CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100621_p7 (655)

Formula C₁₅H₁₉N₂O

MW 243.33

InChIKey ISHNBMGHXDIRTF-ORSXOFFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.0475

PSA 29.46

MR 79.7694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.06092

PM7_Total_Energy_ev -2759.19311

PM7_Electronic_Energy_ev -19486.87263

PM7_Dipole_Debye 15.02973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev -3.774

PM7_COSMO_Area_square_ang 282.78

PM7_COSMO_Volue_cubic_ang 308.1

PM7_Electron_Affinity_ev 3.774

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 7.095

PM7_Global_Hardness_ev 3.5475

PM7_Global_Softness_ev 0.28188865398167723

PM7_Chemical_Potential_ev -7.3215

PM7_Electronigativity_ev 7.3215

PM7_Back_Donation_Energy_ev -0.886875

PM7_Electrophilicity_ev 7.555230761099366

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

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](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/p+1/fC15H19N2O/h17H/q+1

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/p+1

AuxInfo 1/1/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,16,17,18/F:m/rA:37cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s17;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-.8639,-1.5013,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;2.1423,-3.0382,0;

Duplicates CHEMBL100621_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.sdf

Formula	C₁₅H₁₉N₂O
MW	243.33
InChIKey	ISHNBMGHXDIRTF-ORSXOFFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.0475
PSA	29.46
MR	79.7694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.06092
PM7_Total_Energy_ev	-2759.19311
PM7_Electronic_Energy_ev	-19486.87263
PM7_Dipole_Debye	15.02973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	-3.774
PM7_COSMO_Area_square_ang	282.78
PM7_COSMO_Volue_cubic_ang	308.1
PM7_Electron_Affinity_ev	3.774
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	7.095
PM7_Global_Hardness_ev	3.5475
PM7_Global_Softness_ev	0.28188865398167723
PM7_Chemical_Potential_ev	-7.3215
PM7_Electronigativity_ev	7.3215
PM7_Back_Donation_Energy_ev	-0.886875
PM7_Electrophilicity_ev	7.555230761099366
OPENEYE_Name	5-methoxy-3-[(1~{R})-1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-yl]-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH+](C3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)C1=CCC[N@H+](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/p+1/fC15H19N2O/h17H/q+1
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/p+1
AuxInfo	1/1/N:14,15,11,9,2,1,13,3,4,12,10,8,5,6,7,16,17,18/F:m/rA:37cCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s17;/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;;3.9806,-1.473,0;3.0028,-1.2636,0;4.2938,-2.4227,0;2.3312,-2.0115,0;3.6222,-3.1707,0;2.5823,-4.718,0;-.8639,-1.5013,0;2.6938,1.3169,0;2.6375,-2.9689,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;2.1423,-3.0382,0;
Duplicates	CHEMBL100621_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100621_p7.sdf