CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186573_s0 (101089)

Formula C₄₂H₈₄O₃

MW 637.12

InChIKey GWVUUZNLKZUAHT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 129

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 128

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 15.92

logP 13.5129

PSA 57.53

MR 206.942

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.51568

PM7_Total_Energy_ev -7184.12934

PM7_Electronic_Energy_ev -77400.21377

PM7_Dipole_Debye 1.75544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev 0.878

PM7_COSMO_Area_square_ang 827.7

PM7_COSMO_Volue_cubic_ang 969.26

PM7_Electron_Affinity_ev -0.878

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 11.048

PM7_Global_Hardness_ev 5.524

PM7_Global_Softness_ev 0.18102824040550325

PM7_Chemical_Potential_ev -4.646

PM7_Electronigativity_ev 4.646

PM7_Back_Donation_Energy_ev -1.381

PM7_Electrophilicity_ev 1.953775887038378

OPENEYE_Name (2~{S},4~{S},6~{S},8~{S},10~{R},12~{R},14~{R},16~{R},17~{R})-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-tetratriacontanoic acid

SMILES C(=O)(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCC[C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C(=O)O)C)C)C)C)C)C)C)C)O

InChI 1/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/f/h44H

InChI_3D 1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41-/m1/s1

AuxInfo 1/1/N:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,30,31,29,32,28,33,27,38,37,39,36,40,35,41,34,42,1,45,43,44/E:(44,45)/F:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,30,31,29,32,28,33,27,38,37,39,36,40,35,41,34,42,1,45,44,43/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;;;;;;s1s3s27;s4s27s28;s5s28s29;s6s29s30;s7s30s31;s8s31s32;s9s32s33;s10s33;s26s41;d1;s1;s42;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;/rC:;8.4019,20.5526,0;-1.366,-.366,0;.7321,-2.7321,0;-2,-3.4641,0;-3.7321,-2.4641,0;-4.4641,.2679,0;-3.4641,2,0;-2.4641,3.7321,0;.2679,4.4641,0;7.9019,19.6865,0;7.4019,18.8205,0;6.9019,17.9545,0;6.4019,17.0885,0;5.9019,16.2224,0;5.4019,15.3564,0;4.9019,14.4904,0;4.4019,13.6244,0;3.9019,12.7583,0;3.4019,11.8923,0;2.9019,11.0263,0;2.4019,10.1603,0;1.9019,9.2942,0;1.4019,8.4282,0;.9019,7.5622,0;.4019,6.6962,0;.366,-1.366,0;-.634,-3.0981,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-3.0981,.634,0;-2.0981,2.366,0;-1.0981,4.0981,0;-.5,-.866,0;-.134,-2.2321,0;-1.5,-2.5981,0;-3.2321,-1.5981,0;-3.5981,-.2321,0;-2.5981,1.5,0;-1.5981,3.2321,0;-.5981,4.9641,0;-.0981,5.8301,0;1,0,0;-.5,.866,0;-.9641,6.3301,0;8.8349,20.3026,0;7.9689,20.8026,0;8.6519,20.9856,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-4.1651,-2.2141,0;-3.299,-2.7141,0;-3.9821,-2.8971,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-3.2141,2.433,0;-3.7141,1.567,0;-3.8971,2.25,0;-2.2141,4.1651,0;-2.7141,3.299,0;-2.8971,3.9821,0;.0179,4.0311,0;.518,4.8971,0;.701,4.2141,0;8.3349,19.4365,0;7.4689,19.9365,0;7.8349,18.5705,0;6.9689,19.0705,0;7.3349,17.7045,0;6.4689,18.2045,0;6.8349,16.8385,0;5.9689,17.3385,0;6.3349,15.9724,0;5.4689,16.4724,0;5.8349,15.1064,0;4.9689,15.6064,0;5.3349,14.2404,0;4.4689,14.7404,0;4.8349,13.3744,0;3.9689,13.8744,0;4.3349,12.5083,0;3.4689,13.0083,0;3.8349,11.6423,0;2.9689,12.1423,0;2.4689,11.2763,0;3.3349,10.7763,0;1.9689,10.4103,0;2.8349,9.9103,0;1.4689,9.5442,0;2.3349,9.0442,0;.9689,8.6782,0;1.8349,8.1782,0;.4689,7.8122,0;1.3349,7.3122,0;-.0311,6.9462,0;.8349,6.4462,0;.616,-.933,0;.799,-1.616,0;-.201,-3.3481,0;-.884,-3.5311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-4.5311,-.8481,0;-4.3481,-1.5311,0;-2.6651,.384,0;-3.5311,.884,0;-1.6651,2.116,0;-2.5311,2.616,0;-.6651,3.8481,0;-1.5311,4.3481,0;-.75,-1.299,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-3.1651,-.4821,0;-2.1651,1.25,0;-1.1651,2.9821,0;-1.0311,5.2141,0;.3349,5.5801,0;-.25,1.299,0;-.9641,6.8301,0;

