CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101328_p0 (1410)

Formula C₁₄H₁₆N₂O

MW 228.29

InChIKey DJOAYTZWPNZMQY-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 2.5303

PSA 39.26

MR 74.3377

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.53151

PM7_Total_Energy_ev -2602.3258

PM7_Electronic_Energy_ev -17333.9265

PM7_Dipole_Debye 4.07364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.274

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 261.74

PM7_COSMO_Volue_cubic_ang 282.63

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.274

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 2.3031339017051153

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

SMILES c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)O

Canonical_SMILES CN1CC(=CCC1)c1c[nH]c2c1cc(O)cc2

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

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

AuxInfo 1/0/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,15,16,17/rA:33cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;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;;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;5.2783,-2.638,0;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;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-.8646,-1.0013,0;

Duplicates CHEMBL101328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.sdf

Formula	C₁₄H₁₆N₂O
MW	228.29
InChIKey	DJOAYTZWPNZMQY-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	2.5303
PSA	39.26
MR	74.3377
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.53151
PM7_Total_Energy_ev	-2602.3258
PM7_Electronic_Energy_ev	-17333.9265
PM7_Dipole_Debye	4.07364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.274
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	261.74
PM7_COSMO_Volue_cubic_ang	282.63
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.274
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	2.3031339017051153
OPENEYE_Name	3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indol-5-ol
SMILES	c1cc(cc2c1[nH]cc2C3=CCCN(C3)C)O
Canonical_SMILES	CN1CC(=CCC1)c1c[nH]c2c1cc(O)cc2
InChI	1/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3
InChI_3D	1S/C14H16N2O/c1-16-6-2-3-10(9-16)13-8-15-14-5-4-11(17)7-12(13)14/h3-5,7-8,15,17H,2,6,9H2,1H3
AuxInfo	1/0/N:14,11,9,2,1,13,3,4,12,10,8,5,6,7,15,16,17/rA:33cCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6d9;s9;s10;s11;;s4s7;s12s13s14;s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;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;;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;5.2783,-2.638,0;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;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;-.8646,-1.0013,0;
Duplicates	CHEMBL101328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101328_p0.sdf