CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101051_p7 (1114)

Formula C₁₅H₁₈N₃O

MW 256.33

InChIKey ZAXZFFXJFLVHCX-PVSDERHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.8381

PSA 63.32

MR 81.3723

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.47763

PM7_Total_Energy_ev -2932.54387

PM7_Electronic_Energy_ev -20686.55228

PM7_Dipole_Debye 18.36625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.43

PM7_LUMO_Energy_ev -3.921

PM7_COSMO_Area_square_ang 288.08

PM7_COSMO_Volue_cubic_ang 317.2

PM7_Electron_Affinity_ev 3.921

PM7_Ionization_Energy_ev 11.43

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -7.6755

PM7_Electronigativity_ev 7.6755

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 7.845691869756292

OPENEYE_Name 3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)c(c[nH]2)C3=CCC[NH+](C3)C

Canonical_SMILES C[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)N

InChI 1/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/p+1/fC15H18N3O/h18H,16H2/q+1

InChI_3D 1S/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/p+1

AuxInfo 1/1/N:15,12,9,1,2,14,3,4,13,7,10,5,6,8,11,18,16,17,19/F:m/rA:37cCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s4s8;s13s14s15;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s17;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;2.1423,-3.0382,0;

Duplicates CHEMBL101051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.sdf

Formula	C₁₅H₁₈N₃O
MW	256.33
InChIKey	ZAXZFFXJFLVHCX-PVSDERHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.8381
PSA	63.32
MR	81.3723
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.47763
PM7_Total_Energy_ev	-2932.54387
PM7_Electronic_Energy_ev	-20686.55228
PM7_Dipole_Debye	18.36625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.43
PM7_LUMO_Energy_ev	-3.921
PM7_COSMO_Area_square_ang	288.08
PM7_COSMO_Volue_cubic_ang	317.2
PM7_Electron_Affinity_ev	3.921
PM7_Ionization_Energy_ev	11.43
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-7.6755
PM7_Electronigativity_ev	7.6755
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	7.845691869756292
OPENEYE_Name	3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)c(c[nH]2)C3=CCC[NH+](C3)C
Canonical_SMILES	C[N@@H+]1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)N
InChI	1/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/p+1/fC15H18N3O/h18H,16H2/q+1
InChI_3D	1S/C15H17N3O/c1-18-6-2-3-11(9-18)13-8-17-14-5-4-10(15(16)19)7-12(13)14/h3-5,7-8,17H,2,6,9H2,1H3,(H2,16,19)/p+1
AuxInfo	1/1/N:15,12,9,1,2,14,3,4,13,7,10,5,6,8,11,18,16,17,19/F:m/rA:37cCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;s4s8;s13s14s15;s11;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s18;s18;s17;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;;1.736,1.0058,0;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;4.3147,-1.1009,0;4.6025,-2.816,0;4.7344,-2.1865,0;2.0236,-1.6173,0;1.8891,-2.2451,0;3.4374,-3.6352,0;4.0471,-3.4342,0;2.0826,-4.7022,0;3.0821,-4.7338,0;2.5666,-5.2177,0;2.8483,1.7924,0;-.4305,-1.7506,0;-1.2965,-1.7519,0;2.1423,-3.0382,0;
Duplicates	CHEMBL101051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101051_p7.sdf