Duplicates ChEBI186573_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.sdf

Formula	C₄₂H₈₄O₃
MW	637.12
InChIKey	GWVUUZNLKZUAHT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	129
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	128
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	15.92
logP	13.5129
PSA	57.53
MR	206.942
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.51568
PM7_Total_Energy_ev	-7184.12934
PM7_Electronic_Energy_ev	-77400.21377
PM7_Dipole_Debye	1.75544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	0.878
PM7_COSMO_Area_square_ang	827.7
PM7_COSMO_Volue_cubic_ang	969.26
PM7_Electron_Affinity_ev	-0.878
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	11.048
PM7_Global_Hardness_ev	5.524
PM7_Global_Softness_ev	0.18102824040550325
PM7_Chemical_Potential_ev	-4.646
PM7_Electronigativity_ev	4.646
PM7_Back_Donation_Energy_ev	-1.381
PM7_Electrophilicity_ev	1.953775887038378
OPENEYE_Name	(2~{S},4~{S},6~{S},8~{S},10~{R},12~{R},14~{R},16~{R},17~{R})-17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-tetratriacontanoic acid
SMILES	C(=O)(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCC[C@H]([C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C(=O)O)C)C)C)C)C)C)C)C)O
InChI	1/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/f/h44H
InChI_3D	1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41-/m1/s1
AuxInfo	1/1/N:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,30,31,29,32,28,33,27,38,37,39,36,40,35,41,34,42,1,45,43,44/E:(44,45)/F:2,7,6,8,5,9,4,10,3,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,30,31,29,32,28,33,27,38,37,39,36,40,35,41,34,42,1,45,44,43/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;;;;;;;;s1s3s27;s4s27s28;s5s28s29;s6s29s30;s7s30s31;s8s31s32;s9s32s33;s10s33;s26s41;d1;s1;s42;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s35;s36;s37;s38;s39;s40;s41;s42;s44;s45;/rC:;8.4019,20.5526,0;-1.366,-.366,0;.7321,-2.7321,0;-2,-3.4641,0;-3.7321,-2.4641,0;-4.4641,.2679,0;-3.4641,2,0;-2.4641,3.7321,0;.2679,4.4641,0;7.9019,19.6865,0;7.4019,18.8205,0;6.9019,17.9545,0;6.4019,17.0885,0;5.9019,16.2224,0;5.4019,15.3564,0;4.9019,14.4904,0;4.4019,13.6244,0;3.9019,12.7583,0;3.4019,11.8923,0;2.9019,11.0263,0;2.4019,10.1603,0;1.9019,9.2942,0;1.4019,8.4282,0;.9019,7.5622,0;.4019,6.6962,0;.366,-1.366,0;-.634,-3.0981,0;-2.366,-2.0981,0;-4.0981,-1.0981,0;-3.0981,.634,0;-2.0981,2.366,0;-1.0981,4.0981,0;-.5,-.866,0;-.134,-2.2321,0;-1.5,-2.5981,0;-3.2321,-1.5981,0;-3.5981,-.2321,0;-2.5981,1.5,0;-1.5981,3.2321,0;-.5981,4.9641,0;-.0981,5.8301,0;1,0,0;-.5,.866,0;-.9641,6.3301,0;8.8349,20.3026,0;7.9689,20.8026,0;8.6519,20.9856,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.4821,-3.1651,0;.9821,-2.299,0;1.1651,-2.9821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-4.1651,-2.2141,0;-3.299,-2.7141,0;-3.9821,-2.8971,0;-4.2141,.701,0;-4.7141,-.1651,0;-4.8971,.5179,0;-3.2141,2.433,0;-3.7141,1.567,0;-3.8971,2.25,0;-2.2141,4.1651,0;-2.7141,3.299,0;-2.8971,3.9821,0;.0179,4.0311,0;.518,4.8971,0;.701,4.2141,0;8.3349,19.4365,0;7.4689,19.9365,0;7.8349,18.5705,0;6.9689,19.0705,0;7.3349,17.7045,0;6.4689,18.2045,0;6.8349,16.8385,0;5.9689,17.3385,0;6.3349,15.9724,0;5.4689,16.4724,0;5.8349,15.1064,0;4.9689,15.6064,0;5.3349,14.2404,0;4.4689,14.7404,0;4.8349,13.3744,0;3.9689,13.8744,0;4.3349,12.5083,0;3.4689,13.0083,0;3.8349,11.6423,0;2.9689,12.1423,0;2.4689,11.2763,0;3.3349,10.7763,0;1.9689,10.4103,0;2.8349,9.9103,0;1.4689,9.5442,0;2.3349,9.0442,0;.9689,8.6782,0;1.8349,8.1782,0;.4689,7.8122,0;1.3349,7.3122,0;-.0311,6.9462,0;.8349,6.4462,0;.616,-.933,0;.799,-1.616,0;-.201,-3.3481,0;-.884,-3.5311,0;-2.116,-1.6651,0;-2.616,-2.5311,0;-4.5311,-.8481,0;-4.3481,-1.5311,0;-2.6651,.384,0;-3.5311,.884,0;-1.6651,2.116,0;-2.5311,2.616,0;-.6651,3.8481,0;-1.5311,4.3481,0;-.75,-1.299,0;-.567,-1.9821,0;-1.25,-2.1651,0;-2.9821,-1.1651,0;-3.1651,-.4821,0;-2.1651,1.25,0;-1.1651,2.9821,0;-1.0311,5.2141,0;.3349,5.5801,0;-.25,1.299,0;-.9641,6.8301,0;
Duplicates	ChEBI186573_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186573_s0.sdf