CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180811_s0 (96598)

Formula C₃₂H₆₂O₄

MW 510.84

InChIKey IHNHFVFOGDZMEW-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 12.31

logP 10.5553

PSA 63.6

MR 158.995

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.46394

PM7_Total_Energy_ev -5953.24986

PM7_Electronic_Energy_ev -62476.3128

PM7_Dipole_Debye 3.28223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.559

PM7_LUMO_Energy_ev 0.82

PM7_COSMO_Area_square_ang 604.14

PM7_COSMO_Volue_cubic_ang 775.87

PM7_Electron_Affinity_ev -0.82

PM7_Ionization_Energy_ev 10.559

PM7_Energy_Gap_ev 11.379

PM7_Global_Hardness_ev 5.6895

PM7_Global_Softness_ev 0.17576236927673786

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.422375

PM7_Electrophilicity_ev 2.083841308550839

OPENEYE_Name (13~{R})-13-hexadecanoyloxyhexadecanoic acid

SMILES C(=O)(CCCCCCCCCCCC(CCC)OC(=O)CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCC(=O)O)CCC

InChI 1/C32H62O4/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-29-32(35)36-30(26-4-2)27-23-20-17-14-13-15-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)/f/h33H

InChI_3D 1S/C32H62O4/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-29-32(35)36-30(26-4-2)27-23-20-17-14-13-15-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)/t30-/m1/s1

AuxInfo 1/1/N:3,4,7,8,11,14,17,20,23,25,24,22,21,26,18,19,27,15,16,28,12,13,29,9,10,30,31,5,6,32,1,2,33,35,34,36/E:(33,34)/F:3,4,7,8,11,14,17,20,23,25,24,22,21,26,18,19,27,15,16,28,12,13,29,9,10,30,31,5,6,32,1,2,35,33,34,36/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23s24;s21;s26;s27;s28;s8;s29;s30s31;d1;d2;s1;s2s32;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s31;s32;s35;/rC:;-5.134,-11.8923,0;7.8564,-19.3923,0;-8.5981,-8.8923,0;-.5,-.866,0;-4.2679,-12.3923,0;6.9904,-18.8923,0;-7.732,-9.3923,0;-1,-1.7321,0;-3.4019,-12.8923,0;6.1244,-18.3923,0;-1.5,-2.5981,0;-2.5359,-13.3923,0;5.2583,-17.8923,0;-2,-3.4641,0;-1.6699,-13.8923,0;4.3923,-17.3923,0;-2.5,-4.3301,0;-.8038,-14.3923,0;3.5263,-16.8923,0;-3,-5.1962,0;.0622,-14.8923,0;2.6603,-16.3923,0;.9282,-15.3923,0;1.7942,-15.8923,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-6.866,-9.8923,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-6,-12.3923,0;-.5,.866,0;-5.134,-10.8923,0;7.6064,-19.8253,0;8.1064,-18.9593,0;8.2894,-19.6423,0;-8.3481,-8.4593,0;-8.8481,-9.3253,0;-9.0311,-8.6423,0;-.933,-.616,0;-.067,-1.116,0;-4.5179,-12.8253,0;-4.0179,-11.9593,0;7.2404,-18.4593,0;6.7404,-19.3253,0;-7.982,-9.8253,0;-7.482,-8.9593,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.6519,-13.3253,0;-3.1519,-12.4593,0;6.3744,-17.9593,0;5.8744,-18.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.7859,-13.8253,0;-2.2859,-12.9593,0;5.5083,-17.4593,0;5.0083,-18.3253,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.9199,-14.3253,0;-1.4199,-13.4593,0;4.6423,-16.9593,0;4.1423,-17.8253,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.0538,-14.8253,0;-.5538,-13.9593,0;3.7763,-16.4593,0;3.2763,-17.3253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.1878,-15.3253,0;.3122,-14.4593,0;2.9103,-15.9593,0;2.4103,-16.8253,0;.6782,-15.8253,0;1.1782,-14.9593,0;2.0442,-15.4593,0;1.5442,-16.3253,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.116,-10.3253,0;-6.616,-9.4593,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.25,-10.8253,0;-.25,1.299,0;

