CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187382_s0 (2529289)

Formula C₂₆H₂₄N₄O₇S

MW 536.56

InChIKey RVVNHTMVNCVGEM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP 2.80998

PSA 170.86

MR 144.7

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.00403

PM7_Total_Energy_ev -6504.15715

PM7_Electronic_Energy_ev -64817.20356

PM7_Dipole_Debye 4.43034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.286

PM7_LUMO_Energy_ev -1.359

PM7_COSMO_Area_square_ang 434.87

PM7_COSMO_Volue_cubic_ang 602.64

PM7_Electron_Affinity_ev 1.359

PM7_Ionization_Energy_ev 9.286

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.3225

PM7_Electronigativity_ev 5.3225

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.573736123375804

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

SMILES C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)N(c3ccccc3)C)C(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)N(c1ccccc1)C)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C26H24N4O7S/c1-28(19-5-3-2-4-6-19)26(35)21-16-29(38(36,37)20-9-7-17(15-27)8-10-20)11-12-30(21)25(34)18-13-22(31)24(33)23(32)14-18/h2-10,13-14,21,31-33H,11-12,16H2,1H3

InChI_3D 1S/C26H24N4O7S/c1-28(19-5-3-2-4-6-19)26(35)21-16-29(38(36,37)20-9-7-17(15-27)8-10-20)11-12-30(21)25(34)18-13-22(31)24(33)23(32)14-18/h2-10,13-14,21,31-33H,11-12,16H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:26,2,3,4,7,8,5,6,9,10,23,22,11,12,1,24,13,14,15,19,25,16,17,18,20,21,27,30,29,28,35,36,37,31,32,33,34,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(22,23)(31,32)(36,37)/CRV:38.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d11s12;d7s8;s11;d12;d16s17;s9d10;s14;;;s22;;s21s24;;t1;s20s22s25;s23s24;s15s21s26;d20;d21;;;s16;s17;s18;s19s29d33d34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s35;s36;s37;/rC:.8674,-5.508,0;4.3656,5.642,0;5.0077,4.8753,0;3.3797,5.475,0;-.0001,-4.0105,0;1.7349,-4.0105,0;4.6603,3.932,0;3.0322,4.5317,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.0043,4.7626,0;-.8632,3.2601,0;.8674,-4.508,0;.0014,3.7626,0;3.6708,3.7555,0;-.8663,5.2652,0;-1.7338,3.7627,0;-1.7397,4.7678,0;.8674,-2.4976,0;.8674,3.2626,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.7334,3.7626,0;1.4406,2.712,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-.8633,6.2652,0;-2.5983,3.2601,0;-2.6057,5.2678,0;.8674,-1.4976,0;4.5385,6.1111,0;5.5003,4.9609,0;3.0603,5.8597,0;-.4328,-4.2611,0;2.1675,-4.2611,0;4.9813,3.5487,0;2.5392,4.4482,0;-.4338,-2.7566,0;2.1686,-2.7566,0;.4377,5.012,0;-.8625,2.7601,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.09,1.6647,0;3.3215,1.0249,0;4.0257,.9605,0;-.4296,6.5139,0;-3.032,3.5088,0;-2.6057,5.7678,0;

Duplicates CHEMBL5187382_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.sdf

Formula	C₂₆H₂₄N₄O₇S
MW	536.56
InChIKey	RVVNHTMVNCVGEM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	2.80998
PSA	170.86
MR	144.7
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.00403
PM7_Total_Energy_ev	-6504.15715
PM7_Electronic_Energy_ev	-64817.20356
PM7_Dipole_Debye	4.43034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.286
PM7_LUMO_Energy_ev	-1.359
PM7_COSMO_Area_square_ang	434.87
PM7_COSMO_Volue_cubic_ang	602.64
PM7_Electron_Affinity_ev	1.359
PM7_Ionization_Energy_ev	9.286
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.3225
PM7_Electronigativity_ev	5.3225
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.573736123375804
OPENEYE_Name	(2~{S},4~{R})-4-(4-cyanophenyl)sulfonyl-~{N}-methyl-~{N}-phenyl-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)N(c3ccccc3)C)C(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)N(c1ccccc1)C)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C26H24N4O7S/c1-28(19-5-3-2-4-6-19)26(35)21-16-29(38(36,37)20-9-7-17(15-27)8-10-20)11-12-30(21)25(34)18-13-22(31)24(33)23(32)14-18/h2-10,13-14,21,31-33H,11-12,16H2,1H3
InChI_3D	1S/C26H24N4O7S/c1-28(19-5-3-2-4-6-19)26(35)21-16-29(38(36,37)20-9-7-17(15-27)8-10-20)11-12-30(21)25(34)18-13-22(31)24(33)23(32)14-18/h2-10,13-14,21,31-33H,11-12,16H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:26,2,3,4,7,8,5,6,9,10,23,22,11,12,1,24,13,14,15,19,25,16,17,18,20,21,27,30,29,28,35,36,37,31,32,33,34,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(22,23)(31,32)(36,37)/CRV:38.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;;s1s5d6;d11s12;d7s8;s11;d12;d16s17;s9d10;s14;;;s22;;s21s24;;t1;s20s22s25;s23s24;s15s21s26;d20;d21;;;s16;s17;s18;s19s29d33d34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s35;s36;s37;/rC:.8674,-5.508,0;4.3656,5.642,0;5.0077,4.8753,0;3.3797,5.475,0;-.0001,-4.0105,0;1.7349,-4.0105,0;4.6603,3.932,0;3.0322,4.5317,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.0043,4.7626,0;-.8632,3.2601,0;.8674,-4.508,0;.0014,3.7626,0;3.6708,3.7555,0;-.8663,5.2652,0;-1.7338,3.7627,0;-1.7397,4.7678,0;.8674,-2.4976,0;.8674,3.2626,0;2.0804,1.9435,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;3.7057,1.3448,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;3.0659,2.1133,0;1.7334,3.7626,0;1.4406,2.712,0;-.1326,-1.4976,0;1.8674,-1.4976,0;-.8633,6.2652,0;-2.5983,3.2601,0;-2.6057,5.2678,0;.8674,-1.4976,0;4.5385,6.1111,0;5.5003,4.9609,0;3.0603,5.8597,0;-.4328,-4.2611,0;2.1675,-4.2611,0;4.9813,3.5487,0;2.5392,4.4482,0;-.4338,-2.7566,0;2.1686,-2.7566,0;.4377,5.012,0;-.8625,2.7601,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;4.09,1.6647,0;3.3215,1.0249,0;4.0257,.9605,0;-.4296,6.5139,0;-3.032,3.5088,0;-2.6057,5.7678,0;
Duplicates	CHEMBL5187382_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187382_s0.sdf