CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184229_s0 (98959)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey BQGIGMHUCMNPDK-VVKINWOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

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 5.62

logP 5.9754

PSA 74.6

MR 105.657

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.4675

PM7_Total_Energy_ev -4248.06386

PM7_Electronic_Energy_ev -34855.04957

PM7_Dipole_Debye 2.87132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 429.83

PM7_COSMO_Volue_cubic_ang 494.3

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.8365130163511187

OPENEYE_Name (2~{S})-2-[(~{Z})-hexadec-7-enyl]-3-methylene-butanedioic acid

SMILES C=C(C(=O)O)C(C(=O)O)CCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O

InChI 1/C21H36O4/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/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/f/h22,24H

InChI_3D 1S/C21H36O4/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/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10-/t19-/m0/s1

AuxInfo 1/1/N:7,1,10,13,16,17,14,11,8,2,3,9,12,15,18,19,20,4,21,5,6,22,24,23,25/E:(22,23)(24,25)/F:7,1,10,13,16,17,14,11,8,2,3,9,12,15,18,19,20,4,21,5,6,24,22,25,23/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s4;;;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s4s6s20;d5;d6;s5;s6;s1;s1;s2;s3;s7;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:;-5.4282,-3.866,0;-4.5622,-4.366,0;1,0,0;1.5,.866,0;2,-1.7321,0;-5.4282,4.134,0;-5.4282,-2.866,0;-3.6962,-3.866,0;-5.4282,3.134,0;-5.4282,-1.866,0;-2.8301,-3.366,0;-5.4282,2.134,0;-5.4282,-.866,0;-1.9641,-2.866,0;-5.4282,1.134,0;-5.4282,.134,0;-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;-5.8612,-4.116,0;-4.5622,-4.866,0;-4.9282,4.134,0;-5.9282,4.134,0;-5.4282,4.634,0;-4.9282,-2.866,0;-5.9282,-2.866,0;-3.9462,-3.433,0;-3.4462,-4.299,0;-5.9282,3.134,0;-4.9282,3.134,0;-4.9282,-1.866,0;-5.9282,-1.866,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-5.9282,2.134,0;-4.9282,2.134,0;-4.9282,-.866,0;-5.9282,-.866,0;-2.2141,-2.433,0;-1.7141,-3.299,0;-5.9282,1.134,0;-4.9282,1.134,0;-4.9282,.134,0;-5.9282,.134,0;-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 ChEBI184229_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	BQGIGMHUCMNPDK-VVKINWOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
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	5.62
logP	5.9754
PSA	74.6
MR	105.657
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.4675
PM7_Total_Energy_ev	-4248.06386
PM7_Electronic_Energy_ev	-34855.04957
PM7_Dipole_Debye	2.87132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	429.83
PM7_COSMO_Volue_cubic_ang	494.3
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.8365130163511187
OPENEYE_Name	(2~{S})-2-[(~{Z})-hexadec-7-enyl]-3-methylene-butanedioic acid
SMILES	C=C(C(=O)O)C(C(=O)O)CCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC[C@@H](C(=C)C(=O)O)C(=O)O
InChI	1/C21H36O4/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/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/f/h22,24H
InChI_3D	1S/C21H36O4/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/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10-/t19-/m0/s1
AuxInfo	1/1/N:7,1,10,13,16,17,14,11,8,2,3,9,12,15,18,19,20,4,21,5,6,22,24,23,25/E:(22,23)(24,25)/F:7,1,10,13,16,17,14,11,8,2,3,9,12,15,18,19,20,4,21,5,6,24,22,25,23/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s4;;;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s18;s19;s4s6s20;d5;d6;s5;s6;s1;s1;s2;s3;s7;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:;-5.4282,-3.866,0;-4.5622,-4.366,0;1,0,0;1.5,.866,0;2,-1.7321,0;-5.4282,4.134,0;-5.4282,-2.866,0;-3.6962,-3.866,0;-5.4282,3.134,0;-5.4282,-1.866,0;-2.8301,-3.366,0;-5.4282,2.134,0;-5.4282,-.866,0;-1.9641,-2.866,0;-5.4282,1.134,0;-5.4282,.134,0;-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;-5.8612,-4.116,0;-4.5622,-4.866,0;-4.9282,4.134,0;-5.9282,4.134,0;-5.4282,4.634,0;-4.9282,-2.866,0;-5.9282,-2.866,0;-3.9462,-3.433,0;-3.4462,-4.299,0;-5.9282,3.134,0;-4.9282,3.134,0;-4.9282,-1.866,0;-5.9282,-1.866,0;-3.0801,-2.933,0;-2.5801,-3.799,0;-5.9282,2.134,0;-4.9282,2.134,0;-4.9282,-.866,0;-5.9282,-.866,0;-2.2141,-2.433,0;-1.7141,-3.299,0;-5.9282,1.134,0;-4.9282,1.134,0;-4.9282,.134,0;-5.9282,.134,0;-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	ChEBI184229_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184229_s0.sdf