CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100621_p0 (654)

Formula C₁₅H₁₈N₂O

MW 242.32

InChIKey ISHNBMGHXDIRTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.8333

PSA 28.26

MR 78.8067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.17013

PM7_Total_Energy_ev -2751.80854

PM7_Electronic_Energy_ev -19141.39415

PM7_Dipole_Debye 3.13524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.157

PM7_COSMO_Area_square_ang 280.74

PM7_COSMO_Volue_cubic_ang 303.71

PM7_Electron_Affinity_ev 0.157

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.1538407836990596

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

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)C1=CCCN(C1)C

InChI 1/C15H18N2O/c1-17-7-3-4-11(10-17)14-9-16-15-6-5-12(18-2)8-13(14)15/h4-6,8-9,16H,3,7,10H2,1-2H3

InChI_3D 1S/C15H18N2O/c1-17-7-3-4-11(10-17)14-9-16-15-6-5-12(18-2)8-13(14)15/h4-6,8-9,16H,3,7,10H2,1-2H3

AuxInfo 1/0/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,16,17,18/rA:36cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;;s4s7;s12s13s14;s8s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.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;-.8639,-1.5013,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;

Duplicates CHEMBL100621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.sdf

Formula	C₁₅H₁₈N₂O
MW	242.32
InChIKey	ISHNBMGHXDIRTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.8333
PSA	28.26
MR	78.8067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.17013
PM7_Total_Energy_ev	-2751.80854
PM7_Electronic_Energy_ev	-19141.39415
PM7_Dipole_Debye	3.13524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.157
PM7_COSMO_Area_square_ang	280.74
PM7_COSMO_Volue_cubic_ang	303.71
PM7_Electron_Affinity_ev	0.157
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.1538407836990596
OPENEYE_Name	5-methoxy-3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)C1=CCCN(C1)C
InChI	1/C15H18N2O/c1-17-7-3-4-11(10-17)14-9-16-15-6-5-12(18-2)8-13(14)15/h4-6,8-9,16H,3,7,10H2,1-2H3
InChI_3D	1S/C15H18N2O/c1-17-7-3-4-11(10-17)14-9-16-15-6-5-12(18-2)8-13(14)15/h4-6,8-9,16H,3,7,10H2,1-2H3
AuxInfo	1/0/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,16,17,18/rA:36cCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;;s4s7;s12s13s14;s8s15;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:.868,1.5138,0;0,1.0058,0;.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;-.8639,-1.5013,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;
Duplicates	CHEMBL100621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p0.sdf