/rA:37nCCCCCCCCCCCCCCCCCCN-N+NOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s16;;s11s12;s13d14s18;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;8.6848,-1.0004,0;9.5514,-1.4994,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;8.6838,-.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;9.8009,-1.0662,0;9.3019,-1.9327,0;9.9847,-1.749,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;7.8199,-2.0013,0;

Duplicates CHEMBL107615

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.sdf

Formula	C₁₈H₁₅N₃O
MW	289.34
InChIKey	ZTFINALEZGSIDP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.3302
PSA	48.77
MR	91.2144
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.91367
PM7_Total_Energy_ev	-3265.42209
PM7_Electronic_Energy_ev	-23908.84103
PM7_Dipole_Debye	3.88413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.525
PM7_LUMO_Energy_ev	-1.723
PM7_COSMO_Area_square_ang	304.13
PM7_COSMO_Volue_cubic_ang	337.64
PM7_Electron_Affinity_ev	1.723
PM7_Ionization_Energy_ev	7.525
PM7_Energy_Gap_ev	5.802
PM7_Global_Hardness_ev	2.901
PM7_Global_Softness_ev	0.3447087211306446
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-0.72525
PM7_Electrophilicity_ev	3.685173388486729
OPENEYE_Name	~{N}-(5-methylindolo[3,2-b]quinolin-5-ium-10-id-7-yl)acetamide
SMILES	c1ccc2c(c1)cc3c([n+]2C)c4cc(ccc4[n-]3)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(c1)c1c([nH]2)cc2c([n+]1C)cccc2
InChI	1/C18H15N3O/c1-11(22)19-13-7-8-15-14(10-13)18-16(20-15)9-12-5-3-4-6-17(12)21(18)2/h3-10H,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H15N3O/c1-11(22)19-13-7-8-15-14(10-13)18-16(20-15)9-12-5-3-4-6-17(12)21(18)2/h3-10H,1-2H3,(H,19,22)/p+1
AuxInfo	1/5/N:17,18,1,2,3,5,6,4,7,8,16,9,15,10,11,12,13,14,21,19,20,22/F:m/rA:37nCCCCCCCCCCCCCCCCCCN-N+NOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3s7;s8;s4d10;d7;d5s9;s10s12;s6d8;;s16;;s11s12;s13d14s18;s15s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;/rC:;.0042,-1.0111,0;.8719,.5038,0;6.0808,.5048,0;.8754,-1.5086,0;6.9498,.007,0;2.6115,.5047,0;6.0818,-1.5041,0;1.7424,.0018,0;5.2135,-1.0018,0;5.2154,.0036,0;3.4792,.0014,0;1.7418,-1.0055,0;3.4762,-1.004,0;6.9528,-1.0022,0;8.6848,-1.0004,0;9.5514,-1.4994,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;7.8194,-1.5013,0;8.6838,-.0004,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;6.0796,1.0048,0;.8772,-2.0086,0;7.382,.2584,0;2.6118,1.0047,0;6.0814,-2.0041,0;9.8009,-1.0662,0;9.3019,-1.9327,0;9.9847,-1.749,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;7.8199,-2.0013,0;
Duplicates	CHEMBL107615
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107615.sdf