CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101496_p7 (1585)

Formula C₁₅H₁₆N₃

MW 238.31

InChIKey WVVCLAHKAJICIB-OJDMCDBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.91058

PSA 44.02

MR 77.9924

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.27084

PM7_Total_Energy_ev -2609.20387

PM7_Electronic_Energy_ev -18013.7405

PM7_Dipole_Debye 16.93963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.59

PM7_LUMO_Energy_ev -3.947

PM7_COSMO_Area_square_ang 278.4

PM7_COSMO_Volue_cubic_ang 302.29

PM7_Electron_Affinity_ev 3.947

PM7_Ionization_Energy_ev 11.59

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -7.7685

PM7_Electronigativity_ev 7.7685

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 7.896060741855292

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)C

Canonical_SMILES N#Cc1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](C1)C

InChI 1/C15H15N3/c1-18-6-2-3-12(10-18)14-9-17-15-5-4-11(8-16)7-13(14)15/h3-5,7,9,17H,2,6,10H2,1H3/p+1/fC15H16N3/h18H/q+1

InChI_3D 1S/C15H15N3/c1-18-6-2-3-12(10-18)14-9-17-15-5-4-11(8-16)7-13(14)15/h3-5,7,9,17H,2,6,10H2,1H3/p+1

AuxInfo 1/1/N:15,12,10,2,3,14,4,1,5,13,6,11,7,8,9,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;t1;s5s9;s13s14s15;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;/rC:-.8653,-.5013,0;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;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.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;2.1423,-3.0382,0;

Duplicates CHEMBL101496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.sdf

Formula	C₁₅H₁₆N₃
MW	238.31
InChIKey	WVVCLAHKAJICIB-OJDMCDBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.91058
PSA	44.02
MR	77.9924
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.27084
PM7_Total_Energy_ev	-2609.20387
PM7_Electronic_Energy_ev	-18013.7405
PM7_Dipole_Debye	16.93963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.59
PM7_LUMO_Energy_ev	-3.947
PM7_COSMO_Area_square_ang	278.4
PM7_COSMO_Volue_cubic_ang	302.29
PM7_Electron_Affinity_ev	3.947
PM7_Ionization_Energy_ev	11.59
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-7.7685
PM7_Electronigativity_ev	7.7685
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	7.896060741855292
OPENEYE_Name	3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCC[NH+](C3)C
Canonical_SMILES	N#Cc1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](C1)C
InChI	1/C15H15N3/c1-18-6-2-3-12(10-18)14-9-17-15-5-4-11(8-16)7-13(14)15/h3-5,7,9,17H,2,6,10H2,1H3/p+1/fC15H16N3/h18H/q+1
InChI_3D	1S/C15H15N3/c1-18-6-2-3-12(10-18)14-9-17-15-5-4-11(8-16)7-13(14)15/h3-5,7,9,17H,2,6,10H2,1H3/p+1
AuxInfo	1/1/N:15,12,10,2,3,14,4,1,5,13,6,11,7,8,9,16,17,18/F:m/rA:34cCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHH/rB:;d2;;;s1s2d4;s4;d5s7;s3d7;;s8d10;s10;s11;s12;;t1;s5s9;s13s14s15;s2;s3;s4;s5;s10;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;/rC:-.8653,-.5013,0;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;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-1.7306,-1.0025,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.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;2.1423,-3.0382,0;
Duplicates	CHEMBL101496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p7.sdf