CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189295_s0_p0 (103543)

Formula C₃₅H₆₇NO₈S

MW 661.98

InChIKey KFJDYCWHNVAADT-BASFAYMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 34

Unbranched_Chain 12

Chiral_Centers 3

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.22

logP 9.7704

PSA 172.6

MR 187.385

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.14604

PM7_Total_Energy_ev -7932.2644

PM7_Electronic_Energy_ev -91688.99098

PM7_Dipole_Debye 1.94725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.08

PM7_LUMO_Energy_ev 0.178

PM7_COSMO_Area_square_ang 688.97

PM7_COSMO_Volue_cubic_ang 911.95

PM7_Electron_Affinity_ev -0.178

PM7_Ionization_Energy_ev 10.08

PM7_Energy_Gap_ev 10.258

PM7_Global_Hardness_ev 5.129

PM7_Global_Softness_ev 0.19496977968414897

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.28225

PM7_Electrophilicity_ev 2.3895887112497562

OPENEYE_Name (~{Z},2~{R},3~{R},4~{S})-2-amino-4-hydroxy-17-methyl-3-(13-methyltetradecanoyloxy)-2-(sulfomethyl)octadec-5-enoic acid

SMILES C(=CC(C(C(C(=O)O)(CS(=O)(=O)O)N)OC(=O)CCCCCCCCCCCC(C)C)O)CCCCCCCCCCC(C)C

Canonical_SMILES CC(CCCCCCCCCC/C=C[C@@H]([C@@H]([C@@](C(=O)O)(CS(=O)(=O)O)N)OC(=O)CCCCCCCCCCCC(C)C)O)C

InChI 1/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/f/h39,41H

InChI_3D 1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-/t31-,33-,35+/m0/s1

AuxInfo 1/1/N:5,6,7,8,17,15,20,19,21,13,18,22,23,11,16,24,25,9,14,26,27,1,12,28,29,2,10,30,32,33,31,3,34,4,35,36,42,37,38,41,39,40,43,44,45/E:(1,2)(3,4)(39,40)(41,42,43)/F:5,6,7,8,17,15,20,19,21,13,18,22,23,11,16,24,25,9,14,26,27,1,12,28,29,2,10,30,32,33,31,3,34,4,35,36,42,37,41,38,43,39,40,44,45/E:(1,2)(3,4)(42,43)/CRV:45.6/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s23;s24;s25;s26;s27;;s2;s5s6s28;s7s8s29;s31;s4s30s34;s35;d3;d4;;;s4;s31;;s3s34;s30d39d40s43;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;s32;s33;s34;s36;s36;s41;s42;s43;/rC:;-.5,-.866,0;-1.2321,-2.5981,0;.134,-3.9641,0;-4.634,10.0263,0;-6,10.3923,0;-11.1244,-9.4641,0;-12.4904,-9.0981,0;-.5,.866,0;-2.0981,-3.0981,0;-1,1.7321,0;-2.9641,-3.5981,0;-1.5,2.5981,0;-3.8301,-4.0981,0;-2,3.4641,0;-4.6962,-4.5981,0;-2.5,4.3301,0;-5.5622,-5.0981,0;-3,5.1962,0;-6.4282,-5.5981,0;-7.2942,-6.0981,0;-3.5,6.0622,0;-8.1603,-6.5981,0;-4,6.9282,0;-9.0263,-7.0981,0;-4.5,7.7942,0;-9.8923,-7.5981,0;-5,8.6603,0;-10.7583,-8.0981,0;1.5,-4.3301,0;0,-1.7321,0;-5.5,9.5263,0;-11.6244,-8.5981,0;.5,-2.5981,0;1,-3.4641,0;1.866,-2.9641,0;-1.2321,-1.5981,0;-.7321,-3.4641,0;1.134,-5.6962,0;2.866,-4.6962,0;.134,-4.9641,0;.866,-1.2321,0;2.5,-6.0622,0;-.366,-3.0981,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.384,9.5933,0;-4.884,10.4593,0;-4.201,10.2763,0;-5.567,10.6423,0;-6.433,10.1423,0;-6.25,10.8253,0;-10.6913,-9.2141,0;-11.5574,-9.7141,0;-10.8744,-9.8971,0;-12.2404,-9.5311,0;-12.7404,-8.6651,0;-12.9234,-9.3481,0;-.933,.616,0;-.067,1.116,0;-2.3481,-2.6651,0;-1.8481,-3.5311,0;-1.433,1.4821,0;-.567,1.9821,0;-3.2141,-3.1651,0;-2.7141,-4.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5801,-4.5311,0;-4.0801,-3.6651,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.4462,-5.0311,0;-4.9462,-4.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.3122,-5.5311,0;-5.8122,-4.6651,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.1782,-6.0311,0;-6.6782,-5.1651,0;-7.5442,-5.6651,0;-7.0442,-6.5311,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.9103,-7.0311,0;-8.4103,-6.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.7763,-7.5311,0;-9.2763,-6.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-10.1423,-7.1651,0;-9.6423,-8.0311,0;-4.567,8.9103,0;-5.433,8.4103,0;-11.0083,-7.6651,0;-10.5083,-8.5311,0;1.067,-4.5801,0;1.933,-4.0801,0;-.433,-1.9821,0;-5.933,9.2763,0;-11.8744,-8.1651,0;.933,-2.3481,0;2.299,-3.2141,0;1.866,-2.4641,0;-.299,-5.2141,0;1.299,-1.4821,0;2.25,-6.4952,0;

