CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100372_t0 (395)

Formula C₂₈H₂₈N₄O₄S

MW 516.61

InChIKey OCQSLVRRSSLDCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 5.5526

PSA 128.47

MR 152.173

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.82636

PM7_Total_Energy_ev -5916.18652

PM7_Electronic_Energy_ev -52565.77314

PM7_Dipole_Debye 5.22605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -1.442

PM7_COSMO_Area_square_ang 518.74

PM7_COSMO_Volue_cubic_ang 615.81

PM7_Electron_Affinity_ev 1.442

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -5.2225

PM7_Electronigativity_ev 5.2225

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 3.6072617709297714

OPENEYE_Name (~{E})-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1ccc(c(c1)C(C)C)Sc2ccc(cc2[N+](=O)[O-])C=CC(=O)N3CCN(CC3)C(=O)c4ccncc4

Canonical_SMILES O=C(N1CCN(CC1)C(=O)c1ccncc1)/C=C/c1ccc(c(c1)[N](=O)O)Sc1ccccc1C(C)C

InChI 1/C28H28N4O4S/c1-20(2)23-5-3-4-6-25(23)37-26-9-7-21(19-24(26)32(35)36)8-10-27(33)30-15-17-31(18-16-30)28(34)22-11-13-29-14-12-22/h3-14,19-20H,15-18H2,1-2H3

InChI_3D 1S/C28H29N4O4S/c1-20(2)23-5-3-4-6-25(23)37-26-9-7-21(19-24(26)32(35)36)8-10-27(33)30-15-17-31(18-16-30)28(34)22-11-13-29-14-12-22/h3-14,19-20H,15-18H2,1-2H3,(H,35,36)/b10-8+

AuxInfo 1/0/N:26,27,1,2,4,5,3,18,6,19,7,8,10,11,24,25,22,23,9,28,12,13,14,15,16,17,21,20,29,31,30,32,35,34,33,36,37/E:(1,2)(11,12)(13,14)(15,16)(17,18)(35,36)/CRV:32.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;d7;s8;s3d9;s7d8;d4;s9;d5s14;s6d15;s12;w18;s13;s19;;;s22;s23;;;s14s26s27;s10d11;s20s22s23;s21s24s25;s15;s32;d20;d21;d32;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:11.9347,-3.6301,0;11.0701,-4.1326,0;6.9356,-3.7576,0;11.9376,-2.6301,0;10.1996,-3.63,0;7.8061,-3.255,0;-.8675,.4975,0;.8675,.4975,0;6.0681,-2.2551,0;-.8675,1.5027,0;.8675,1.5027,0;6.071,-3.2551,0;;11.0671,-2.1275,0;6.9386,-1.7525,0;10.1936,-2.6249,0;7.8121,-2.2499,0;5.205,-3.7551,0;4.339,-3.2551,0;0,-1.75,0;3.4729,-3.7551,0;.8633,-3.25,0;1.7307,-1.7476,0;1.7337,-3.7525,0;2.6011,-2.2502,0;10.0722,-.3745,0;12.0722,-.3804,0;11.0722,-.3775,0;0,2.0104,0;.866,-2.25,0;2.6069,-3.2551,0;6.9357,-.7525,0;7.8002,-.2499,0;-.866,-2.25,0;3.4729,-4.7551,0;6.0682,-.255,0;8.6781,-1.7499,0;12.3677,-3.8801,0;11.0708,-4.6326,0;6.9349,-4.2576,0;12.371,-2.3807,0;9.7673,-3.8813,0;8.2384,-3.5063,0;-1.3001,.2469,0;1.3001,.2469,0;5.6347,-2.0057,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.205,-4.2551,0;4.339,-2.7551,0;.371,-3.1623,0;.6918,-3.7197,0;2.0517,-1.3643,0;1.4086,-1.3652,0;1.4116,-4.1349,0;2.0536,-4.1368,0;3.0938,-2.3351,0;2.7712,-1.78,0;10.0708,-.8745,0;10.0737,.1255,0;9.5722,-.3731,0;12.0737,.1196,0;12.0708,-.8804,0;12.5722,-.3819,0;11.0737,.1225,0;

Duplicates CHEMBL100372_t0;CHEMBL100372_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.sdf

