CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100700_p7 (741)

Formula C₁₆H₁₉N₂O₂

MW 271.34

InChIKey FDVQREUYSILIPX-ZUBXTMIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.8255

PSA 46.53

MR 84.5569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.61286

PM7_Total_Energy_ev -3177.66172

PM7_Electronic_Energy_ev -22670.89221

PM7_Dipole_Debye 18.66063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.371

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 305.07

PM7_COSMO_Volue_cubic_ang 334.21

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 11.371

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -7.622

PM7_Electronigativity_ev 7.622

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 7.7480506801813815

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

SMILES c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCC[NH+](C3)C

Canonical_SMILES COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](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/p+1/fC16H19N2O2/h18H/q+1

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/p+1

AuxInfo 1/1/N:15,16,12,9,1,2,14,3,4,13,7,10,5,6,8,11,17,18,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-2.5974,-.5038,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.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;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;2.1423,-3.0382,0;

Duplicates CHEMBL100700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.sdf

Formula	C₁₆H₁₉N₂O₂
MW	271.34
InChIKey	FDVQREUYSILIPX-ZUBXTMIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.8255
PSA	46.53
MR	84.5569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.61286
PM7_Total_Energy_ev	-3177.66172
PM7_Electronic_Energy_ev	-22670.89221
PM7_Dipole_Debye	18.66063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.371
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	305.07
PM7_COSMO_Volue_cubic_ang	334.21
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	11.371
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-7.622
PM7_Electronigativity_ev	7.622
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	7.7480506801813815
OPENEYE_Name	methyl 3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole-5-carboxylate
SMILES	c1cc2c(cc1C(=O)OC)c(c[nH]2)C3=CCC[NH+](C3)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](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/p+1/fC16H19N2O2/h18H/q+1
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/p+1
AuxInfo	1/1/N:15,16,12,9,1,2,14,3,4,13,7,10,5,6,8,11,17,18,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/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;s18;/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;3.9806,-1.473,0;3.0028,-1.2636,0;-.8653,-.5013,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-2.5974,-.5038,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8639,-1.5013,0;-1.732,-.0025,0;-.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;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;2.8483,1.7924,0;2.1423,-3.0382,0;
Duplicates	CHEMBL100700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100700_p7.sdf