CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186390 (100927)

Formula C₃₅H₆₄O₇S

MW 628.95

InChIKey UVAQPIXHYOHSAY-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 33

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.93

logP 10.9246

PSA 115.35

MR 182.517

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.61026

PM7_Total_Energy_ev -7410.06213

PM7_Electronic_Energy_ev -88555.06462

PM7_Dipole_Debye 5.81097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 602.86

PM7_COSMO_Volue_cubic_ang 910.66

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 9.613

PM7_Global_Hardness_ev 4.8065

PM7_Global_Softness_ev 0.2080515967960054

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -1.201625

PM7_Electrophilicity_ev 2.476804353479663

OPENEYE_Name 2-[(~{Z},9~{R})-9-[(~{Z})-docos-15-enoyl]oxy-3-methyl-dec-2-enoyl]oxyethanesulfonic acid

SMILES C(=C(C)CCCCCC(C)OC(=O)CCCCCCCCCCCCCC=CCCCCCC)C(=O)OCCS(=O)(=O)O

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CCCCC/C(=CC(=O)OCCS(=O)(=O)O)/C)C

InChI 1/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/f/h38H

InChI_3D 1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1

AuxInfo 1/1/N:8,7,9,14,19,20,15,10,2,3,11,16,21,24,26,28,30,29,27,25,23,22,17,31,18,12,32,13,33,34,1,4,35,6,5,37,36,38,39,40,41,42,43/E:(38,39,40)/F:8,7,9,14,19,20,15,10,2,3,11,16,21,24,26,28,30,29,27,25,23,22,17,31,18,12,32,13,33,34,1,4,35,6,5,37,36,40,38,39,41,42,43/E:(39,40)/CRV:43.6/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;s1;;s4;;;s2;s3;s4;s6;s8;s10;s11;s12;s13;s14;s15s19;s16;s17;s18;s21;s23;s24;s25;s26;s27;s28s29;s22;s31;;s33;s9s32;d5;d6;;;;s5s33;s6s35;s34d38d39s40;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;/rC:;-6.5,15.134,0;-7.366,14.634,0;-.5,-.866,0;-.5,.866,0;-7.366,.634,0;0,-1.7321,0;-1.3038,12.134,0;-7.5,-.866,0;-5.634,14.634,0;-7.366,13.634,0;-1.5,-.866,0;-7.366,1.634,0;-2.1699,12.634,0;-4.7679,14.134,0;-7.366,12.634,0;-2.5,-.866,0;-7.366,2.634,0;-3.0359,13.134,0;-3.9019,13.634,0;-7.366,11.634,0;-3.5,-.866,0;-7.366,3.634,0;-7.366,10.634,0;-7.366,4.634,0;-7.366,9.634,0;-7.366,5.634,0;-7.366,8.634,0;-7.366,6.634,0;-7.366,7.634,0;-4.5,-.866,0;-5.5,-.866,0;-.5,2.5981,0;-1,3.4641,0;-6.5,-.866,0;-1.5,.866,0;-8.232,.134,0;-2.366,3.8301,0;-.634,4.8301,0;-2,5.1962,0;0,1.7321,0;-6.5,.134,0;-1.5,4.3301,0;.5,0,0;-6.5,15.634,0;-7.799,14.884,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5538,11.701,0;-1.0538,12.567,0;-.8708,11.884,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-5.884,14.201,0;-5.384,15.067,0;-6.866,13.634,0;-7.866,13.634,0;-1.5,-1.366,0;-1.5,-.366,0;-7.866,1.634,0;-6.866,1.634,0;-1.9199,13.067,0;-2.4199,12.201,0;-5.0179,13.701,0;-4.5179,14.567,0;-6.866,12.634,0;-7.866,12.634,0;-2.5,-1.366,0;-2.5,-.366,0;-7.866,2.634,0;-6.866,2.634,0;-2.7859,13.567,0;-3.2859,12.701,0;-4.1519,13.201,0;-3.6519,14.067,0;-6.866,11.634,0;-7.866,11.634,0;-3.5,-1.366,0;-3.5,-.366,0;-7.866,3.634,0;-6.866,3.634,0;-6.866,10.634,0;-7.866,10.634,0;-7.866,4.634,0;-6.866,4.634,0;-6.866,9.634,0;-7.866,9.634,0;-7.866,5.634,0;-6.866,5.634,0;-6.866,8.634,0;-7.866,8.634,0;-7.866,6.634,0;-6.866,6.634,0;-6.866,7.634,0;-7.866,7.634,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-.067,2.8481,0;-.933,2.3481,0;-1.433,3.2141,0;-.567,3.7141,0;-6.5,-1.366,0;-2.5,5.1962,0;