Formula	C₂₈H₂₈N₄O₄S
MW	516.61
InChIKey	OCQSLVRRSSLDCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	5.5526
PSA	128.47
MR	152.173
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.82636
PM7_Total_Energy_ev	-5916.18652
PM7_Electronic_Energy_ev	-52565.77314
PM7_Dipole_Debye	5.22605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-1.442
PM7_COSMO_Area_square_ang	518.74
PM7_COSMO_Volue_cubic_ang	615.81
PM7_Electron_Affinity_ev	1.442
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-5.2225
PM7_Electronigativity_ev	5.2225
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	3.6072617709297714
OPENEYE_Name	(~{E})-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1ccc(c(c1)C(C)C)Sc2ccc(cc2[N+](=O)[O-])C=CC(=O)N3CCN(CC3)C(=O)c4ccncc4
Canonical_SMILES	O=C(N1CCN(CC1)C(=O)c1ccncc1)/C=C/c1ccc(c(c1)[N](=O)O)Sc1ccccc1C(C)C
InChI	1/C28H28N4O4S/c1-20(2)23-5-3-4-6-25(23)37-26-9-7-21(19-24(26)32(35)36)8-10-27(33)30-15-17-31(18-16-30)28(34)22-11-13-29-14-12-22/h3-14,19-20H,15-18H2,1-2H3
InChI_3D	1S/C28H29N4O4S/c1-20(2)23-5-3-4-6-25(23)37-26-9-7-21(19-24(26)32(35)36)8-10-27(33)30-15-17-31(18-16-30)28(34)22-11-13-29-14-12-22/h3-14,19-20H,15-18H2,1-2H3,(H,35,36)/b10-8+
AuxInfo	1/0/N:26,27,1,2,4,5,3,18,6,19,7,8,10,11,24,25,22,23,9,28,12,13,14,15,16,17,21,20,29,31,30,32,35,34,33,36,37/E:(1,2)(11,12)(13,14)(15,16)(17,18)(35,36)/CRV:32.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;d7;s8;s3d9;s7d8;d4;s9;d5s14;s6d15;s12;w18;s13;s19;;;s22;s23;;;s14s26s27;s10d11;s20s22s23;s21s24s25;s15;s32;d20;d21;d32;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:11.9347,-3.6301,0;11.0701,-4.1326,0;6.9356,-3.7576,0;11.9376,-2.6301,0;10.1996,-3.63,0;7.8061,-3.255,0;-.8675,.4975,0;.8675,.4975,0;6.0681,-2.2551,0;-.8675,1.5027,0;.8675,1.5027,0;6.071,-3.2551,0;;11.0671,-2.1275,0;6.9386,-1.7525,0;10.1936,-2.6249,0;7.8121,-2.2499,0;5.205,-3.7551,0;4.339,-3.2551,0;0,-1.75,0;3.4729,-3.7551,0;.8633,-3.25,0;1.7307,-1.7476,0;1.7337,-3.7525,0;2.6011,-2.2502,0;10.0722,-.3745,0;12.0722,-.3804,0;11.0722,-.3775,0;0,2.0104,0;.866,-2.25,0;2.6069,-3.2551,0;6.9357,-.7525,0;7.8002,-.2499,0;-.866,-2.25,0;3.4729,-4.7551,0;6.0682,-.255,0;8.6781,-1.7499,0;12.3677,-3.8801,0;11.0708,-4.6326,0;6.9349,-4.2576,0;12.371,-2.3807,0;9.7673,-3.8813,0;8.2384,-3.5063,0;-1.3001,.2469,0;1.3001,.2469,0;5.6347,-2.0057,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.205,-4.2551,0;4.339,-2.7551,0;.371,-3.1623,0;.6918,-3.7197,0;2.0517,-1.3643,0;1.4086,-1.3652,0;1.4116,-4.1349,0;2.0536,-4.1368,0;3.0938,-2.3351,0;2.7712,-1.78,0;10.0708,-.8745,0;10.0737,.1255,0;9.5722,-.3731,0;12.0737,.1196,0;12.0708,-.8804,0;12.5722,-.3819,0;11.0737,.1225,0;
Duplicates	CHEMBL100372_t0;CHEMBL100372_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100372_t0.sdf