CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190692_t0 (2532939)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey YWLMOYWUAQJVPJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

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 1.61

logP 2.3404

PSA 66.84

MR 81.3458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.76773

PM7_Total_Energy_ev -3561.34438

PM7_Electronic_Energy_ev -25898.54573

PM7_Dipole_Debye 3.0736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 294.68

PM7_COSMO_Volue_cubic_ang 338.73

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.049613564954683

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2CC3CC3)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)CC1CC1

InChI 1/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2-5,10,19H,6-9H2,1H3

InChI_3D 1S/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2-5,10,19H,6-9H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,12,13,11,16,14,5,8,6,9,7,10,17,18,20,19,21/E:(6,7)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s12;s12s13;;s14;s6s9s16;d9;d10;s7;s10s15;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;3.0484,3.7694,0;2.5948,4.6607,0;2.0479,3.8213,0;-.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;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;3.5266,3.9156,0;3.1095,3.2732,0;2.2296,5.0021,0;2.9944,4.9612,0;1.5878,4.017,0;-.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 CHEMBL5190692_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	YWLMOYWUAQJVPJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
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	1.61
logP	2.3404
PSA	66.84
MR	81.3458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.76773
PM7_Total_Energy_ev	-3561.34438
PM7_Electronic_Energy_ev	-25898.54573
PM7_Dipole_Debye	3.0736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	294.68
PM7_COSMO_Volue_cubic_ang	338.73
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.049613564954683
OPENEYE_Name	methyl 1-(cyclopropylmethyl)-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2CC3CC3)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)CC1CC1
InChI	1/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2-5,10,19H,6-9H2,1H3
InChI_3D	1S/C16H17NO4/c1-21-16(20)12-8-14(18)17(9-10-6-7-10)13-5-3-2-4-11(13)15(12)19/h2-5,10,19H,6-9H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,12,13,11,16,14,5,8,6,9,7,10,17,18,20,19,21/E:(6,7)/rA:38nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s12;s12s13;;s14;s6s9s16;d9;d10;s7;s10s15;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s20;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;3.0484,3.7694,0;2.5948,4.6607,0;2.0479,3.8213,0;-.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;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.3915,-.3111,0;-.391,.3116,0;3.5266,3.9156,0;3.1095,3.2732,0;2.2296,5.0021,0;2.9944,4.9612,0;1.5878,4.017,0;-.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	CHEMBL5190692_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190692_t0.sdf