CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199068_s0 (2542012)

Formula C₂₄H₂₄N₄O₇S

MW 512.54

InChIKey KMAUGEPOORLEGX-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.25

logP 3.1504

PSA 181.88

MR 139.488

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.36825

PM7_Total_Energy_ev -6259.73162

PM7_Electronic_Energy_ev -60208.82785

PM7_Dipole_Debye 6.04283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 423.2

PM7_COSMO_Volue_cubic_ang 572.02

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.7798125983775277

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

SMILES c1ccc(cc1)NC(=O)C2CN(CCN2C(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4ccc(cc4)N

Canonical_SMILES Nc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)Nc1ccccc1)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)27-10-11-28(24(33)15-12-20(29)22(31)21(30)13-15)19(14-27)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/f/h26H

InChI_3D 1S/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)27-10-11-28(24(33)15-12-20(29)22(31)21(30)13-15)19(14-27)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,22,21,10,11,23,12,13,14,18,24,15,16,17,20,19,27,28,26,25,33,34,35,30,29,31,32,36/E:(2,3)(4,5)(6,7)(8,9)(12,13)(20,21)(29,30)(34,35)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;s19s21s24;s22s23;s13;s14s20;d19;d20;;;s15;s16;s17;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s33;s34;s35;/rC:7.0655,.9342,0;6.4235,.1675,0;6.7281,1.8756,0;5.4339,.344,0;5.7385,2.0521,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.5127,2.8851,0;-.6452,4.3876,0;-.6481,3.3876,0;.8674,-4.508,0;5.0864,1.2872,0;-2.3833,3.3877,0;-1.5158,4.8902,0;-2.3892,4.3928,0;.8674,-2.4976,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.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;-3.2478,2.8851,0;-1.5128,5.8902,0;-3.2552,4.8928,0;.8674,-1.4976,0;7.5578,.8465,0;6.5943,-.3024,0;7.0507,2.2575,0;5.1129,-.0394,0;5.5697,2.5227,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.512,2.3851,0;-.2119,4.637,0;-.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;1.3004,-5.758,0;.4344,-5.758,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;

Duplicates CHEMBL5199068_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.sdf

Formula	C₂₄H₂₄N₄O₇S
MW	512.54
InChIKey	KMAUGEPOORLEGX-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.25
logP	3.1504
PSA	181.88
MR	139.488
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.36825
PM7_Total_Energy_ev	-6259.73162
PM7_Electronic_Energy_ev	-60208.82785
PM7_Dipole_Debye	6.04283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	423.2
PM7_COSMO_Volue_cubic_ang	572.02
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.7798125983775277
OPENEYE_Name	(2~{S},4~{R})-4-(4-aminophenyl)sulfonyl-~{N}-phenyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)C2CN(CCN2C(=O)c3cc(c(c(c3)O)O)O)S(=O)(=O)c4ccc(cc4)N
Canonical_SMILES	Nc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)Nc1ccccc1)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)27-10-11-28(24(33)15-12-20(29)22(31)21(30)13-15)19(14-27)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/f/h26H
InChI_3D	1S/C24H24N4O7S/c25-16-6-8-18(9-7-16)36(34,35)27-10-11-28(24(33)15-12-20(29)22(31)21(30)13-15)19(14-27)23(32)26-17-4-2-1-3-5-17/h1-9,12-13,19,29-31H,10-11,14,25H2,(H,26,32)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,22,21,10,11,23,12,13,14,18,24,15,16,17,20,19,27,28,26,25,33,34,35,30,29,31,32,36/E:(2,3)(4,5)(6,7)(8,9)(12,13)(20,21)(29,30)(34,35)/F:m/E:m/CRV:36.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10s11;s6d7;d4s5;s10;d11;d15s16;s8d9;s12;;;s21;;s20s23;s19s21s24;s22s23;s13;s14s20;d19;d20;;;s15;s16;s17;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s33;s34;s35;/rC:7.0655,.9342,0;6.4235,.1675,0;6.7281,1.8756,0;5.4339,.344,0;5.7385,2.0521,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.5127,2.8851,0;-.6452,4.3876,0;-.6481,3.3876,0;.8674,-4.508,0;5.0864,1.2872,0;-2.3833,3.3877,0;-1.5158,4.8902,0;-2.3892,4.3928,0;.8674,-2.4976,0;.8674,2.5126,0;3.4576,.6979,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.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;-3.2478,2.8851,0;-1.5128,5.8902,0;-3.2552,4.8928,0;.8674,-1.4976,0;7.5578,.8465,0;6.5943,-.3024,0;7.0507,2.2575,0;5.1129,-.0394,0;5.5697,2.5227,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-1.512,2.3851,0;-.2119,4.637,0;-.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;1.3004,-5.758,0;.4344,-5.758,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;
Duplicates	CHEMBL5199068_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199068_s0.sdf