CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100700_p0 (740)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey FDVQREUYSILIPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.6113

PSA 45.33

MR 83.5942

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.39138

PM7_Total_Energy_ev -3170.37357

PM7_Electronic_Energy_ev -22295.34798

PM7_Dipole_Debye 5.02833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 303.82

PM7_COSMO_Volue_cubic_ang 330.23

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.5157216922309513

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

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

Canonical_SMILES COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCCN(C1)C

InChI 1/C16H18N2O2/c1-18-7-3-4-12(10-18)14-9-17-15-6-5-11(8-13(14)15)16(19)20-2/h4-6,8-9,17H,3,7,10H2,1-2H3

InChI_3D 1S/C16H18N2O2/c1-18-7-3-4-12(10-18)14-9-17-15-6-5-11(8-13(14)15)16(19)20-2/h4-6,8-9,17H,3,7,10H2,1-2H3

AuxInfo 1/0/N:15,16,12,9,1,2,14,3,4,13,7,10,5,6,8,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;;s4s8;s13s14s15;d11;s11s16;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;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;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;-2.5974,-.5038,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.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;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;

Duplicates CHEMBL100700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	FDVQREUYSILIPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.6113
PSA	45.33
MR	83.5942
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.39138
PM7_Total_Energy_ev	-3170.37357
PM7_Electronic_Energy_ev	-22295.34798
PM7_Dipole_Debye	5.02833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	303.82
PM7_COSMO_Volue_cubic_ang	330.23
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.5157216922309513
OPENEYE_Name	methyl 3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCCN(C3)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCCN(C1)C
InChI	1/C16H18N2O2/c1-18-7-3-4-12(10-18)14-9-17-15-6-5-11(8-13(14)15)16(19)20-2/h4-6,8-9,17H,3,7,10H2,1-2H3
InChI_3D	1S/C16H18N2O2/c1-18-7-3-4-12(10-18)14-9-17-15-6-5-11(8-13(14)15)16(19)20-2/h4-6,8-9,17H,3,7,10H2,1-2H3
AuxInfo	1/0/N:15,16,12,9,1,2,14,3,4,13,7,10,5,6,8,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;;;s4s8;s13s14s15;d11;s11s16;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;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;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;5.2783,-2.638,0;-2.5974,-.5038,0;2.6938,1.3169,0;4.3005,-2.4286,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.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;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;
Duplicates	CHEMBL100700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p0.sdf