CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09534 (9014)

Formula C₂₈H₃₄O₈S₂

MW 562.69

InChIKey HEAHZSUCFKFERC-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.98

logP 6.4012

PSA 159.64

MR 145.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.97974

PM7_Total_Energy_ev -6613.59246

PM7_Electronic_Energy_ev -63163.89574

PM7_Dipole_Debye 5.29002

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.578

PM7_LUMO_Energy_ev -0.81

PM7_COSMO_Area_square_ang 503.03

PM7_COSMO_Volue_cubic_ang 649.67

PM7_Electron_Affinity_ev 0.81

PM7_Ionization_Energy_ev 9.578

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.0768289233576644

OPENEYE_Name [(1~{R},3~{E},4~{R})-3-[[4-[(~{E})-[(1~{R},4~{R})-7,7-dimethyl-3-oxo-4-(sulfomethyl)norbornan-2-ylidene]methyl]phenyl]methylene]-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid

SMILES c1cc(ccc1C=C2C(=O)C3(CCC2C3(C)C)CS(=O)(=O)O)C=C4C(=O)C5(CCC4C5(C)C)CS(=O)(=O)O

Canonical_SMILES O=C1/C(=C/c2ccc(cc2)/C=C/2[C@@H]3CC[C@](C2=O)(C3(C)C)CS(=O)(=O)O)/[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C

InChI 1/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/f/h31,34H

InChI_3D 1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13+,20-14+/t21-,22-,27-,28-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,3,2,4,13,14,15,16,11,12,27,28,5,6,7,8,17,18,9,10,21,22,19,20,29,30,31,32,35,33,34,36,37,38/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34,35,36)(37,38)/gE:(1,2)/F:23,24,25,26,1,3,2,4,13,14,15,16,11,12,27,28,5,6,7,8,17,18,9,10,21,22,19,20,29,30,35,31,32,36,33,34,37,38/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,34)(32,33,35,36)(37,38)/CRV:37.6,38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;s5w7;s6w8;;;s13;s14;s7s13;s8s14;s9s15;s10s16;s17s19;s18s20;s21;s21;s22;s22;s19;s20;d9;d10;;;;;;;s27d31d32s35;s28d33d34s36;s1;s2;s3;s4;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s35;s36;/rC:2.3883,-2.3672,0;2.3905,-3.3724,0;.6533,-2.3711,0;.6555,-3.3763,0;1.5197,-1.8717,0;1.5241,-3.8821,0;;3.0438,-5.7537,0;0,1.018,0;3.0438,-6.7717,0;1.5175,-.8717,0;1.5263,-4.8821,0;-1.7572,0,0;4.801,-5.7537,0;-1.7572,1.018,0;4.801,-6.7717,0;-.8638,-.5038,0;3.9076,-5.2499,0;-.8786,1.5322,0;3.9224,-7.2859,0;-.4473,.4988,0;3.4911,-6.2525,0;.3452,1.1087,0;.9413,-.5662,0;2.1042,-7.3199,0;2.6976,-5.6439,0;-.8786,2.5322,0;3.9224,-8.2859,0;.8675,1.5154,0;2.1763,-7.2692,0;-1.8786,3.5322,0;.1214,3.5322,0;4.9224,-9.2859,0;2.9224,-9.2859,0;-.8786,4.5322,0;3.9224,-10.2859,0;-.8786,3.5322,0;3.9224,-9.2859,0;2.8204,-2.1157,0;2.8248,-3.6202,0;.2201,-2.1214,0;.2223,-3.6259,0;1.9499,-.6207,0;1.0938,-5.133,0;-1.925,-.471,0;-2.2499,.0852,0;4.9688,-5.2827,0;5.2937,-5.8389,0;-2.2494,.9302,0;-1.9301,1.4872,0;5.2932,-6.6839,0;4.9738,-7.2409,0;-.8602,-1.0038,0;3.9039,-4.7499,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;2.4092,-7.7161,0;1.7993,-6.9236,0;1.708,-7.6248,0;2.3933,-6.0407,0;2.3008,-5.3396,0;3.0019,-5.2472,0;-1.3786,2.5322,0;-.3786,2.5322,0;4.4224,-8.2859,0;3.4224,-8.2859,0;-1.3116,4.7822,0;4.3554,-10.5359,0;