Duplicates ChEBI189295_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.sdf

Formula	C₃₅H₆₇NO₈S
MW	661.98
InChIKey	KFJDYCWHNVAADT-BASFAYMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	34
Unbranched_Chain	12
Chiral_Centers	3
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.22
logP	9.7704
PSA	172.6
MR	187.385
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.14604
PM7_Total_Energy_ev	-7932.2644
PM7_Electronic_Energy_ev	-91688.99098
PM7_Dipole_Debye	1.94725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.08
PM7_LUMO_Energy_ev	0.178
PM7_COSMO_Area_square_ang	688.97
PM7_COSMO_Volue_cubic_ang	911.95
PM7_Electron_Affinity_ev	-0.178
PM7_Ionization_Energy_ev	10.08
PM7_Energy_Gap_ev	10.258
PM7_Global_Hardness_ev	5.129
PM7_Global_Softness_ev	0.19496977968414897
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.28225
PM7_Electrophilicity_ev	2.3895887112497562
OPENEYE_Name	(~{Z},2~{R},3~{R},4~{S})-2-amino-4-hydroxy-17-methyl-3-(13-methyltetradecanoyloxy)-2-(sulfomethyl)octadec-5-enoic acid
SMILES	C(=CC(C(C(C(=O)O)(CS(=O)(=O)O)N)OC(=O)CCCCCCCCCCCC(C)C)O)CCCCCCCCCCC(C)C
Canonical_SMILES	CC(CCCCCCCCCC/C=C[C@@H]([C@@H]([C@@](C(=O)O)(CS(=O)(=O)O)N)OC(=O)CCCCCCCCCCCC(C)C)O)C
InChI	1/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/f/h39,41H
InChI_3D	1S/C35H67NO8S/c1-29(2)24-20-16-12-8-5-6-10-14-18-22-26-31(37)33(35(36,34(39)40)28-45(41,42)43)44-32(38)27-23-19-15-11-7-9-13-17-21-25-30(3)4/h22,26,29-31,33,37H,5-21,23-25,27-28,36H2,1-4H3,(H,39,40)(H,41,42,43)/b26-22-/t31-,33-,35+/m0/s1
AuxInfo	1/1/N:5,6,7,8,17,15,20,19,21,13,18,22,23,11,16,24,25,9,14,26,27,1,12,28,29,2,10,30,32,33,31,3,34,4,35,36,42,37,38,41,39,40,43,44,45/E:(1,2)(3,4)(39,40)(41,42,43)/F:5,6,7,8,17,15,20,19,21,13,18,22,23,11,16,24,25,9,14,26,27,1,12,28,29,2,10,30,32,33,31,3,34,4,35,36,42,37,41,38,43,39,40,44,45/E:(1,2)(3,4)(42,43)/CRV:45.6/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s23;s24;s25;s26;s27;;s2;s5s6s28;s7s8s29;s31;s4s30s34;s35;d3;d4;;;s4;s31;;s3s34;s30d39d40s43;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