CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101487_p7 (1573)

Formula C₁₄H₁₇N₂O

MW 229.3

InChIKey WBJMGSVSSCEGFV-YVIXTNQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.0962

PSA 41.63

MR 74.8681

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.32336

PM7_Total_Energy_ev -2609.27992

PM7_Electronic_Energy_ev -17688.98116

PM7_Dipole_Debye 15.82237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.932

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 264.56

PM7_COSMO_Volue_cubic_ang 284.61

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 10.932

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -7.2955

PM7_Electronigativity_ev 7.2955

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 7.318069606764746

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

SMILES c1cc(cc2c1[nH]cc2C3=CCC[NH2+]C3)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)C1=CCC[NH2+]C1

InChI 1/C14H16N2O/c1-17-11-4-5-14-12(7-11)13(9-16-14)10-3-2-6-15-8-10/h3-5,7,9,15-16H,2,6,8H2,1H3/p+1/fC14H17N2O/h15H/q+1

InChI_3D 1S/C14H16N2O/c1-17-11-4-5-14-12(7-11)13(9-16-14)10-3-2-6-15-8-10/h3-5,7,9,15-16H,2,6,8H2,1H3/p+1

AuxInfo 1/1/N:14,11,9,2,1,13,3,12,4,10,8,5,6,7,16,15,17/F:m/rA:34nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13;s8s14;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;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;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;4.7419,-2.1937,0;4.607,-2.8237,0;

Duplicates CHEMBL101487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.sdf

Formula	C₁₄H₁₇N₂O
MW	229.3
InChIKey	WBJMGSVSSCEGFV-YVIXTNQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.0962
PSA	41.63
MR	74.8681
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.32336
PM7_Total_Energy_ev	-2609.27992
PM7_Electronic_Energy_ev	-17688.98116
PM7_Dipole_Debye	15.82237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.932
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	264.56
PM7_COSMO_Volue_cubic_ang	284.61
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	10.932
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-7.2955
PM7_Electronigativity_ev	7.2955
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	7.318069606764746
OPENEYE_Name	5-methoxy-3-(1,2,3,6-tetrahydropyridin-1-ium-5-yl)-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCC[NH2+]C3)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)C1=CCC[NH2+]C1
InChI	1/C14H16N2O/c1-17-11-4-5-14-12(7-11)13(9-16-14)10-3-2-6-15-8-10/h3-5,7,9,15-16H,2,6,8H2,1H3/p+1/fC14H17N2O/h15H/q+1
InChI_3D	1S/C14H16N2O/c1-17-11-4-5-14-12(7-11)13(9-16-14)10-3-2-6-15-8-10/h3-5,7,9,15-16H,2,6,8H2,1H3/p+1
AuxInfo	1/1/N:14,11,9,2,1,13,3,12,4,10,8,5,6,7,16,15,17/F:m/rA:34nCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13;s8s14;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;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;-.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;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.8483,1.7924,0;4.7419,-2.1937,0;4.607,-2.8237,0;
Duplicates	CHEMBL101487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p7.sdf