CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197997_s0_t0 (2540900)

Formula C₂₈H₂₅ClN₂O₁₀

MW 584.97

InChIKey HSDDVWZWJRKMCC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.84

logP 3.6244

PSA 206.21

MR 148.444

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.28564

PM7_Total_Energy_ev -7365.80325

PM7_Electronic_Energy_ev -72070.73956

PM7_Dipole_Debye 1.9298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 482.66

PM7_COSMO_Volue_cubic_ang 652.87

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.3973909345794393

OPENEYE_Name [(1~{R},2~{S},3~{S},5~{S})-5-[[4-(4-chloro-2-nitro-phenyl)phenyl]carbamoyl]-2,3,5-trihydroxy-cyclohexyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1c2ccc(cc2[N+](=O)[O-])Cl)NC(=O)C3(CC(C(C(C3)OC(=O)C=Cc4ccc(c(c4)O)O)O)O)O

Canonical_SMILES O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@@H]1O)O)C(=O)Nc1ccc(cc1)c1ccc(cc1[N](=O)O)Cl)/C=C/c1ccc(c(c1)O)O

InChI 1/C28H25ClN2O10/c29-17-5-8-19(20(12-17)31(39)40)16-3-6-18(7-4-16)30-27(37)28(38)13-23(34)26(36)24(14-28)41-25(35)10-2-15-1-9-21(32)22(33)11-15/h1-12,23-24,26,32-34,36,38H,13-14H2,(H,30,37)/f/h30H

InChI_3D 1S/C28H26ClN2O10/c29-17-5-8-19(20(12-17)31(39)40)16-3-6-18(7-4-16)30-27(37)28(38)13-23(34)26(36)24(14-28)41-25(35)10-2-15-1-9-21(32)22(33)11-15/h1-12,23-24,26,32-34,36,38H,13-14H2,(H,30,37)(H,39,40)/b10-2+/t23-,24+,26-,28-/m0/s1

AuxInfo 1/1/N:4,19,1,2,8,5,6,3,7,20,9,10,23,24,13,11,18,14,12,15,16,17,25,26,21,27,22,28,41,29,30,35,36,37,32,38,33,39,31,34,40/E:(3,4)(6,7)(39,40)/F:m/E:m/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;s1d2;s3s11;s4d9;s5d6;s10d12;s7;s9d16;s8d10;s13;w19;s20;;;;s23;s24;s25s26;s22s23s24;s14s22;s15;s30;d21;d22;d30;s16;s17;s25;s27;s28;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s24;s24;s25;s26;s27;s29;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.2475,0;-7.867,3.5,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5124,2.7361,0;.8675,-3.2527,0;-6.5384,2.384,0;-.8675,-3.2527,0;;0,-1.75,0;-6.8818,3.3288,0;0,2.0104,0;-.8675,-2.2475,0;-8.169,1.7914,0;-7.1803,1.6105,0;0,-3.7604,0;-6.2397,4.0954,0;-5.2548,3.9228,0;-4.6127,4.6895,0;-.866,3.5104,0;-.5297,6.2076,0;-1.8566,5.0898,0;-1.1773,6.9764,0;-2.5042,5.8585,0;-2.1613,6.7979,0;-.866,5.2604,0;0,3.0104,0;-1.7328,-1.7462,0;-2.5995,-2.245,0;-4.9557,5.6288,0;-1.7321,3.0104,0;-1.7313,-.7462,0;-8.8144,1.0275,0;-6.8387,.6707,0;-1.7823,8.6185,0;-3.885,7.1001,0;.8586,4.9633,0;-3.6278,4.5168,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.9969,0;-8.0378,3.9699,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0046,2.8239,0;1.3012,-3.5014,0;-6.0458,2.2984,0;-1.3012,-3.5014,0;-6.4112,4.5651,0;-5.0833,3.4531,0;-.2098,6.5919,0;-.0952,5.9602,0;-1.6865,4.6196,0;-2.2896,4.8398,0;-.7451,7.2276,0;-2.9372,6.1085,0;-2.1628,7.2979,0;.433,3.2604,0;-9.3065,1.116,0;-7.1603,.2878,0;-1.4624,9.0027,0;-4.0565,7.5697,0;1.1785,5.3476,0;

Duplicates CHEMBL5197997_s0_t0;CHEMBL5197997_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.sdf

