CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101443_p0 (1522)

Formula C₁₆H₁₈N₂O

MW 254.33

InChIKey YZCBGWUOQZNSMJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 3.0273

PSA 36.1

MR 82.5092

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.50793

PM7_Total_Energy_ev -2875.13675

PM7_Electronic_Energy_ev -20256.29514

PM7_Dipole_Debye 6.04175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 291.92

PM7_COSMO_Volue_cubic_ang 319.42

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 2.56254995004995

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

SMILES c1cc2c(cc1C(=O)C)c(c[nH]2)C3=CCCN(C3)C

Canonical_SMILES CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)C

InChI 1/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3

InChI_3D 1S/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3

AuxInfo 1/0/N:15,16,12,9,1,2,14,3,4,13,11,7,10,5,6,8,17,18,19/rA:37cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;s11;;s4s8;s13s14s16;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;/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;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-.8639,-1.5013,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.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;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;

Duplicates CHEMBL101443_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.sdf

Formula	C₁₆H₁₈N₂O
MW	254.33
InChIKey	YZCBGWUOQZNSMJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	3.0273
PSA	36.1
MR	82.5092
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.50793
PM7_Total_Energy_ev	-2875.13675
PM7_Electronic_Energy_ev	-20256.29514
PM7_Dipole_Debye	6.04175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	291.92
PM7_COSMO_Volue_cubic_ang	319.42
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	2.56254995004995
OPENEYE_Name	1-[3-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-5-yl]-1~{H}-indol-5-yl]ethanone
SMILES	c1cc2c(cc1C(=O)C)c(c[nH]2)C3=CCCN(C3)C
Canonical_SMILES	CN1CCC=C(C1)c1c[nH]c2c1cc(cc2)C(=O)C
InChI	1/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3
InChI_3D	1S/C16H18N2O/c1-11(19)12-5-6-16-14(8-12)15(9-17-16)13-4-3-7-18(2)10-13/h4-6,8-9,17H,3,7,10H2,1-2H3
AuxInfo	1/0/N:15,16,12,9,1,2,14,3,4,13,11,7,10,5,6,8,17,18,19/rA:37cCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d3;s2d5;;s6d9;s7;s9;s10;s12;s11;;s4s8;s13s14s16;d11;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;/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;2.3347,-2.0077,0;3.0028,-1.2636,0;-.8653,-.5013,0;2.6395,-2.9601,0;3.9857,-1.474,0;3.6224,-3.1706,0;-.8639,-1.5013,0;5.2783,-2.638,0;2.6938,1.3169,0;4.3005,-2.4286,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.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;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;5.383,-2.1491,0;5.1736,-3.1269,0;5.7673,-2.7427,0;2.8483,1.7924,0;
Duplicates	CHEMBL101443_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101443_p0.sdf