CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195371 (2538077)

Formula C₂₄H₂₀N₂O₈S

MW 496.49

InChIKey PATAFNKRVMWVGP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 4.8029

PSA 177.54

MR 128.858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.63043

PM7_Total_Energy_ev -6128.07131

PM7_Electronic_Energy_ev -51595.58451

PM7_Dipole_Debye 5.36529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 456.74

PM7_COSMO_Volue_cubic_ang 535.59

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 3.165763511659808

OPENEYE_Name 2-[4-[3-(4-aminophenyl)-7-hydroxy-2-oxo-chromene-4-carbonyl]phenoxy]ethylsulfamic acid

SMILES c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)C(=O)c4ccc(cc4)OCCNS(=O)(=O)O)N

Canonical_SMILES Oc1ccc2c(c1)oc(=O)c(c2C(=O)c1ccc(cc1)OCCNS(=O)(=O)O)c1ccc(cc1)N

InChI 1/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)/f/h30H

InChI_3D 1S/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)

AuxInfo 1/1/N:1,2,4,5,6,7,8,9,10,3,23,24,11,12,14,15,18,17,13,16,19,20,22,21,25,26,32,28,27,29,30,33,34,31,35/E:(1,2)(3,4)(5,6)(8,9)(30,31,32)/F:1,2,4,5,6,7,8,9,10,3,23,24,11,12,14,15,18,17,13,16,19,20,22,21,25,26,32,28,27,33,29,30,34,31,35/E:(1,2)(3,4)(5,6)(8,9)(31,32)/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s6d7;s11d13;s9d10;s8d11;s12;s13d19;s19;s14s20;;s23;s15;s23;d21;d22;;;s16s21;s18;;s17s24;s26d29d30s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;1.08,-4.1241,0;.2166,-2.6191,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.2081,-4.6243,0;-.6553,-3.1193,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.0798,-3.124,0;6.0791,-1.5158,0;1.7374,1.0057,0;-.664,-4.1244,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5978,-2.2532,0;-1.5369,-6.622,0;-1.5341,-5.622,0;6.9438,-2.0181,0;-1.5396,-7.622,0;4.3446,1.5014,0;3.4624,-2.7556,0;-.1726,-7.2598,0;-1.1773,-8.9891,0;2.6052,1.5109,0;-.8675,1.5031,0;.1897,-8.6268,0;-1.5314,-4.622,0;-.675,-8.1244,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;1.5127,-4.3746,0;.2187,-2.1191,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.2082,-5.1243,0;-1.0869,-2.8669,0;.8678,2.0138,0;-1.0369,-6.6234,0;-2.0369,-6.6207,0;-2.0341,-5.6207,0;-1.0341,-5.6234,0;7.3775,-1.7692,0;6.9425,-2.5181,0;-1.9733,-7.8708,0;-1.2998,1.2518,0;.6234,-8.378,0;

Duplicates CHEMBL5195371

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.sdf

Formula	C₂₄H₂₀N₂O₈S
MW	496.49
InChIKey	PATAFNKRVMWVGP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	4.8029
PSA	177.54
MR	128.858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.63043
PM7_Total_Energy_ev	-6128.07131
PM7_Electronic_Energy_ev	-51595.58451
PM7_Dipole_Debye	5.36529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	456.74
PM7_COSMO_Volue_cubic_ang	535.59
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	3.165763511659808
OPENEYE_Name	2-[4-[3-(4-aminophenyl)-7-hydroxy-2-oxo-chromene-4-carbonyl]phenoxy]ethylsulfamic acid
SMILES	c1cc(ccc1c2c(c3ccc(cc3oc2=O)O)C(=O)c4ccc(cc4)OCCNS(=O)(=O)O)N
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)c(c2C(=O)c1ccc(cc1)OCCNS(=O)(=O)O)c1ccc(cc1)N
InChI	1/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)/f/h30H
InChI_3D	1S/C24H20N2O8S/c25-16-5-1-14(2-6-16)21-22(19-10-7-17(27)13-20(19)34-24(21)29)23(28)15-3-8-18(9-4-15)33-12-11-26-35(30,31)32/h1-10,13,26-27H,11-12,25H2,(H,30,31,32)
AuxInfo	1/1/N:1,2,4,5,6,7,8,9,10,3,23,24,11,12,14,15,18,17,13,16,19,20,22,21,25,26,32,28,27,29,30,33,34,31,35/E:(1,2)(3,4)(5,6)(8,9)(30,31,32)/F:1,2,4,5,6,7,8,9,10,3,23,24,11,12,14,15,18,17,13,16,19,20,22,21,25,26,32,28,27,33,29,30,34,31,35/E:(1,2)(3,4)(5,6)(8,9)(31,32)/CRV:35.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s6d7;s11d13;s9d10;s8d11;s12;s13d19;s19;s14s20;;s23;s15;s23;d21;d22;;;s16s21;s18;;s17s24;s26d29d30s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s32;s33;/rC:5.2067,-.0057,0;4.3352,-1.5059,0;.868,-.4978,0;1.08,-4.1241,0;.2166,-2.6191,0;6.0759,-.5106,0;5.2044,-2.0109,0;;.2081,-4.6243,0;-.6553,-3.1193,0;.868,1.5138,0;4.3408,-.5059,0;1.736,-.0012,0;1.0798,-3.124,0;6.0791,-1.5158,0;1.7374,1.0057,0;-.664,-4.1244,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5978,-2.2532,0;-1.5369,-6.622,0;-1.5341,-5.622,0;6.9438,-2.0181,0;-1.5396,-7.622,0;4.3446,1.5014,0;3.4624,-2.7556,0;-.1726,-7.2598,0;-1.1773,-8.9891,0;2.6052,1.5109,0;-.8675,1.5031,0;.1897,-8.6268,0;-1.5314,-4.622,0;-.675,-8.1244,0;5.2073,.4943,0;3.9012,-1.7541,0;.8677,-.9978,0;1.5127,-4.3746,0;.2187,-2.1191,0;6.5088,-.2605,0;5.2016,-2.5108,0;-.4327,-.2506,0;.2082,-5.1243,0;-1.0869,-2.8669,0;.8678,2.0138,0;-1.0369,-6.6234,0;-2.0369,-6.6207,0;-2.0341,-5.6207,0;-1.0341,-5.6234,0;7.3775,-1.7692,0;6.9425,-2.5181,0;-1.9733,-7.8708,0;-1.2998,1.2518,0;.6234,-8.378,0;
Duplicates	CHEMBL5195371
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195371.sdf