CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193905_t0 (2536460)

Formula C₂₂H₂₃NO₄

MW 365.43

InChIKey ZAUCZZFGWFSMIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

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 3.61

logP 4.254

PSA 66.84

MR 108.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.01541

PM7_Total_Energy_ev -4380.27135

PM7_Electronic_Energy_ev -36678.88732

PM7_Dipole_Debye 2.58719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 372.13

PM7_COSMO_Volue_cubic_ang 443.59

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.999819136699358

OPENEYE_Name methyl 5-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)C(C)C)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(cc1)C(C)C

InChI 1/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4-11,14,25H,12-13H2,1-3H3

InChI_3D 1S/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4-11,14,25H,12-13H2,1-3H3

AuxInfo 1/0/N:18,19,20,1,2,3,8,4,5,6,7,17,21,22,10,11,9,14,12,15,13,16,23,24,26,25,27/E:(1,2)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;;s14;s14s15;;;;s10;s11s18s19;s12s15s21;d15;d16;s13;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;1.372,4.7499,0;3.0625,4.3594,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3315,5.0493,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.5822,6.2487,0;3.5309,5.7986,0;-.4461,-3.4087,0;1.654,2.1161,0;2.5566,6.0237,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;1.0054,5.0898,0;3.5411,4.5041,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;1.4697,5.7615,0;1.6948,6.7359,0;1.0951,6.3612,0;3.6434,6.2858,0;3.4184,5.3115,0;4.0181,5.6861,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.6691,6.5108,0;2.1262,-2.2574,0;

Duplicates CHEMBL5193905_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.sdf

Formula	C₂₂H₂₃NO₄
MW	365.43
InChIKey	ZAUCZZFGWFSMIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
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	3.61
logP	4.254
PSA	66.84
MR	108.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.01541
PM7_Total_Energy_ev	-4380.27135
PM7_Electronic_Energy_ev	-36678.88732
PM7_Dipole_Debye	2.58719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	372.13
PM7_COSMO_Volue_cubic_ang	443.59
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.999819136699358
OPENEYE_Name	methyl 5-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)C(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(cc1)C(C)C
InChI	1/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4-11,14,25H,12-13H2,1-3H3
InChI_3D	1S/C22H23NO4/c1-14(2)16-10-8-15(9-11-16)13-23-19-7-5-4-6-17(19)21(25)18(12-20(23)24)22(26)27-3/h4-11,14,25H,12-13H2,1-3H3
AuxInfo	1/0/N:18,19,20,1,2,3,8,4,5,6,7,17,21,22,10,11,9,14,12,15,13,16,23,24,26,25,27/E:(1,2)(8,9)(10,11)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;;s14;s14s15;;;;s10;s11s18s19;s12s15s21;d15;d16;s13;s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s26;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;1.1458,3.7705,0;2.8363,3.38,0;1.372,4.7499,0;3.0625,4.3594,0;3.0895,1.006,0;2.2192,-.5026,0;1.8791,3.0905,0;2.3315,5.0493,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;1.5822,6.2487,0;3.5309,5.7986,0;-.4461,-3.4087,0;1.654,2.1161,0;2.5566,6.0237,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;1.0054,5.0898,0;3.5411,4.5041,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;1.4697,5.7615,0;1.6948,6.7359,0;1.0951,6.3612,0;3.6434,6.2858,0;3.4184,5.3115,0;4.0181,5.6861,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.6691,6.5108,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5193905_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193905_t0.sdf