CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185033_t0 (2526788)

Formula C₂₀H₁₉NO₅

MW 353.37

InChIKey UIMKHVJYCZYHBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.1392

PSA 76.07

MR 100.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.16866

PM7_Total_Energy_ev -4375.04439

PM7_Electronic_Energy_ev -35170.90421

PM7_Dipole_Debye 3.30065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 335.63

PM7_COSMO_Volue_cubic_ang 412.72

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 2.9977050898203594

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

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3cccc(c3)OC)C(=O)OC)O

Canonical_SMILES COc1cccc(c1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC

InChI 1/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3

InChI_3D 1S/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,5,7,4,6,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;s13;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3696,4.749,0;3.0837,-1.0052,0;1.1488,3.7736,0;3.0895,1.006,0;2.3305,5.0442,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;3.0705,4.364,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;4.7587,3.9767,0;-.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;4.0264,4.6577,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;1.003,5.089,0;3.0816,-1.5052,0;.6708,3.6268,0;3.0902,1.506,0;2.4408,5.5319,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;4.4182,3.6106,0;5.0992,4.3428,0;5.1249,3.6362,0;-.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 CHEMBL5185033_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.sdf

Formula	C₂₀H₁₉NO₅
MW	353.37
InChIKey	UIMKHVJYCZYHBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.1392
PSA	76.07
MR	100.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.16866
PM7_Total_Energy_ev	-4375.04439
PM7_Electronic_Energy_ev	-35170.90421
PM7_Dipole_Debye	3.30065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	335.63
PM7_COSMO_Volue_cubic_ang	412.72
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	2.9977050898203594
OPENEYE_Name	methyl 5-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3cccc(c3)OC)C(=O)OC)O
Canonical_SMILES	COc1cccc(c1)CN1C(=O)CC(=C(c2c1cccc2)O)C(=O)OC
InChI	1/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3
InChI_3D	1S/C20H19NO5/c1-25-14-7-5-6-13(10-14)12-21-17-9-4-3-8-15(17)19(23)16(11-18(21)22)20(24)26-2/h3-10,23H,11-12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,5,7,4,6,8,17,20,10,12,9,14,11,15,13,16,21,22,24,23,25,26/rA:45nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;s13;s12s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3696,4.749,0;3.0837,-1.0052,0;1.1488,3.7736,0;3.0895,1.006,0;2.3305,5.0442,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;3.0705,4.364,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;4.7587,3.9767,0;-.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;4.0264,4.6577,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;1.003,5.089,0;3.0816,-1.5052,0;.6708,3.6268,0;3.0902,1.506,0;2.4408,5.5319,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;4.4182,3.6106,0;5.0992,4.3428,0;5.1249,3.6362,0;-.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	CHEMBL5185033_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185033_t0.sdf