CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32023 (9985)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey SUWYPNNPLSRNPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 5.0968

PSA 40.46

MR 98.6816

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.07704

PM7_Total_Energy_ev -3505.8983

PM7_Electronic_Energy_ev -28637.10074

PM7_Dipole_Debye 3.03069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.025

PM7_LUMO_Energy_ev 0.908

PM7_COSMO_Area_square_ang 378.75

PM7_COSMO_Volue_cubic_ang 458.84

PM7_Electron_Affinity_ev -0.908

PM7_Ionization_Energy_ev 9.025

PM7_Energy_Gap_ev 9.933

PM7_Global_Hardness_ev 4.9665

PM7_Global_Softness_ev 0.20134903855834088

PM7_Chemical_Potential_ev -4.0585

PM7_Electronigativity_ev 4.0585

PM7_Back_Donation_Energy_ev -1.241625

PM7_Electrophilicity_ev 1.658252516862982

OPENEYE_Name (2~{Z},6~{E})-2-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-6-methyl-octa-2,6-diene-1,8-diol

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCO)C)CO)C

Canonical_SMILES OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)CO)C

InChI 1/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3

InChI_3D 1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-

AuxInfo 1/0/N:9,10,11,12,13,14,15,1,17,2,19,18,3,4,16,20,5,6,8,7,21,22/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s8;s1;s2;s3;s4;s6s13;s7s14;s8s15;s7;s16;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-2.5,2.5981,0;-5,0,0;-6,-3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-7.5,-2.5981,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-5,-3.4641,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-3.5,-.866,0;-4,-3.4641,0;-3,-1.7321,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-6.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-8,-2.5981,0;-.067,1.116,0;-.933,.616,0;-2.567,1.4821,0;-3.433,1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-5,-2.9641,0;-5,-3.9641,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,1.116,0;-3.067,.616,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-3.067,-.616,0;-3.933,-1.116,0;-3.75,-3.0311,0;-2.5,-1.7321,0;

Duplicates ChEBI32023

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	SUWYPNNPLSRNPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	5.0968
PSA	40.46
MR	98.6816
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.07704
PM7_Total_Energy_ev	-3505.8983
PM7_Electronic_Energy_ev	-28637.10074
PM7_Dipole_Debye	3.03069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.025
PM7_LUMO_Energy_ev	0.908
PM7_COSMO_Area_square_ang	378.75
PM7_COSMO_Volue_cubic_ang	458.84
PM7_Electron_Affinity_ev	-0.908
PM7_Ionization_Energy_ev	9.025
PM7_Energy_Gap_ev	9.933
PM7_Global_Hardness_ev	4.9665
PM7_Global_Softness_ev	0.20134903855834088
PM7_Chemical_Potential_ev	-4.0585
PM7_Electronigativity_ev	4.0585
PM7_Back_Donation_Energy_ev	-1.241625
PM7_Electrophilicity_ev	1.658252516862982
OPENEYE_Name	(2~{Z},6~{E})-2-[(3~{E})-4,8-dimethylnona-3,7-dienyl]-6-methyl-octa-2,6-diene-1,8-diol
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCO)C)CO)C
Canonical_SMILES	OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)CO)C
InChI	1/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3
InChI_3D	1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13-
AuxInfo	1/0/N:9,10,11,12,13,14,15,1,17,2,19,18,3,4,16,20,5,6,8,7,21,22/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;s5;s5;s6;s8;s1;s2;s3;s4;s6s13;s7s14;s8s15;s7;s16;s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-2.5,2.5981,0;-5,0,0;-6,-3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-4,0,0;-6.5,-2.5981,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-7.5,-2.5981,0;-.5,.866,0;-3,1.7321,0;-5.5,-.866,0;-5,-3.4641,0;-1,1.7321,0;-3.5,.866,0;-6,-1.7321,0;-3.5,-.866,0;-4,-3.4641,0;-3,-1.7321,0;.5,0,0;-2.75,3.0311,0;-5.25,.433,0;-6.25,-3.8971,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-7.5,-3.0981,0;-7.5,-2.0981,0;-8,-2.5981,0;-.067,1.116,0;-.933,.616,0;-2.567,1.4821,0;-3.433,1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-5,-2.9641,0;-5,-3.9641,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,1.116,0;-3.067,.616,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-3.067,-.616,0;-3.933,-1.116,0;-3.75,-3.0311,0;-2.5,-1.7321,0;
Duplicates	ChEBI32023
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32023.sdf