CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101487_p0 (1572)

Formula C₁₄H₁₆N₂O

MW 228.29

InChIKey WBJMGSVSSCEGFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.882

PSA 37.05

MR 73.9054

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.73347

PM7_Total_Energy_ev -2601.96839

PM7_Electronic_Energy_ev -17362.248

PM7_Dipole_Debye 3.20626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.161

PM7_LUMO_Energy_ev -0.182

PM7_COSMO_Area_square_ang 262.47

PM7_COSMO_Volue_cubic_ang 280.95

PM7_Electron_Affinity_ev 0.182

PM7_Ionization_Energy_ev 8.161

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.1809013974182228

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

SMILES c1cc(cc2c1[nH]cc2C3=CCCNC3)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)C1=CCCNC1

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

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

AuxInfo 1/0/N:14,11,9,2,1,13,3,12,4,10,8,5,6,7,16,15,17/rA:33nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;4.7894,-2.5333,0;

Duplicates CHEMBL101487_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.sdf

Formula	C₁₄H₁₆N₂O
MW	228.29
InChIKey	WBJMGSVSSCEGFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.882
PSA	37.05
MR	73.9054
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.73347
PM7_Total_Energy_ev	-2601.96839
PM7_Electronic_Energy_ev	-17362.248
PM7_Dipole_Debye	3.20626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.161
PM7_LUMO_Energy_ev	-0.182
PM7_COSMO_Area_square_ang	262.47
PM7_COSMO_Volue_cubic_ang	280.95
PM7_Electron_Affinity_ev	0.182
PM7_Ionization_Energy_ev	8.161
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.1809013974182228
OPENEYE_Name	5-methoxy-3-(1,2,3,6-tetrahydropyridin-5-yl)-1~{H}-indole
SMILES	c1cc(cc2c1[nH]cc2C3=CCCNC3)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)C1=CCCNC1
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
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
AuxInfo	1/0/N:14,11,9,2,1,13,3,12,4,10,8,5,6,7,16,15,17/rA:33nCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;4.7894,-2.5333,0;
Duplicates	CHEMBL101487_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101487_p0.sdf