CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190361_s0 (2532568)

Formula C₂₃H₂₄N₄O₈S

MW 516.52

InChIKey BLZDLGBTSQPDPX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.3

logP 2.739

PSA 195.02

MR 135.023

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.63085

PM7_Total_Energy_ev -6431.61529

PM7_Electronic_Energy_ev -58986.55899

PM7_Dipole_Debye 9.17874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 466.9

PM7_COSMO_Volue_cubic_ang 565.61

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.724816327142001

OPENEYE_Name (1~{S},2~{R})-1-(4-aminophenyl)sulfonyl-~{N}-(2-furylmethyl)-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide

SMILES c1cc(oc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)N)C(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)N)C(=O)c1cc(O)c(c(c1)O)O)NCc1ccco1

InChI 1/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)27-8-7-26(23(32)14-10-19(28)21(30)20(29)11-14)13-18(27)22(31)25-12-16-2-1-9-35-16/h1-6,9-11,18,28-30H,7-8,12-13,24H2,(H,25,31)/f/h25H

InChI_3D 1S/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)27-8-7-26(23(32)14-10-19(28)21(30)20(29)11-14)13-18(27)22(31)25-12-16-2-1-9-35-16/h1-6,9-11,18,28-30H,7-8,12-13,24H2,(H,25,31)/t18-/m1/s1

AuxInfo 1/1/N:1,6,2,3,4,5,19,20,9,7,8,23,21,10,11,16,15,22,12,13,14,18,17,26,27,24,25,33,34,35,29,28,30,31,32,36/E:(3,4)(5,6)(10,11)(19,20)(28,29)(33,34)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7s8;s2d3;s7;d8;d12s13;s4d5;d6;s10;;;s19;;s18s21;s16;s17s19s21;s20s22;s11;s18s23;d17;d18;;;s9s16;s12;s13;s14;s15s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s26;s27;s33;s34;s35;/rC:4.947,-.93,0;1.7349,5.7755,0;-.0001,5.7755,0;1.7349,4.7703,0;-.0001,4.7703,0;4.1005,-.3948,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;5.7147,-.2893,0;-.6481,-2.3726,0;.8674,6.273,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8674,4.2626,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;1.8674,3.2626,0;-.1326,3.2626,0;5.348,.6415,0;-1.5128,-4.8752,0;-3.2478,-1.8701,0;-3.2552,-3.8778,0;.8674,3.2626,0;4.9799,-1.4289,0;2.1676,6.0261,0;-.4327,6.0261,0;2.1686,4.5216,0;-.4338,4.5216,0;3.6362,-.5803,0;-.2119,-3.622,0;-1.512,-1.3701,0;6.1992,-.413,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;.4344,7.523,0;1.3004,7.523,0;3.2387,2.5825,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;

Duplicates CHEMBL5190361_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.sdf

Formula	C₂₃H₂₄N₄O₈S
MW	516.52
InChIKey	BLZDLGBTSQPDPX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.3
logP	2.739
PSA	195.02
MR	135.023
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.63085
PM7_Total_Energy_ev	-6431.61529
PM7_Electronic_Energy_ev	-58986.55899
PM7_Dipole_Debye	9.17874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	466.9
PM7_COSMO_Volue_cubic_ang	565.61
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.724816327142001
OPENEYE_Name	(1~{S},2~{R})-1-(4-aminophenyl)sulfonyl-~{N}-(2-furylmethyl)-4-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1cc(oc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)N)C(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	O=C([C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)N)C(=O)c1cc(O)c(c(c1)O)O)NCc1ccco1
InChI	1/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)27-8-7-26(23(32)14-10-19(28)21(30)20(29)11-14)13-18(27)22(31)25-12-16-2-1-9-35-16/h1-6,9-11,18,28-30H,7-8,12-13,24H2,(H,25,31)/f/h25H
InChI_3D	1S/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)27-8-7-26(23(32)14-10-19(28)21(30)20(29)11-14)13-18(27)22(31)25-12-16-2-1-9-35-16/h1-6,9-11,18,28-30H,7-8,12-13,24H2,(H,25,31)/t18-/m1/s1
AuxInfo	1/1/N:1,6,2,3,4,5,19,20,9,7,8,23,21,10,11,16,15,22,12,13,14,18,17,26,27,24,25,33,34,35,29,28,30,31,32,36/E:(3,4)(5,6)(10,11)(19,20)(28,29)(33,34)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;;d1;d7s8;s2d3;s7;d8;d12s13;s4d5;d6;s10;;;s19;;s18s21;s16;s17s19s21;s20s22;s11;s18s23;d17;d18;;;s9s16;s12;s13;s14;s15s25d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s26;s27;s33;s34;s35;/rC:4.947,-.93,0;1.7349,5.7755,0;-.0001,5.7755,0;1.7349,4.7703,0;-.0001,4.7703,0;4.1005,-.3948,0;-.6452,-3.3726,0;-1.5127,-1.8701,0;5.7147,-.2893,0;-.6481,-2.3726,0;.8674,6.273,0;-1.5158,-3.8752,0;-2.3833,-2.3727,0;-2.3892,-3.3778,0;.8674,4.2626,0;4.3456,.5763,0;.8674,-1.4976,0;2.0804,1.9435,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;3.0659,2.1133,0;1.7334,-1.9976,0;1.4406,2.712,0;1.8674,3.2626,0;-.1326,3.2626,0;5.348,.6415,0;-1.5128,-4.8752,0;-3.2478,-1.8701,0;-3.2552,-3.8778,0;.8674,3.2626,0;4.9799,-1.4289,0;2.1676,6.0261,0;-.4327,6.0261,0;2.1686,4.5216,0;-.4338,4.5216,0;3.6362,-.5803,0;-.2119,-3.622,0;-1.512,-1.3701,0;6.1992,-.413,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.3215,1.0249,0;4.09,1.6647,0;.4344,7.523,0;1.3004,7.523,0;3.2387,2.5825,0;-1.0791,-5.1239,0;-3.6816,-2.1188,0;-3.2552,-4.3778,0;
Duplicates	CHEMBL5190361_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190361_s0.sdf