CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189227 (2531289)

Formula C₁₈H₁₇NO

MW 263.34

InChIKey OAOMSVISYIJXIS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.3103

PSA 20.31

MR 83.2525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.16131

PM7_Total_Energy_ev -2921.91845

PM7_Electronic_Energy_ev -22174.84424

PM7_Dipole_Debye 3.9778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 274.8

PM7_COSMO_Volue_cubic_ang 321.77

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.875

PM7_Global_Hardness_ev 4.4375

PM7_Global_Softness_ev 0.22535211267605634

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.109375

PM7_Electrophilicity_ev 2.48107676056338

OPENEYE_Name (14~{a}~{S})-6,7,14,14~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a][2]benzazepin-9-one

SMILES c1ccc2c(c1)C(=O)N3CCCc4ccccc4C3C2

Canonical_SMILES O=C1N2CCCc3c([C@@H]2Cc2c1cccc2)cccc3

InChI 1/C18H17NO/c20-18-16-10-4-2-7-14(16)12-17-15-9-3-1-6-13(15)8-5-11-19(17)18/h1-4,6-7,9-10,17H,5,8,11-12H2

InChI_3D 1S/C18H17NO/c20-18-16-10-4-2-7-14(16)12-17-15-9-3-1-6-13(15)8-5-11-19(17)18/h1-4,6-7,9-10,17H,5,8,11-12H2/t17-/m0/s1

AuxInfo 1/0/N:3,2,4,1,16,7,6,15,8,5,17,14,11,10,12,9,18,13,19,20/rA:37cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s15;s16;s12s14;s13s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.5,-.866,0;3.3104,-5.4788,0;2.3548,-5.184,0;1,0,0;0,-1.7321,0;4.0434,-4.7986,0;2.1323,-4.2091,0;1.5,-.866,0;1,-1.7321,0;3.8209,-3.8237,0;2.8653,-3.5289,0;2.5,-.866,0;1.5,-2.5981,0;4.6472,-3.2604,0;4.7219,-2.2632,0;3.9888,-1.583,0;2.5,-2.5981,0;3,-1.7321,0;3,0,0;-.25,.433,0;-1,-.866,0;3.4216,-5.9663,0;1.9883,-5.5241,0;1.25,.433,0;-.25,-2.1651,0;4.5212,-4.946,0;1.6545,-4.0617,0;1.5868,-3.0905,0;1.0302,-2.7691,0;5.1416,-3.1859,0;4.8298,-3.7258,0;4.9719,-1.8302,0;5.1997,-2.4106,0;3.8062,-1.1176,0;4.4019,-1.3014,0;2.9986,-2.6354,0;

Duplicates CHEMBL5189227

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.sdf

Formula	C₁₈H₁₇NO
MW	263.34
InChIKey	OAOMSVISYIJXIS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.3103
PSA	20.31
MR	83.2525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.16131
PM7_Total_Energy_ev	-2921.91845
PM7_Electronic_Energy_ev	-22174.84424
PM7_Dipole_Debye	3.9778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	274.8
PM7_COSMO_Volue_cubic_ang	321.77
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.875
PM7_Global_Hardness_ev	4.4375
PM7_Global_Softness_ev	0.22535211267605634
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.109375
PM7_Electrophilicity_ev	2.48107676056338
OPENEYE_Name	(14~{a}~{S})-6,7,14,14~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a][2]benzazepin-9-one
SMILES	c1ccc2c(c1)C(=O)N3CCCc4ccccc4C3C2
Canonical_SMILES	O=C1N2CCCc3c([C@@H]2Cc2c1cccc2)cccc3
InChI	1/C18H17NO/c20-18-16-10-4-2-7-14(16)12-17-15-9-3-1-6-13(15)8-5-11-19(17)18/h1-4,6-7,9-10,17H,5,8,11-12H2
InChI_3D	1S/C18H17NO/c20-18-16-10-4-2-7-14(16)12-17-15-9-3-1-6-13(15)8-5-11-19(17)18/h1-4,6-7,9-10,17H,5,8,11-12H2/t17-/m0/s1
AuxInfo	1/0/N:3,2,4,1,16,7,6,15,8,5,17,14,11,10,12,9,18,13,19,20/rA:37cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;s10;s11;s15;s16;s12s14;s13s17s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;-.5,-.866,0;3.3104,-5.4788,0;2.3548,-5.184,0;1,0,0;0,-1.7321,0;4.0434,-4.7986,0;2.1323,-4.2091,0;1.5,-.866,0;1,-1.7321,0;3.8209,-3.8237,0;2.8653,-3.5289,0;2.5,-.866,0;1.5,-2.5981,0;4.6472,-3.2604,0;4.7219,-2.2632,0;3.9888,-1.583,0;2.5,-2.5981,0;3,-1.7321,0;3,0,0;-.25,.433,0;-1,-.866,0;3.4216,-5.9663,0;1.9883,-5.5241,0;1.25,.433,0;-.25,-2.1651,0;4.5212,-4.946,0;1.6545,-4.0617,0;1.5868,-3.0905,0;1.0302,-2.7691,0;5.1416,-3.1859,0;4.8298,-3.7258,0;4.9719,-1.8302,0;5.1997,-2.4106,0;3.8062,-1.1176,0;4.4019,-1.3014,0;2.9986,-2.6354,0;
Duplicates	CHEMBL5189227
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189227.sdf