Duplicates ChEBI180811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.sdf

Formula	C₃₂H₆₂O₄
MW	510.84
InChIKey	IHNHFVFOGDZMEW-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	12.31
logP	10.5553
PSA	63.6
MR	158.995
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.46394
PM7_Total_Energy_ev	-5953.24986
PM7_Electronic_Energy_ev	-62476.3128
PM7_Dipole_Debye	3.28223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.559
PM7_LUMO_Energy_ev	0.82
PM7_COSMO_Area_square_ang	604.14
PM7_COSMO_Volue_cubic_ang	775.87
PM7_Electron_Affinity_ev	-0.82
PM7_Ionization_Energy_ev	10.559
PM7_Energy_Gap_ev	11.379
PM7_Global_Hardness_ev	5.6895
PM7_Global_Softness_ev	0.17576236927673786
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.422375
PM7_Electrophilicity_ev	2.083841308550839
OPENEYE_Name	(13~{R})-13-hexadecanoyloxyhexadecanoic acid
SMILES	C(=O)(CCCCCCCCCCCC(CCC)OC(=O)CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCCC(=O)O)CCC
InChI	1/C32H62O4/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-29-32(35)36-30(26-4-2)27-23-20-17-14-13-15-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)/f/h33H
InChI_3D	1S/C32H62O4/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-29-32(35)36-30(26-4-2)27-23-20-17-14-13-15-18-21-24-28-31(33)34/h30H,3-29H2,1-2H3,(H,33,34)/t30-/m1/s1
AuxInfo	1/1/N:3,4,7,8,11,14,17,20,23,25,24,22,21,26,18,19,27,15,16,28,12,13,29,9,10,30,31,5,6,32,1,2,33,35,34,36/E:(33,34)/F:3,4,7,8,11,14,17,20,23,25,24,22,21,26,18,19,27,15,16,28,12,13,29,9,10,30,31,5,6,32,1,2,35,33,34,36/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23s24;s21;s26;s27;s28;s8;s29;s30s31;d1;d2;s1;s2s32;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s31;s32;s35;/rC:;-5.134,-11.8923,0;7.8564,-19.3923,0;-8.5981,-8.8923,0;-.5,-.866,0;-4.2679,-12.3923,0;6.9904,-18.8923,0;-7.732,-9.3923,0;-1,-1.7321,0;-3.4019,-12.8923,0;6.1244,-18.3923,0;-1.5,-2.5981,0;-2.5359,-13.3923,0;5.2583,-17.8923,0;-2,-3.4641,0;-1.6699,-13.8923,0;4.3923,-17.3923,0;-2.5,-4.3301,0;-.8038,-14.3923,0;3.5263,-16.8923,0;-3,-5.1962,0;.0622,-14.8923,0;2.6603,-16.3923,0;.9282,-15.3923,0;1.7942,-15.8923,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-6.866,-9.8923,0;-5.5,-9.5263,0;-6,-10.3923,0;1,0,0;-6,-12.3923,0;-.5,.866,0;-5.134,-10.8923,0;7.6064,-19.8253,0;8.1064,-18.9593,0;8.2894,-19.6423,0;-8.3481,-8.4593,0;-8.8481,-9.3253,0;-9.0311,-8.6423,0;-.933,-.616,0;-.067,-1.116,0;-4.5179,-12.8253,0;-4.0179,-11.9593,0;7.2404,-18.4593,0;6.7404,-19.3253,0;-7.982,-9.8253,0;-7.482,-8.9593,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.6519,-13.3253,0;-3.1519,-12.4593,0;6.3744,-17.9593,0;5.8744,-18.8253,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.7859,-13.8253,0;-2.2859,-12.9593,0;5.5083,-17.4593,0;5.0083,-18.3253,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.9199,-14.3253,0;-1.4199,-13.4593,0;4.6423,-16.9593,0;4.1423,-17.8253,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.0538,-14.8253,0;-.5538,-13.9593,0;3.7763,-16.4593,0;3.2763,-17.3253,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-.1878,-15.3253,0;.3122,-14.4593,0;2.9103,-15.9593,0;2.4103,-16.8253,0;.6782,-15.8253,0;1.1782,-14.9593,0;2.0442,-15.4593,0;1.5442,-16.3253,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-7.116,-10.3253,0;-6.616,-9.4593,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.25,-10.8253,0;-.25,1.299,0;
Duplicates	ChEBI180811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180811_s0.sdf