CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184466 (99179)

Formula C₂₁H₃₈O₄

MW 354.53

InChIKey GFBJXFMJWQHQJC-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 20

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.68

logP 6.1994

PSA 74.6

MR 106.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.1159

PM7_Total_Energy_ev -4275.87378

PM7_Electronic_Energy_ev -31573.88415

PM7_Dipole_Debye 3.18481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.801

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 465.47

PM7_COSMO_Volue_cubic_ang 498.18

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 10.801

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -5.6485

PM7_Electronigativity_ev 5.6485

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 3.0961234594856863

OPENEYE_Name (2~{R})-2-hexadecyl-3-methylene-butanedioic acid

SMILES C=C(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC

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

InChI 1/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h19H,2-17H2,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h19H,2-17H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1

AuxInfo 1/1/N:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,2,21,3,4,22,24,23,25/E:(22,23)(24,25)/F:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,2,21,3,4,24,22,25,23/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2s4s20;d3;d4;s3;s4;s1;s1;s5;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;s24;s25;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-12.3564,-8.866,0;-11.4904,-8.366,0;-10.6244,-7.866,0;-9.7583,-7.366,0;-8.8923,-6.866,0;-8.0263,-6.366,0;-7.1603,-5.866,0;-6.2942,-5.366,0;-5.4282,-4.866,0;-4.5622,-4.366,0;-3.6962,-3.866,0;-2.8301,-3.366,0;-1.9641,-2.866,0;-1.0981,-2.366,0;-.2321,-1.866,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-12.6064,-8.433,0;-12.1064,-9.299,0;-12.7894,-9.116,0;-11.2404,-8.799,0;-11.7404,-7.933,0;-10.3744,-8.299,0;-10.8744,-7.433,0;-9.5083,-7.799,0;-10.0083,-6.933,0;-8.6423,-7.299,0;-9.1423,-6.433,0;-7.7763,-6.799,0;-8.2763,-5.933,0;-6.9103,-6.299,0;-7.4103,-5.433,0;-6.5442,-4.933,0;-6.0442,-5.799,0;-5.6782,-4.433,0;-5.1782,-5.299,0;-4.8122,-3.933,0;-4.3122,-4.799,0;-3.9462,-3.433,0;-3.4462,-4.299,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-2.2141,-2.433,0;-1.7141,-3.299,0;-1.3481,-1.933,0;-.8481,-2.799,0;-.4821,-1.433,0;.0179,-2.299,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;

Duplicates ChEBI184466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.sdf

Formula	C₂₁H₃₈O₄
MW	354.53
InChIKey	GFBJXFMJWQHQJC-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	20
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.68
logP	6.1994
PSA	74.6
MR	106.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.1159
PM7_Total_Energy_ev	-4275.87378
PM7_Electronic_Energy_ev	-31573.88415
PM7_Dipole_Debye	3.18481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.801
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	465.47
PM7_COSMO_Volue_cubic_ang	498.18
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	10.801
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-5.6485
PM7_Electronigativity_ev	5.6485
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	3.0961234594856863
OPENEYE_Name	(2~{R})-2-hexadecyl-3-methylene-butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[C@H](C(=C)C(=O)O)C(=O)O
InChI	1/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h19H,2-17H2,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h19H,2-17H2,1H3,(H,22,23)(H,24,25)/t19-/m1/s1
AuxInfo	1/1/N:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,2,21,3,4,22,24,23,25/E:(22,23)(24,25)/F:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,2,21,3,4,24,22,25,23/rA:63cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s2s4s20;d3;d4;s3;s4;s1;s1;s5;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;s24;s25;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-12.3564,-8.866,0;-11.4904,-8.366,0;-10.6244,-7.866,0;-9.7583,-7.366,0;-8.8923,-6.866,0;-8.0263,-6.366,0;-7.1603,-5.866,0;-6.2942,-5.366,0;-5.4282,-4.866,0;-4.5622,-4.366,0;-3.6962,-3.866,0;-2.8301,-3.366,0;-1.9641,-2.866,0;-1.0981,-2.366,0;-.2321,-1.866,0;.634,-1.366,0;1.5,-.866,0;2.5,.866,0;3,-1.7321,0;1,1.7321,0;1.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;-12.6064,-8.433,0;-12.1064,-9.299,0;-12.7894,-9.116,0;-11.2404,-8.799,0;-11.7404,-7.933,0;-10.3744,-8.299,0;-10.8744,-7.433,0;-9.5083,-7.799,0;-10.0083,-6.933,0;-8.6423,-7.299,0;-9.1423,-6.433,0;-7.7763,-6.799,0;-8.2763,-5.933,0;-6.9103,-6.299,0;-7.4103,-5.433,0;-6.5442,-4.933,0;-6.0442,-5.799,0;-5.6782,-4.433,0;-5.1782,-5.299,0;-4.8122,-3.933,0;-4.3122,-4.799,0;-3.9462,-3.433,0;-3.4462,-4.299,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-2.2141,-2.433,0;-1.7141,-3.299,0;-1.3481,-1.933,0;-.8481,-2.799,0;-.4821,-1.433,0;.0179,-2.299,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;
Duplicates	ChEBI184466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184466.sdf