Duplicates DB09534

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.sdf

Formula	C₂₈H₃₄O₈S₂
MW	562.69
InChIKey	HEAHZSUCFKFERC-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.98
logP	6.4012
PSA	159.64
MR	145.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.97974
PM7_Total_Energy_ev	-6613.59246
PM7_Electronic_Energy_ev	-63163.89574
PM7_Dipole_Debye	5.29002
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.578
PM7_LUMO_Energy_ev	-0.81
PM7_COSMO_Area_square_ang	503.03
PM7_COSMO_Volue_cubic_ang	649.67
PM7_Electron_Affinity_ev	0.81
PM7_Ionization_Energy_ev	9.578
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.0768289233576644
OPENEYE_Name	[(1~{R},3~{E},4~{R})-3-[[4-[(~{E})-[(1~{R},4~{R})-7,7-dimethyl-3-oxo-4-(sulfomethyl)norbornan-2-ylidene]methyl]phenyl]methylene]-7,7-dimethyl-2-oxo-norbornan-1-yl]methanesulfonic acid
SMILES	c1cc(ccc1C=C2C(=O)C3(CCC2C3(C)C)CS(=O)(=O)O)C=C4C(=O)C5(CCC4C5(C)C)CS(=O)(=O)O
Canonical_SMILES	O=C1/C(=C/c2ccc(cc2)/C=C/2[C@@H]3CC[C@](C2=O)(C3(C)C)CS(=O)(=O)O)/[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C
InChI	1/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/f/h31,34H
InChI_3D	1S/C28H34O8S2/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36)/b19-13+,20-14+/t21-,22-,27-,28-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,3,2,4,13,14,15,16,11,12,27,28,5,6,7,8,17,18,9,10,21,22,19,20,29,30,31,32,35,33,34,36,37,38/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32,33,34,35,36)(37,38)/gE:(1,2)/F:23,24,25,26,1,3,2,4,13,14,15,16,11,12,27,28,5,6,7,8,17,18,9,10,21,22,19,20,29,30,35,31,32,36,33,34,37,38/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,34)(32,33,35,36)(37,38)/CRV:37.6,38.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s7;s8;s5w7;s6w8;;;s13;s14;s7s13;s8s14;s9s15;s10s16;s17s19;s18s20;s21;s21;s22;s22;s19;s20;d9;d10;;;;;;;s27d31d32s35;s28d33d34s36;s1;s2;s3;s4;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s35;s36;/rC:2.3883,-2.3672,0;2.3905,-3.3724,0;.6533,-2.3711,0;.6555,-3.3763,0;1.5197,-1.8717,0;1.5241,-3.8821,0;;3.0438,-5.7537,0;0,1.018,0;3.0438,-6.7717,0;1.5175,-.8717,0;1.5263,-4.8821,0;-1.7572,0,0;4.801,-5.7537,0;-1.7572,1.018,0;4.801,-6.7717,0;-.8638,-.5038,0;3.9076,-5.2499,0;-.8786,1.5322,0;3.9224,-7.2859,0;-.4473,.4988,0;3.4911,-6.2525,0;.3452,1.1087,0;.9413,-.5662,0;2.1042,-7.3199,0;2.6976,-5.6439,0;-.8786,2.5322,0;3.9224,-8.2859,0;.8675,1.5154,0;2.1763,-7.2692,0;-1.8786,3.5322,0;.1214,3.5322,0;4.9224,-9.2859,0;2.9224,-9.2859,0;-.8786,4.5322,0;3.9224,-10.2859,0;-.8786,3.5322,0;3.9224,-9.2859,0;2.8204,-2.1157,0;2.8248,-3.6202,0;.2201,-2.1214,0;.2223,-3.6259,0;1.9499,-.6207,0;1.0938,-5.133,0;-1.925,-.471,0;-2.2499,.0852,0;4.9688,-5.2827,0;5.2937,-5.8389,0;-2.2494,.9302,0;-1.9301,1.4872,0;5.2932,-6.6839,0;4.9738,-7.2409,0;-.8602,-1.0038,0;3.9039,-4.7499,0;.0402,1.5049,0;.6501,.7125,0;.7414,1.4137,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;2.4092,-7.7161,0;1.7993,-6.9236,0;1.708,-7.6248,0;2.3933,-6.0407,0;2.3008,-5.3396,0;3.0019,-5.2472,0;-1.3786,2.5322,0;-.3786,2.5322,0;4.4224,-8.2859,0;3.4224,-8.2859,0;-1.3116,4.7822,0;4.3554,-10.5359,0;
Duplicates	DB09534
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/DB09534.sdf