;s32;s33;s34;s36;s36;s41;s42;s43;/rC:;-.5,-.866,0;-1.2321,-2.5981,0;.134,-3.9641,0;-4.634,10.0263,0;-6,10.3923,0;-11.1244,-9.4641,0;-12.4904,-9.0981,0;-.5,.866,0;-2.0981,-3.0981,0;-1,1.7321,0;-2.9641,-3.5981,0;-1.5,2.5981,0;-3.8301,-4.0981,0;-2,3.4641,0;-4.6962,-4.5981,0;-2.5,4.3301,0;-5.5622,-5.0981,0;-3,5.1962,0;-6.4282,-5.5981,0;-7.2942,-6.0981,0;-3.5,6.0622,0;-8.1603,-6.5981,0;-4,6.9282,0;-9.0263,-7.0981,0;-4.5,7.7942,0;-9.8923,-7.5981,0;-5,8.6603,0;-10.7583,-8.0981,0;1.5,-4.3301,0;0,-1.7321,0;-5.5,9.5263,0;-11.6244,-8.5981,0;.5,-2.5981,0;1,-3.4641,0;1.866,-2.9641,0;-1.2321,-1.5981,0;-.7321,-3.4641,0;1.134,-5.6962,0;2.866,-4.6962,0;.134,-4.9641,0;.866,-1.2321,0;2.5,-6.0622,0;-.366,-3.0981,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-4.384,9.5933,0;-4.884,10.4593,0;-4.201,10.2763,0;-5.567,10.6423,0;-6.433,10.1423,0;-6.25,10.8253,0;-10.6913,-9.2141,0;-11.5574,-9.7141,0;-10.8744,-9.8971,0;-12.2404,-9.5311,0;-12.7404,-8.6651,0;-12.9234,-9.3481,0;-.933,.616,0;-.067,1.116,0;-2.3481,-2.6651,0;-1.8481,-3.5311,0;-1.433,1.4821,0;-.567,1.9821,0;-3.2141,-3.1651,0;-2.7141,-4.0311,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5801,-4.5311,0;-4.0801,-3.6651,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.4462,-5.0311,0;-4.9462,-4.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;-5.3122,-5.5311,0;-5.8122,-4.6651,0;-3.433,4.9462,0;-2.567,5.4462,0;-6.1782,-6.0311,0;-6.6782,-5.1651,0;-7.5442,-5.6651,0;-7.0442,-6.5311,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.9103,-7.0311,0;-8.4103,-6.1651,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.7763,-7.5311,0;-9.2763,-6.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-10.1423,-7.1651,0;-9.6423,-8.0311,0;-4.567,8.9103,0;-5.433,8.4103,0;-11.0083,-7.6651,0;-10.5083,-8.5311,0;1.067,-4.5801,0;1.933,-4.0801,0;-.433,-1.9821,0;-5.933,9.2763,0;-11.8744,-8.1651,0;.933,-2.3481,0;2.299,-3.2141,0;1.866,-2.4641,0;-.299,-5.2141,0;1.299,-1.4821,0;2.25,-6.4952,0;
Duplicates	ChEBI189295_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189295_s0_p0.sdf