CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186579_s0 (101094)

Formula C₄₃H₈₆O₃

MW 651.15

InChIKey NYMIFRPWENNRQJ-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 34

Unbranched_Chain 15

Chiral_Centers 10

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 16.17

logP 13.7589

PSA 57.53

MR 211.749

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -342.33293

PM7_Total_Energy_ev -7334.04052

PM7_Electronic_Energy_ev -81638.56126

PM7_Dipole_Debye 3.45386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 839.48

PM7_COSMO_Volue_cubic_ang 999.96

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 11.062

PM7_Global_Hardness_ev 5.531

PM7_Global_Softness_ev 0.1807991321641656

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.38275

PM7_Electrophilicity_ev 1.9445890435725908

OPENEYE_Name (2~{S},4~{S},6~{S},8~{S},10~{S},12~{R},14~{R},16~{R},18~{R},19~{R})-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-tetratriacontanoic acid

SMILES C(=O)(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCC)O)O

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

InChI 1/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/f/h45H

InChI_3D 1S/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/t33-,34+,35-,36+,37-,38+,39-,40+,41-,42+/m0/s1

AuxInfo 1/1/N:2,7,8,6,9,5,10,4,11,3,12,13,14,15,16,17,18,19,20,21,22,23,24,25,30,29,31,28,32,27,33,26,38,39,37,40,36,41,35,42,34,43,1,46,44,45/E:(45,46)/F:2,7,8,6,9,5,10,4,11,3,12,13,14,15,16,17,18,19,20,21,22,23,24,25,30,29,31,28,32,27,33,26,38,39,37,40,36,41,35,42,34,43,1,46,45,44/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;;;;;;;;s1s3s26;s4s26s27;s5s27s28;s6s28s29;s7s29s30;s8s30s31;s9s31s32;s10s32s33;s11s33;s25s42;d1;s1;s43;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;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;s43;s45;s46;/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;-1.4641,5.4641,0;1.268,6.1962,0;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;.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;-.0981,5.8301,0;-.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;.4019,6.6962,0;.9019,7.5622,0;1,0,0;-.5,.866,0;.0359,8.0622,0;7.9689,20.8026,0;8.8349,20.3026,0;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;-1.2141,5.8971,0;-1.7141,5.0311,0;-1.8971,5.7141,0;1.018,5.7631,0;1.518,6.6292,0;1.701,5.9462,0;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;2.9689,12.1423,0;3.8349,11.6423,0;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;.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;.3349,5.5801,0;-.5311,6.0801,0;-.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;-.1651,4.7141,0;-.0311,6.9462,0;1.3349,7.3122,0;-.25,1.299,0;.0359,8.5622,0;

Duplicates ChEBI186579_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.sdf

Formula	C₄₃H₈₆O₃
MW	651.15
InChIKey	NYMIFRPWENNRQJ-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	34
Unbranched_Chain	15
Chiral_Centers	10
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	16.17
logP	13.7589
PSA	57.53
MR	211.749
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-342.33293
PM7_Total_Energy_ev	-7334.04052
PM7_Electronic_Energy_ev	-81638.56126
PM7_Dipole_Debye	3.45386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	839.48
PM7_COSMO_Volue_cubic_ang	999.96
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	11.062
PM7_Global_Hardness_ev	5.531
PM7_Global_Softness_ev	0.1807991321641656
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.38275
PM7_Electrophilicity_ev	1.9445890435725908
OPENEYE_Name	(2~{S},4~{S},6~{S},8~{S},10~{S},12~{R},14~{R},16~{R},18~{R},19~{R})-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-tetratriacontanoic acid
SMILES	C(=O)(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(CCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCC[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[C@@H](C(=O)O)C)C)C)C)C)C)C)C)C)O
InChI	1/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/f/h45H
InChI_3D	1S/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/t33-,34+,35-,36+,37-,38+,39-,40+,41-,42+/m0/s1
AuxInfo	1/1/N:2,7,8,6,9,5,10,4,11,3,12,13,14,15,16,17,18,19,20,21,22,23,24,25,30,29,31,28,32,27,33,26,38,39,37,40,36,41,35,42,34,43,1,46,44,45/E:(45,46)/F:2,7,8,6,9,5,10,4,11,3,12,13,14,15,16,17,18,19,20,21,22,23,24,25,30,29,31,28,32,27,33,26,38,39,37,40,36,41,35,42,34,43,1,46,45,44/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;;;;;;;;;s1s3s26;s4s26s27;s5s27s28;s6s28s29;s7s29s30;s8s30s31;s9s31s32;s10s32s33;s11s33;s25s42;d1;s1;s43;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;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;s43;s45;s46;/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;-1.4641,5.4641,0;1.268,6.1962,0;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;.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;-.0981,5.8301,0;-.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;.4019,6.6962,0;.9019,7.5622,0;1,0,0;-.5,.866,0;.0359,8.0622,0;7.9689,20.8026,0;8.8349,20.3026,0;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;-1.2141,5.8971,0;-1.7141,5.0311,0;-1.8971,5.7141,0;1.018,5.7631,0;1.518,6.6292,0;1.701,5.9462,0;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;2.9689,12.1423,0;3.8349,11.6423,0;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;.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;.3349,5.5801,0;-.5311,6.0801,0;-.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;-.1651,4.7141,0;-.0311,6.9462,0;1.3349,7.3122,0;-.25,1.299,0;.0359,8.5622,0;
Duplicates	ChEBI186579_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186579_s0.sdf