CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180078 (96006)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey QYNTVLCDAYKUMH-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.82

logP 8.3849

PSA 37.3

MR 119.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.57124

PM7_Total_Energy_ev -4189.71352

PM7_Electronic_Energy_ev -39845.34977

PM7_Dipole_Debye 1.85279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.782

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 448.02

PM7_COSMO_Volue_cubic_ang 576.21

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 10.782

PM7_Energy_Gap_ev 11.627

PM7_Global_Hardness_ev 5.8135

PM7_Global_Softness_ev 0.17201341704652964

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.453375

PM7_Electrophilicity_ev 2.123160940053324

OPENEYE_Name (2~{R},4~{R})-2,4-dimethyldocosanoic acid

SMILES C(=O)(C(C)CC(C)CCCCCCCCCCCCCCCCCC)O

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

InChI 1/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23(3)24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23(3)24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/t22-,23-/m1/s1

AuxInfo 1/1/N:2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,1,25,26/E:(25,26)/F:2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s1s3s22;s4s21s22;d1;s1;s2;s2;s2;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;s24;s26;/rC:;16.8205,-10.866,0;-1.366,-.366,0;.7321,-2.7321,0;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;1,0,0;-.5,.866,0;17.0705,-10.433,0;16.5705,-11.299,0;17.2535,-11.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;16.2045,-9.933,0;15.7045,-10.799,0;15.3385,-9.433,0;14.8385,-10.299,0;14.4724,-8.933,0;13.9724,-9.799,0;13.6064,-8.433,0;13.1064,-9.299,0;12.7404,-7.933,0;12.2404,-8.799,0;11.8744,-7.433,0;11.3744,-8.299,0;11.0083,-6.933,0;10.5083,-7.799,0;10.1423,-6.433,0;9.6423,-7.299,0;9.2763,-5.933,0;8.7763,-6.799,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;5.8122,-3.933,0;5.3122,-4.799,0;4.9462,-3.433,0;4.4462,-4.299,0;4.0801,-2.933,0;3.5801,-3.799,0;3.2141,-2.433,0;2.7141,-3.299,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-.25,1.299,0;

Duplicates ChEBI180078;ChEBI180079_s0;ChEBI180082

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	QYNTVLCDAYKUMH-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.82
logP	8.3849
PSA	37.3
MR	119.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.57124
PM7_Total_Energy_ev	-4189.71352
PM7_Electronic_Energy_ev	-39845.34977
PM7_Dipole_Debye	1.85279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.782
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	448.02
PM7_COSMO_Volue_cubic_ang	576.21
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	10.782
PM7_Energy_Gap_ev	11.627
PM7_Global_Hardness_ev	5.8135
PM7_Global_Softness_ev	0.17201341704652964
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.453375
PM7_Electrophilicity_ev	2.123160940053324
OPENEYE_Name	(2~{R},4~{R})-2,4-dimethyldocosanoic acid
SMILES	C(=O)(C(C)CC(C)CCCCCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC[C@H](C[C@H](C(=O)O)C)C
InChI	1/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23(3)24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(2)21-23(3)24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/t22-,23-/m1/s1
AuxInfo	1/1/N:2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,1,25,26/E:(25,26)/F:2,4,3,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,23,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s1s3s22;s4s21s22;d1;s1;s2;s2;s2;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;s24;s26;/rC:;16.8205,-10.866,0;-1.366,-.366,0;.7321,-2.7321,0;15.9545,-10.366,0;15.0885,-9.866,0;14.2224,-9.366,0;13.3564,-8.866,0;12.4904,-8.366,0;11.6244,-7.866,0;10.7583,-7.366,0;9.8923,-6.866,0;9.0263,-6.366,0;8.1603,-5.866,0;7.2942,-5.366,0;6.4282,-4.866,0;5.5622,-4.366,0;4.6962,-3.866,0;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;1,0,0;-.5,.866,0;17.0705,-10.433,0;16.5705,-11.299,0;17.2535,-11.116,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;1.1651,-2.9821,0;.299,-2.4821,0;.4821,-3.1651,0;16.2045,-9.933,0;15.7045,-10.799,0;15.3385,-9.433,0;14.8385,-10.299,0;14.4724,-8.933,0;13.9724,-9.799,0;13.6064,-8.433,0;13.1064,-9.299,0;12.7404,-7.933,0;12.2404,-8.799,0;11.8744,-7.433,0;11.3744,-8.299,0;11.0083,-6.933,0;10.5083,-7.799,0;10.1423,-6.433,0;9.6423,-7.299,0;9.2763,-5.933,0;8.7763,-6.799,0;8.4103,-5.433,0;7.9103,-6.299,0;7.5442,-4.933,0;7.0442,-5.799,0;6.6782,-4.433,0;6.1782,-5.299,0;5.8122,-3.933,0;5.3122,-4.799,0;4.9462,-3.433,0;4.4462,-4.299,0;4.0801,-2.933,0;3.5801,-3.799,0;3.2141,-2.433,0;2.7141,-3.299,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;1.4821,-1.433,0;-.25,1.299,0;
Duplicates	ChEBI180078;ChEBI180079_s0;ChEBI180082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180078.sdf