CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192121_t0 (2534486)

Formula C₂₀H₁₉NO₆S

MW 401.43

InChIKey SIQGPLHJWJZZMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 3.6149

PSA 109.36

MR 106.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.41891

PM7_Total_Energy_ev -4847.56075

PM7_Electronic_Energy_ev -39353.21197

PM7_Dipole_Debye 7.43301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 365.21

PM7_COSMO_Volue_cubic_ang 445.95

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 3.372380296483015

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

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

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

InChI 1/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3-10,23H,11-12H2,1-2H3

InChI_3D 1S/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3-10,23H,11-12H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,26,23,24,25,27,28/E:(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;;;s13;s16s18;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;3.0895,1.006,0;1.372,4.7499,0;3.0625,4.3594,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;2.7816,6.998,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.5822,6.2487,0;3.5309,5.7986,0;1.6481,-2.1108,0;.1776,-2.627,0;2.5566,6.0237,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;3.0902,1.506,0;1.0054,5.0898,0;3.5411,4.5041,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.2944,7.1105,0;3.2688,6.8855,0;2.8941,7.4852,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5192121_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.sdf

Formula	C₂₀H₁₉NO₆S
MW	401.43
InChIKey	SIQGPLHJWJZZMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	3.6149
PSA	109.36
MR	106.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.41891
PM7_Total_Energy_ev	-4847.56075
PM7_Electronic_Energy_ev	-39353.21197
PM7_Dipole_Debye	7.43301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	365.21
PM7_COSMO_Volue_cubic_ang	445.95
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	3.372380296483015
OPENEYE_Name	methyl 5-hydroxy-1-[(4-methylsulfonylphenyl)methyl]-2-oxo-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3ccc(cc3)S(=O)(=O)C)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3-10,23H,11-12H2,1-2H3
InChI_3D	1S/C20H19NO6S/c1-27-20(24)16-11-18(22)21(17-6-4-3-5-15(17)19(16)23)12-13-7-9-14(10-8-13)28(2,25)26/h3-10,23H,11-12H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,7,8,17,20,10,12,9,14,11,15,13,16,21,22,26,23,24,25,27,28/E:(7,8)(9,10)(25,26)/CRV:28.6/rA:47nCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;d13;;s14;s14s15;;;s10;s11s15s20;d15;d16;;;s13;s16s18;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;3.0895,1.006,0;1.372,4.7499,0;3.0625,4.3594,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;2.3315,5.0493,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;2.7816,6.998,0;1.654,2.1161,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.5822,6.2487,0;3.5309,5.7986,0;1.6481,-2.1108,0;.1776,-2.627,0;2.5566,6.0237,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;.6679,3.6236,0;3.2015,3.0384,0;3.0902,1.506,0;1.0054,5.0898,0;3.5411,4.5041,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.2944,7.1105,0;3.2688,6.8855,0;2.8941,7.4852,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5192121_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192121_t0.sdf