CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185796_t0 (2527594)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey UAJIKEIZZPTLGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.1306

PSA 66.84

MR 93.5258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.56453

PM7_Total_Energy_ev -3930.23872

PM7_Electronic_Energy_ev -30300.65604

PM7_Dipole_Debye 2.94177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 318.86

PM7_COSMO_Volue_cubic_ang 378

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.047584940339882

OPENEYE_Name methyl 1-benzyl-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES c1ccc(cc1)CN2c3ccccc3C(=C(CC2=O)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccccc1

InChI 1/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-10,22H,11-12H2,1H3

InChI_3D 1S/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-10,22H,11-12H2,1H3

AuxInfo 1/0/N:18,1,3,4,2,5,7,8,6,9,17,19,11,10,14,12,15,13,16,20,21,23,22,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;;s14;s14s15;;s11;s12s15s19;d15;d16;s13;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s18;s19;s19;s23;/rC:2.3315,5.0493,0;3.9567,-.5076,0;3.0648,4.3694,0;1.3743,4.7598,0;3.9596,.4979,0;3.0837,-1.0052,0;2.8386,3.3899,0;1.1481,3.7804,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.4441,5.5365,0;4.3887,-.7594,0;3.5428,4.5162,0;1.0092,5.1014,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2052,3.05,0;.6695,3.6357,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5185796_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	UAJIKEIZZPTLGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.1306
PSA	66.84
MR	93.5258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.56453
PM7_Total_Energy_ev	-3930.23872
PM7_Electronic_Energy_ev	-30300.65604
PM7_Dipole_Debye	2.94177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	318.86
PM7_COSMO_Volue_cubic_ang	378
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.047584940339882
OPENEYE_Name	methyl 1-benzyl-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc(cc1)CN2c3ccccc3C(=C(CC2=O)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccccc1
InChI	1/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-10,22H,11-12H2,1H3
InChI_3D	1S/C19H17NO4/c1-24-19(23)15-11-17(21)20(12-13-7-3-2-4-8-13)16-10-6-5-9-14(16)18(15)22/h2-10,22H,11-12H2,1H3
AuxInfo	1/0/N:18,1,3,4,2,5,7,8,6,9,17,19,11,10,14,12,15,13,16,20,21,23,22,24/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;d13;;s14;s14s15;;s11;s12s15s19;d15;d16;s13;s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s18;s19;s19;s23;/rC:2.3315,5.0493,0;3.9567,-.5076,0;3.0648,4.3694,0;1.3743,4.7598,0;3.9596,.4979,0;3.0837,-1.0052,0;2.8386,3.3899,0;1.1481,3.7804,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;2.4441,5.5365,0;4.3887,-.7594,0;3.5428,4.5162,0;1.0092,5.1014,0;4.3936,.7462,0;3.0816,-1.5052,0;3.2052,3.05,0;.6695,3.6357,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5185796_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185796_t0.sdf