Formula	C₂₈H₂₅ClN₂O₁₀
MW	584.97
InChIKey	HSDDVWZWJRKMCC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.84
logP	3.6244
PSA	206.21
MR	148.444
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.28564
PM7_Total_Energy_ev	-7365.80325
PM7_Electronic_Energy_ev	-72070.73956
PM7_Dipole_Debye	1.9298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	482.66
PM7_COSMO_Volue_cubic_ang	652.87
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.3973909345794393
OPENEYE_Name	[(1~{R},2~{S},3~{S},5~{S})-5-[[4-(4-chloro-2-nitro-phenyl)phenyl]carbamoyl]-2,3,5-trihydroxy-cyclohexyl] (~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1c2ccc(cc2[N+](=O)[O-])Cl)NC(=O)C3(CC(C(C(C3)OC(=O)C=Cc4ccc(c(c4)O)O)O)O)O
Canonical_SMILES	O=C(O[C@@H]1C[C@@](O)(C[C@@H]([C@@H]1O)O)C(=O)Nc1ccc(cc1)c1ccc(cc1[N](=O)O)Cl)/C=C/c1ccc(c(c1)O)O
InChI	1/C28H25ClN2O10/c29-17-5-8-19(20(12-17)31(39)40)16-3-6-18(7-4-16)30-27(37)28(38)13-23(34)26(36)24(14-28)41-25(35)10-2-15-1-9-21(32)22(33)11-15/h1-12,23-24,26,32-34,36,38H,13-14H2,(H,30,37)/f/h30H
InChI_3D	1S/C28H26ClN2O10/c29-17-5-8-19(20(12-17)31(39)40)16-3-6-18(7-4-16)30-27(37)28(38)13-23(34)26(36)24(14-28)41-25(35)10-2-15-1-9-21(32)22(33)11-15/h1-12,23-24,26,32-34,36,38H,13-14H2,(H,30,37)(H,39,40)/b10-2+/t23-,24+,26-,28-/m0/s1
AuxInfo	1/1/N:4,19,1,2,8,5,6,3,7,20,9,10,23,24,13,11,18,14,12,15,16,17,25,26,21,27,22,28,41,29,30,35,36,37,32,38,33,39,31,34,40/E:(3,4)(6,7)(39,40)/F:m/E:m/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d4;d3;;;s1d2;s3s11;s4d9;s5d6;s10d12;s7;s9d16;s8d10;s13;w19;s20;;;;s23;s24;s25s26;s22s23s24;s14s22;s15;s30;d21;d22;d30;s16;s17;s25;s27;s28;s21s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s23;s23;s24;s24;s25;s26;s27;s29;s35;s36;s37;s38;s39;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.2475,0;-7.867,3.5,0;-.8675,1.5027,0;.8675,1.5027,0;-8.5124,2.7361,0;.8675,-3.2527,0;-6.5384,2.384,0;-.8675,-3.2527,0;;0,-1.75,0;-6.8818,3.3288,0;0,2.0104,0;-.8675,-2.2475,0;-8.169,1.7914,0;-7.1803,1.6105,0;0,-3.7604,0;-6.2397,4.0954,0;-5.2548,3.9228,0;-4.6127,4.6895,0;-.866,3.5104,0;-.5297,6.2076,0;-1.8566,5.0898,0;-1.1773,6.9764,0;-2.5042,5.8585,0;-2.1613,6.7979,0;-.866,5.2604,0;0,3.0104,0;-1.7328,-1.7462,0;-2.5995,-2.245,0;-4.9557,5.6288,0;-1.7321,3.0104,0;-1.7313,-.7462,0;-8.8144,1.0275,0;-6.8387,.6707,0;-1.7823,8.6185,0;-3.885,7.1001,0;.8586,4.9633,0;-3.6278,4.5168,0;0,-4.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.9969,0;-8.0378,3.9699,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0046,2.8239,0;1.3012,-3.5014,0;-6.0458,2.2984,0;-1.3012,-3.5014,0;-6.4112,4.5651,0;-5.0833,3.4531,0;-.2098,6.5919,0;-.0952,5.9602,0;-1.6865,4.6196,0;-2.2896,4.8398,0;-.7451,7.2276,0;-2.9372,6.1085,0;-2.1628,7.2979,0;.433,3.2604,0;-9.3065,1.116,0;-7.1603,.2878,0;-1.4624,9.0027,0;-4.0565,7.5697,0;1.1785,5.3476,0;
Duplicates	CHEMBL5197997_s0_t0;CHEMBL5197997_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197997_s0_t0.sdf