CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196640_t0 (2539455)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey AAEAVZCHNVCMSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

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 2.1

logP 2.7305

PSA 66.84

MR 86.1528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.38524

PM7_Total_Energy_ev -3711.43754

PM7_Electronic_Energy_ev -28118.46858

PM7_Dipole_Debye 3.01569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 307.48

PM7_COSMO_Volue_cubic_ang 358.2

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.0304019756838905

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2CC3CCC3)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)CC1CCC1

InChI 1/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2-3,7-8,11,20H,4-6,9-10H2,1H3

InChI_3D 1S/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2-3,7-8,11,20H,4-6,9-10H2,1H3

AuxInfo 1/0/N:16,1,2,12,13,14,3,4,11,17,15,5,8,6,9,7,10,18,19,21,20,22/E:(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s12;s12;s13s14;;s15;s6s9s17;d9;d10;s7;s10s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s21;/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;;1.2986,5.0207,0;1.0735,4.0463,0;2.2729,4.7956,0;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;1.4111,5.5078,0;.8114,5.1332,0;.5864,4.1588,0;.961,3.5591,0;2.7601,4.6831,0;2.3855,5.2828,0;2.5351,3.7087,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;

Duplicates CHEMBL5196640_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	AAEAVZCHNVCMSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
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	2.1
logP	2.7305
PSA	66.84
MR	86.1528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.38524
PM7_Total_Energy_ev	-3711.43754
PM7_Electronic_Energy_ev	-28118.46858
PM7_Dipole_Debye	3.01569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	307.48
PM7_COSMO_Volue_cubic_ang	358.2
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.0304019756838905
OPENEYE_Name	methyl 1-(cyclobutylmethyl)-5-hydroxy-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2CC3CCC3)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)CC1CCC1
InChI	1/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2-3,7-8,11,20H,4-6,9-10H2,1H3
InChI_3D	1S/C17H19NO4/c1-22-17(21)13-9-15(19)18(10-11-5-4-6-11)14-8-3-2-7-12(14)16(13)20/h2-3,7-8,11,20H,4-6,9-10H2,1H3
AuxInfo	1/0/N:16,1,2,12,13,14,3,4,11,17,15,5,8,6,9,7,10,18,19,21,20,22/E:(5,6)/rA:41nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;s8;s8s9;;s12;s12;s13s14;;s15;s6s9s17;d9;d10;s7;s10s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s21;/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;;1.2986,5.0207,0;1.0735,4.0463,0;2.2729,4.7956,0;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;1.4111,5.5078,0;.8114,5.1332,0;.5864,4.1588,0;.961,3.5591,0;2.7601,4.6831,0;2.3855,5.2828,0;2.5351,3.7087,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;1.1669,2.2287,0;2.1412,2.0036,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5196640_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196640_t0.sdf