CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198284_s0 (2541198)

Formula C₃₂H₂₈N₄O₇S

MW 612.66

InChIKey PROCLCZZFLLLMZ-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.2

logP 4.52128

PSA 179.65

MR 168.503

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.96351

PM7_Total_Energy_ev -7295.37976

PM7_Electronic_Energy_ev -76413.40707

PM7_Dipole_Debye 3.83208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 524.97

PM7_COSMO_Volue_cubic_ang 697.04

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.347

PM7_Electronigativity_ev 5.347

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.6598065796210957

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

SMILES C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)NCc3ccc(cc3)c4ccccc4)C(=O)c5cc(c(c(c5)O)O)O

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)NCc1ccc(cc1)c1ccccc1)C(=O)c1cc(O)c(c(c1)O)O

InChI 1/C32H28N4O7S/c33-18-21-8-12-26(13-9-21)44(42,43)35-14-15-36(32(41)25-16-28(37)30(39)29(38)17-25)27(20-35)31(40)34-19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,16-17,27,37-39H,14-15,19-20H2,(H,34,40)/f/h34H

InChI_3D 1S/C32H28N4O7S/c33-18-21-8-12-26(13-9-21)44(42,43)35-14-15-36(32(41)25-16-28(37)30(39)29(38)17-25)27(20-35)31(40)34-19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,16-17,27,37-39H,14-15,19-20H2,(H,34,40)/t27-/m0/s1

AuxInfo 1/1/N:2,3,4,7,8,11,12,5,6,9,10,13,14,29,28,15,16,1,32,30,17,21,18,19,20,25,31,22,23,24,27,26,33,36,35,34,41,42,43,38,37,39,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(28,29)(37,38)(42,43)/F:m/E:m/CRV:44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d9;s10;d5;s6;;;s1s5d6;d7s8;s9d10s18;d15s16;s11d12;s15;d16;d22s23;s13d14;s20;;;s28;;s27s30;s21;t1;s26s28s31;s29s30;s27s32;d26;d27;;;s22;s23;s24;s25s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s32;s32;s36;s41;s42;s43;/rC:.8674,-5.508,0;11.0137,.2302,0;10.3716,-.5365,0;10.6762,1.1716,0;-.0001,-4.0105,0;1.7349,-4.0105,0;9.382,-.36,0;9.6866,1.348,0;7.408,-.008,0;7.7125,1.7001,0;6.4184,.1685,0;6.7229,1.8765,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.5127,2.8851,0;-.6452,4.3876,0;.8674,-4.508,0;9.0345,.5831,0;8.05,.7587,0;-.6481,3.3876,0;6.0708,1.1116,0;-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;5.0864,1.2872,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;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;11.5059,.1425,0;10.5424,-1.0064,0;10.9989,1.5535,0;-.4328,-4.2611,0;2.1675,-4.2611,0;9.061,-.7434,0;9.5179,1.8187,0;7.5787,-.4779,0;8.0352,2.082,0;6.0974,-.2149,0;6.5542,2.3472,0;-.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;4.9986,.7949,0;5.1741,1.7794,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;

Duplicates CHEMBL5198284_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.sdf

Formula	C₃₂H₂₈N₄O₇S
MW	612.66
InChIKey	PROCLCZZFLLLMZ-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.2
logP	4.52128
PSA	179.65
MR	168.503
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.96351
PM7_Total_Energy_ev	-7295.37976
PM7_Electronic_Energy_ev	-76413.40707
PM7_Dipole_Debye	3.83208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	524.97
PM7_COSMO_Volue_cubic_ang	697.04
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.347
PM7_Electronigativity_ev	5.347
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.6598065796210957
OPENEYE_Name	(2~{S},4~{R})-4-(4-cyanophenyl)sulfonyl-~{N}-[(4-phenylphenyl)methyl]-1-(3,4,5-trihydroxybenzoyl)piperazine-2-carboxamide
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)N2CCN(C(C2)C(=O)NCc3ccc(cc3)c4ccccc4)C(=O)c5cc(c(c(c5)O)O)O
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)N1CCN([C@@H](C1)C(=O)NCc1ccc(cc1)c1ccccc1)C(=O)c1cc(O)c(c(c1)O)O
InChI	1/C32H28N4O7S/c33-18-21-8-12-26(13-9-21)44(42,43)35-14-15-36(32(41)25-16-28(37)30(39)29(38)17-25)27(20-35)31(40)34-19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,16-17,27,37-39H,14-15,19-20H2,(H,34,40)/f/h34H
InChI_3D	1S/C32H28N4O7S/c33-18-21-8-12-26(13-9-21)44(42,43)35-14-15-36(32(41)25-16-28(37)30(39)29(38)17-25)27(20-35)31(40)34-19-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,16-17,27,37-39H,14-15,19-20H2,(H,34,40)/t27-/m0/s1
AuxInfo	1/1/N:2,3,4,7,8,11,12,5,6,9,10,13,14,29,28,15,16,1,32,30,17,21,18,19,20,25,31,22,23,24,27,26,33,36,35,34,41,42,43,38,37,39,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(28,29)(37,38)(42,43)/F:m/E:m/CRV:44.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;;;d9;s10;d5;s6;;;s1s5d6;d7s8;s9d10s18;d15s16;s11d12;s15;d16;d22s23;s13d14;s20;;;s28;;s27s30;s21;t1;s26s28s31;s29s30;s27s32;d26;d27;;;s22;s23;s24;s25s35d39d40;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s30;s31;s32;s32;s36;s41;s42;s43;/rC:.8674,-5.508,0;11.0137,.2302,0;10.3716,-.5365,0;10.6762,1.1716,0;-.0001,-4.0105,0;1.7349,-4.0105,0;9.382,-.36,0;9.6866,1.348,0;7.408,-.008,0;7.7125,1.7001,0;6.4184,.1685,0;6.7229,1.8765,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-1.5127,2.8851,0;-.6452,4.3876,0;.8674,-4.508,0;9.0345,.5831,0;8.05,.7587,0;-.6481,3.3876,0;6.0708,1.1116,0;-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;5.0864,1.2872,0;.8674,-6.508,0;.8674,1.5126,0;.8674,-.4976,0;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;11.5059,.1425,0;10.5424,-1.0064,0;10.9989,1.5535,0;-.4328,-4.2611,0;2.1675,-4.2611,0;9.061,-.7434,0;9.5179,1.8187,0;7.5787,-.4779,0;8.0352,2.082,0;6.0974,-.2149,0;6.5542,2.3472,0;-.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;4.9986,.7949,0;5.1741,1.7794,0;3.9318,1.9329,0;-3.2463,2.3851,0;-1.9451,6.1415,0;-3.6882,4.6428,0;
Duplicates	CHEMBL5198284_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198284_s0.sdf