Duplicates ChEBI186390

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.sdf

Formula	C₃₅H₆₄O₇S
MW	628.95
InChIKey	UVAQPIXHYOHSAY-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	33
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.93
logP	10.9246
PSA	115.35
MR	182.517
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.61026
PM7_Total_Energy_ev	-7410.06213
PM7_Electronic_Energy_ev	-88555.06462
PM7_Dipole_Debye	5.81097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	602.86
PM7_COSMO_Volue_cubic_ang	910.66
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	9.613
PM7_Global_Hardness_ev	4.8065
PM7_Global_Softness_ev	0.2080515967960054
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-1.201625
PM7_Electrophilicity_ev	2.476804353479663
OPENEYE_Name	2-[(~{Z},9~{R})-9-[(~{Z})-docos-15-enoyl]oxy-3-methyl-dec-2-enoyl]oxyethanesulfonic acid
SMILES	C(=C(C)CCCCCC(C)OC(=O)CCCCCCCCCCCCCC=CCCCCCC)C(=O)OCCS(=O)(=O)O
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CCCCC/C(=CC(=O)OCCS(=O)(=O)O)/C)C
InChI	1/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/f/h38H
InChI_3D	1S/C35H64O7S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-34(36)42-33(3)27-24-22-23-26-32(2)31-35(37)41-29-30-43(38,39)40/h9-10,31,33H,4-8,11-30H2,1-3H3,(H,38,39,40)/b10-9-,32-31-/t33-/m1/s1
AuxInfo	1/1/N:8,7,9,14,19,20,15,10,2,3,11,16,21,24,26,28,30,29,27,25,23,22,17,31,18,12,32,13,33,34,1,4,35,6,5,37,36,38,39,40,41,42,43/E:(38,39,40)/F:8,7,9,14,19,20,15,10,2,3,11,16,21,24,26,28,30,29,27,25,23,22,17,31,18,12,32,13,33,34,1,4,35,6,5,37,36,40,38,39,41,42,43/E:(39,40)/CRV:43.6/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;w1;s1;;s4;;;s2;s3;s4;s6;s8;s10;s11;s12;s13;s14;s15s19;s16;s17;s18;s21;s23;s24;s25;s26;s27;s28s29;s22;s31;;s33;s9s32;d5;d6;;;;s5s33;s6s35;s34d38d39s40;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s40;/rC:;-6.5,15.134,0;-7.366,14.634,0;-.5,-.866,0;-.5,.866,0;-7.366,.634,0;0,-1.7321,0;-1.3038,12.134,0;-7.5,-.866,0;-5.634,14.634,0;-7.366,13.634,0;-1.5,-.866,0;-7.366,1.634,0;-2.1699,12.634,0;-4.7679,14.134,0;-7.366,12.634,0;-2.5,-.866,0;-7.366,2.634,0;-3.0359,13.134,0;-3.9019,13.634,0;-7.366,11.634,0;-3.5,-.866,0;-7.366,3.634,0;-7.366,10.634,0;-7.366,4.634,0;-7.366,9.634,0;-7.366,5.634,0;-7.366,8.634,0;-7.366,6.634,0;-7.366,7.634,0;-4.5,-.866,0;-5.5,-.866,0;-.5,2.5981,0;-1,3.4641,0;-6.5,-.866,0;-1.5,.866,0;-8.232,.134,0;-2.366,3.8301,0;-.634,4.8301,0;-2,5.1962,0;0,1.7321,0;-6.5,.134,0;-1.5,4.3301,0;.5,0,0;-6.5,15.634,0;-7.799,14.884,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5538,11.701,0;-1.0538,12.567,0;-.8708,11.884,0;-7.5,-1.366,0;-7.5,-.366,0;-8,-.866,0;-5.884,14.201,0;-5.384,15.067,0;-6.866,13.634,0;-7.866,13.634,0;-1.5,-1.366,0;-1.5,-.366,0;-7.866,1.634,0;-6.866,1.634,0;-1.9199,13.067,0;-2.4199,12.201,0;-5.0179,13.701,0;-4.5179,14.567,0;-6.866,12.634,0;-7.866,12.634,0;-2.5,-1.366,0;-2.5,-.366,0;-7.866,2.634,0;-6.866,2.634,0;-2.7859,13.567,0;-3.2859,12.701,0;-4.1519,13.201,0;-3.6519,14.067,0;-6.866,11.634,0;-7.866,11.634,0;-3.5,-1.366,0;-3.5,-.366,0;-7.866,3.634,0;-6.866,3.634,0;-6.866,10.634,0;-7.866,10.634,0;-7.866,4.634,0;-6.866,4.634,0;-6.866,9.634,0;-7.866,9.634,0;-7.866,5.634,0;-6.866,5.634,0;-6.866,8.634,0;-7.866,8.634,0;-7.866,6.634,0;-6.866,6.634,0;-6.866,7.634,0;-7.866,7.634,0;-4.5,-1.366,0;-4.5,-.366,0;-5.5,-1.366,0;-5.5,-.366,0;-.067,2.8481,0;-.933,2.3481,0;-1.433,3.2141,0;-.567,3.7141,0;-6.5,-1.366,0;-2.5,5.1962,0;
Duplicates	ChEBI186390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186390.sdf