CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101496_p0 (1584)

Formula C₁₅H₁₅N₃

MW 237.3

InChIKey WVVCLAHKAJICIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.69638

PSA 42.82

MR 77.0297

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.68633

PM7_Total_Energy_ev -2601.97973

PM7_Electronic_Energy_ev -17671.6482

PM7_Dipole_Debye 8.00541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 276.57

PM7_COSMO_Volue_cubic_ang 298.33

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 2.7558831368368244

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

SMILES C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)C

Canonical_SMILES N#Cc1ccc2c(c1)c(c[nH]2)C1=CCCN(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

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

AuxInfo 1/0/N:15,12,10,2,3,14,4,1,5,13,6,11,7,8,9,16,17,18/rA:33cCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/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;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;

Duplicates CHEMBL101496_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.sdf

Formula	C₁₅H₁₅N₃
MW	237.3
InChIKey	WVVCLAHKAJICIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.69638
PSA	42.82
MR	77.0297
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.68633
PM7_Total_Energy_ev	-2601.97973
PM7_Electronic_Energy_ev	-17671.6482
PM7_Dipole_Debye	8.00541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	276.57
PM7_COSMO_Volue_cubic_ang	298.33
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	2.7558831368368244
OPENEYE_Name	3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(c[nH]2)C3=CCCN(C3)C
Canonical_SMILES	N#Cc1ccc2c(c1)c(c[nH]2)C1=CCCN(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
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
AuxInfo	1/0/N:15,12,10,2,3,14,4,1,5,13,6,11,7,8,9,16,17,18/rA:33cCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/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;2.3347,-2.0077,0;3.0028,-1.2636,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;-1.7306,-1.0025,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;1.8457,-1.903,0;2.6208,-3.4598,0;2.1441,-3.028,0;4.0029,-.9743,0;4.4807,-1.4032,0;4.045,-3.4378,0;3.4335,-3.6335,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;
Duplicates	CHEMBL101496_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101496_p0.sdf