CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12708 (10492)

Formula C₂₃H₃₁NO₇S

MW 465.56

InChIKey UQZVCDCIMBLVNR-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 3.2127

PSA 138.38

MR 121.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.66479

PM7_Total_Energy_ev -5673.27169

PM7_Electronic_Energy_ev -50516.53099

PM7_Dipole_Debye 6.28693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.058

PM7_COSMO_Area_square_ang 452.72

PM7_COSMO_Volue_cubic_ang 567.58

PM7_Electron_Affinity_ev 0.058

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 9.212

PM7_Global_Hardness_ev 4.606

PM7_Global_Softness_ev 0.21710811984368214

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.1515

PM7_Electrophilicity_ev 2.361365175857577

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4-phenoxy-but-1-enyl]-5-oxo-cyclopentyl]-~{N}-methylsulfonyl-hept-5-enamide

SMILES c1ccc(cc1)OCC(C=CC2C(C(=O)CC2O)CC=CCCCC(=O)NS(=O)(=O)C)O

Canonical_SMILES O=C(NS(=O)(=O)C)CCC/C=CC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](COc1ccccc1)O)O

InChI 1/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1

AuxInfo 1/1/N:17,11,19,1,2,3,10,21,4,5,18,20,9,8,13,22,23,6,14,15,7,16,12,24,30,25,29,26,27,28,31,32/E:(5,6)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;;w10;;s7;s7;s8s14;s13s15;;s10s14;s11;s12;s19s20;;s9s22;s12;d7;d12;;;s16;s23;s6s22;s17s24d27d28;s1;s2;s3;s4;s5;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.0637,7.6998,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-5.6484,4.0101,0;-6.6004,3.7041,0;-9.5645,6.39,0;-4.1106,8.0072,0;-5.0681,6.6982,0;-4.1136,6.3854,0;-3.5267,7.1954,0;-10.8355,8.7105,0;-5.4374,4.9876,0;-7.3415,4.3756,0;-8.8235,5.7186,0;-8.0825,5.0471,0;-.866,3.5104,0;-1.7321,4.0104,0;-9.3535,7.3675,0;-5.8707,8.2903,0;-10.5165,6.084,0;-10.766,7.298,0;-9.423,8.78,0;-2.223,8.3627,0;-2.2321,3.1444,0;0,3.0104,0;-10.0945,8.039,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-5.2779,3.6744,0;-6.7059,3.2154,0;-4.3126,8.4646,0;-3.6766,8.2555,0;-5.5652,6.7524,0;-4.3176,5.9289,0;-3.1554,6.8605,0;-10.4998,9.081,0;-11.1713,8.34,0;-11.2061,9.0462,0;-5.9261,5.0931,0;-4.9486,4.8821,0;-7.0057,4.7461,0;-7.6772,4.0051,0;-9.1592,5.3481,0;-8.4878,6.0891,0;-7.7467,5.4176,0;-8.4182,4.6766,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-8.8775,7.5205,0;-1.7479,8.2069,0;-2.7321,3.1444,0;

Duplicates DB12708

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.sdf

Formula	C₂₃H₃₁NO₇S
MW	465.56
InChIKey	UQZVCDCIMBLVNR-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	3.2127
PSA	138.38
MR	121.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.66479
PM7_Total_Energy_ev	-5673.27169
PM7_Electronic_Energy_ev	-50516.53099
PM7_Dipole_Debye	6.28693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.058
PM7_COSMO_Area_square_ang	452.72
PM7_COSMO_Volue_cubic_ang	567.58
PM7_Electron_Affinity_ev	0.058
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	9.212
PM7_Global_Hardness_ev	4.606
PM7_Global_Softness_ev	0.21710811984368214
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.1515
PM7_Electrophilicity_ev	2.361365175857577
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{R})-3-hydroxy-4-phenoxy-but-1-enyl]-5-oxo-cyclopentyl]-~{N}-methylsulfonyl-hept-5-enamide
SMILES	c1ccc(cc1)OCC(C=CC2C(C(=O)CC2O)CC=CCCCC(=O)NS(=O)(=O)C)O
Canonical_SMILES	O=C(NS(=O)(=O)C)CCC/C=CC[C@H]1C(=O)C[C@H]([C@@H]1/C=C/[C@H](COc1ccccc1)O)O
InChI	1/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
AuxInfo	1/1/N:17,11,19,1,2,3,10,21,4,5,18,20,9,8,13,22,23,6,14,15,7,16,12,24,30,25,29,26,27,28,31,32/E:(5,6)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;;w10;;s7;s7;s8s14;s13s15;;s10s14;s11;s12;s19s20;;s9s22;s12;d7;d12;;;s16;s23;s6s22;s17s24d27d28;s1;s2;s3;s4;s5;s8;s9;s10;s11;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.0637,7.6998,0;-2.5981,5.5104,0;-2.5981,4.5104,0;-5.6484,4.0101,0;-6.6004,3.7041,0;-9.5645,6.39,0;-4.1106,8.0072,0;-5.0681,6.6982,0;-4.1136,6.3854,0;-3.5267,7.1954,0;-10.8355,8.7105,0;-5.4374,4.9876,0;-7.3415,4.3756,0;-8.8235,5.7186,0;-8.0825,5.0471,0;-.866,3.5104,0;-1.7321,4.0104,0;-9.3535,7.3675,0;-5.8707,8.2903,0;-10.5165,6.084,0;-10.766,7.298,0;-9.423,8.78,0;-2.223,8.3627,0;-2.2321,3.1444,0;0,3.0104,0;-10.0945,8.039,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1651,5.7604,0;-3.0311,4.2604,0;-5.2779,3.6744,0;-6.7059,3.2154,0;-4.3126,8.4646,0;-3.6766,8.2555,0;-5.5652,6.7524,0;-4.3176,5.9289,0;-3.1554,6.8605,0;-10.4998,9.081,0;-11.1713,8.34,0;-11.2061,9.0462,0;-5.9261,5.0931,0;-4.9486,4.8821,0;-7.0057,4.7461,0;-7.6772,4.0051,0;-9.1592,5.3481,0;-8.4878,6.0891,0;-7.7467,5.4176,0;-8.4182,4.6766,0;-.616,3.9434,0;-1.116,3.0774,0;-1.4821,4.4434,0;-8.8775,7.5205,0;-1.7479,8.2069,0;-2.7321,3.1444,0;
Duplicates	DB12708
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12708.sdf