CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185831_s0 (2527635)

Formula C₂₃H₂₄N₄O₈S

MW 516.52

InChIKey RBSXWZYRKATMTP-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 -226.90855

PM7_Total_Energy_ev -6431.50742

PM7_Electronic_Energy_ev -61203.08922

PM7_Dipole_Debye 7.52075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 427.24

PM7_COSMO_Volue_cubic_ang 570.13

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 2.711709590078025

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

SMILES c1cc(oc1)CNC(=O)C2CN(CCN2C(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4ccc(cc4)N

Canonical_SMILES O=C([C@@H]1CN(CCN1C(=O)c1cc(O)c(c(c1)O)O)S(=O)(=O)c1ccc(cc1)N)NCc1ccco1

InChI 1/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)26-7-8-27(23(32)14-10-19(28)21(30)20(29)11-14)18(13-26)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)26-7-8-27(23(32)14-10-19(28)21(30)20(29)11-14)18(13-26)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-/m0/s1

AuxInfo 1/1/N:1,6,2,3,4,5,20,19,9,7,8,23,21,10,11,16,15,22,12,13,14,18,17,26,27,25,24,33,34,35,29,28,30,31,32,36/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;s17s19s22;s20s21;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:7.6774,1.3346,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;6.7933,1.8052,0;-.6452,4.3876,0;-1.5127,2.8851,0;7.5006,.3504,0;-.6481,3.3876,0;.8674,-4.508,0;-1.5158,4.8902,0;-2.3833,3.3877,0;-2.3892,4.3928,0;.8674,-2.4976,0;6.0708,1.1116,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;5.0864,1.2872,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;4.1019,1.4627,0;1.7334,3.0126,0;3.7978,-.2425,0;-.1326,-1.4976,0;1.8674,-1.4976,0;6.5104,.2083,0;-1.5128,5.8902,0;-3.2478,2.8851,0;-3.2552,4.8928,0;.8674,-1.4976,0;8.1272,1.553,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.7246,2.3005,0;-.2119,4.637,0;-1.512,2.3851,0;7.8479,-.0093,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;4.9986,.7949,0;5.1741,1.7794,0;1.3004,-5.758,0;.4344,-5.758,0;3.9318,1.9329,0;-1.0791,6.1389,0;-3.6816,3.1338,0;-3.2552,5.3928,0;

Duplicates CHEMBL5185831_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.sdf

Formula	C₂₃H₂₄N₄O₈S
MW	516.52
InChIKey	RBSXWZYRKATMTP-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	-226.90855
PM7_Total_Energy_ev	-6431.50742
PM7_Electronic_Energy_ev	-61203.08922
PM7_Dipole_Debye	7.52075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	427.24
PM7_COSMO_Volue_cubic_ang	570.13
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	2.711709590078025
OPENEYE_Name	(2~{S},4~{R})-4-(4-aminophenyl)sulfonyl-~{N}-(2-furylmethyl)-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1cc(oc1)CNC(=O)C2CN(CCN2C(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4ccc(cc4)N
Canonical_SMILES	O=C([C@@H]1CN(CCN1C(=O)c1cc(O)c(c(c1)O)O)S(=O)(=O)c1ccc(cc1)N)NCc1ccco1
InChI	1/C23H24N4O8S/c24-15-3-5-17(6-4-15)36(33,34)26-7-8-27(23(32)14-10-19(28)21(30)20(29)11-14)18(13-26)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)26-7-8-27(23(32)14-10-19(28)21(30)20(29)11-14)18(13-26)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-/m0/s1
AuxInfo	1/1/N:1,6,2,3,4,5,20,19,9,7,8,23,21,10,11,16,15,22,12,13,14,18,17,26,27,25,24,33,34,35,29,28,30,31,32,36/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;s17s19s22;s20s21;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:7.6774,1.3346,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;6.7933,1.8052,0;-.6452,4.3876,0;-1.5127,2.8851,0;7.5006,.3504,0;-.6481,3.3876,0;.8674,-4.508,0;-1.5158,4.8902,0;-2.3833,3.3877,0;-2.3892,4.3928,0;.8674,-2.4976,0;6.0708,1.1116,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;5.0864,1.2872,0;.8674,1.5126,0;.8674,-.4976,0;.8674,-5.508,0;4.1019,1.4627,0;1.7334,3.0126,0;3.7978,-.2425,0;-.1326,-1.4976,0;1.8674,-1.4976,0;6.5104,.2083,0;-1.5128,5.8902,0;-3.2478,2.8851,0;-3.2552,4.8928,0;.8674,-1.4976,0;8.1272,1.553,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;6.7246,2.3005,0;-.2119,4.637,0;-1.512,2.3851,0;7.8479,-.0093,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;4.9986,.7949,0;5.1741,1.7794,0;1.3004,-5.758,0;.4344,-5.758,0;3.9318,1.9329,0;-1.0791,6.1389,0;-3.6816,3.1338,0;-3.2552,5.3928,0;
Duplicates	CHEMBL5185831_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185831_s0.sdf