CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101310_p0 (1395)

Formula C₁₅H₁₈N₂

MW 226.32

InChIKey YDCPTVNEBFGSSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.1331

PSA 19.03

MR 77.2807

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.01673

PM7_Total_Energy_ev -2457.06409

PM7_Electronic_Energy_ev -17136.70031

PM7_Dipole_Debye 2.98241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.156

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 270.59

PM7_COSMO_Volue_cubic_ang 292.13

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.156

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.1055

PM7_Electronigativity_ev 4.1055

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.080623410690038

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

SMILES c1cc2c(cc1C)c(c[nH]2)C3=CCCN(C3)C

Canonical_SMILES CN1CCC=C(C1)c1c[nH]c2c1cc(C)cc2

InChI 1/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3

InChI_3D 1S/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3

AuxInfo 1/0/N:14,15,11,9,1,2,13,3,4,12,7,10,5,6,8,16,17/rA:35cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s9;s10;s11;s7;;s4s8;s12s13s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/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;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;-.8653,-.5013,0;5.2783,-2.638,0;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;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;

Duplicates CHEMBL101310_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.sdf

Formula	C₁₅H₁₈N₂
MW	226.32
InChIKey	YDCPTVNEBFGSSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.1331
PSA	19.03
MR	77.2807
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.01673
PM7_Total_Energy_ev	-2457.06409
PM7_Electronic_Energy_ev	-17136.70031
PM7_Dipole_Debye	2.98241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.156
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	270.59
PM7_COSMO_Volue_cubic_ang	292.13
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.156
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.1055
PM7_Electronigativity_ev	4.1055
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.080623410690038
OPENEYE_Name	5-methyl-3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc2c(cc1C)c(c[nH]2)C3=CCCN(C3)C
Canonical_SMILES	CN1CCC=C(C1)c1c[nH]c2c1cc(C)cc2
InChI	1/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3
InChI_3D	1S/C15H18N2/c1-11-5-6-15-13(8-11)14(9-16-15)12-4-3-7-17(2)10-12/h4-6,8-9,16H,3,7,10H2,1-2H3
AuxInfo	1/0/N:14,15,11,9,1,2,13,3,4,12,7,10,5,6,8,16,17/rA:35cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s9;s10;s11;s7;;s4s8;s12s13s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/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;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;-.8653,-.5013,0;5.2783,-2.638,0;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;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;
Duplicates	CHEMBL101310_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101310_p0.sdf