CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183001 (97887)

Formula C₁₉H₃₄O₄

MW 326.48

InChIKey CJCOOGIIQHVIQI-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 14

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 5.69

logP 5.4192

PSA 74.6

MR 96.5166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.68605

PM7_Total_Energy_ev -3975.92897

PM7_Electronic_Energy_ev -28639.00469

PM7_Dipole_Debye 3.02491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.821

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 423.5

PM7_COSMO_Volue_cubic_ang 453.66

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 10.821

PM7_Energy_Gap_ev 10.277

PM7_Global_Hardness_ev 5.1385

PM7_Global_Softness_ev 0.19460932178651358

PM7_Chemical_Potential_ev -5.6825

PM7_Electronigativity_ev 5.6825

PM7_Back_Donation_Energy_ev -1.284625

PM7_Electrophilicity_ev 3.142045952126107

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

SMILES C=C(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC

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

InChI 1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h17H,2-15H2,1H3,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h17H,2-15H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1

AuxInfo 1/1/N:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,2,19,3,4,20,22,21,23/E:(20,21)(22,23)/F:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,2,19,3,4,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2s4s18;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;s22;s23;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-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;-10.3744,-8.299,0;-10.8744,-7.433,0;-11.0574,-8.116,0;-10.0083,-6.933,0;-9.5083,-7.799,0;-9.1423,-6.433,0;-8.6423,-7.299,0;-8.2763,-5.933,0;-7.7763,-6.799,0;-7.4103,-5.433,0;-6.9103,-6.299,0;-6.5442,-4.933,0;-6.0442,-5.799,0;-5.1782,-5.299,0;-5.6782,-4.433,0;-4.3122,-4.799,0;-4.8122,-3.933,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-2.5801,-3.799,0;-3.0801,-2.933,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.8481,-2.799,0;-1.3481,-1.933,0;.0179,-2.299,0;-.4821,-1.433,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;

Duplicates ChEBI183001

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.sdf

Formula	C₁₉H₃₄O₄
MW	326.48
InChIKey	CJCOOGIIQHVIQI-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	14
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	5.69
logP	5.4192
PSA	74.6
MR	96.5166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.68605
PM7_Total_Energy_ev	-3975.92897
PM7_Electronic_Energy_ev	-28639.00469
PM7_Dipole_Debye	3.02491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.821
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	423.5
PM7_COSMO_Volue_cubic_ang	453.66
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	10.821
PM7_Energy_Gap_ev	10.277
PM7_Global_Hardness_ev	5.1385
PM7_Global_Softness_ev	0.19460932178651358
PM7_Chemical_Potential_ev	-5.6825
PM7_Electronigativity_ev	5.6825
PM7_Back_Donation_Energy_ev	-1.284625
PM7_Electrophilicity_ev	3.142045952126107
OPENEYE_Name	(3~{R})-2-methylene-3-tetradecyl-butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC[C@H](C(=C)C(=O)O)C(=O)O
InChI	1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h17H,2-15H2,1H3,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h17H,2-15H2,1H3,(H,20,21)(H,22,23)/t17-/m1/s1
AuxInfo	1/1/N:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,2,19,3,4,20,22,21,23/E:(20,21)(22,23)/F:5,1,6,7,8,9,10,11,12,13,14,15,16,17,18,2,19,3,4,22,20,23,21/rA:57cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s2s4s18;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;s22;s23;/rC:;1,0,0;1.5,.866,0;2,-1.7321,0;-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;-10.3744,-8.299,0;-10.8744,-7.433,0;-11.0574,-8.116,0;-10.0083,-6.933,0;-9.5083,-7.799,0;-9.1423,-6.433,0;-8.6423,-7.299,0;-8.2763,-5.933,0;-7.7763,-6.799,0;-7.4103,-5.433,0;-6.9103,-6.299,0;-6.5442,-4.933,0;-6.0442,-5.799,0;-5.1782,-5.299,0;-5.6782,-4.433,0;-4.3122,-4.799,0;-4.8122,-3.933,0;-3.4462,-4.299,0;-3.9462,-3.433,0;-2.5801,-3.799,0;-3.0801,-2.933,0;-1.7141,-3.299,0;-2.2141,-2.433,0;-.8481,-2.799,0;-1.3481,-1.933,0;.0179,-2.299,0;-.4821,-1.433,0;.384,-.933,0;.884,-1.799,0;1.933,-.616,0;1.25,2.1651,0;1.75,-3.0311,0;
Duplicates	ChEBI183001
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183001.sdf