CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06912 (6240)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey WRPMDTWVLJJHMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 2.3655

PSA 68.28

MR 74.071

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.05598

PM7_Total_Energy_ev -3292.18908

PM7_Electronic_Energy_ev -22551.81153

PM7_Dipole_Debye 7.90377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 292.64

PM7_COSMO_Volue_cubic_ang 354.85

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 9.089

PM7_Global_Hardness_ev 4.5445

PM7_Global_Softness_ev 0.22004620970403785

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -1.136125

PM7_Electrophilicity_ev 2.9710212619650127

OPENEYE_Name (3~{Z},7~{Z})-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde

SMILES C(=C(C=O)CCC=O)CCC(=CCCCC=O)C=O

Canonical_SMILES O=CCCC/C=C(/CC/C=C(/CCC=O)C=O)C=O

InChI 1/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2

InChI_3D 1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6-,15-8-

AuxInfo 1/0/N:15,10,12,9,11,2,13,1,14,6,5,4,3,8,7,19,18,17,16/rA:39nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1s3;w2s4;s1;s2;s5;s6;s8s9;s7s11;s10s12;d3;d4;d5;d6;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-2.5,2.5981,0;-1.5,-.866,0;-1,3.4641,0;1,-3.4641,0;-4.5,-.866,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-3,1.7321,0;.5,-2.5981,0;-4,0,0;-1,1.7321,0;0,-1.7321,0;-3.5,.866,0;-2,-1.7321,0;0,3.4641,0;2,-3.4641,0;-5.5,-.866,0;.5,0,0;-2.75,3.0311,0;-1.75,-.433,0;-1.25,3.8971,0;.75,-3.8971,0;-4.25,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.567,1.4821,0;-3.433,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,.25,0;-3.567,-.25,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-3.067,.616,0;-3.933,1.116,0;

Duplicates DB06912

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	WRPMDTWVLJJHMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	2.3655
PSA	68.28
MR	74.071
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.05598
PM7_Total_Energy_ev	-3292.18908
PM7_Electronic_Energy_ev	-22551.81153
PM7_Dipole_Debye	7.90377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	292.64
PM7_COSMO_Volue_cubic_ang	354.85
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	9.089
PM7_Global_Hardness_ev	4.5445
PM7_Global_Softness_ev	0.22004620970403785
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-1.136125
PM7_Electrophilicity_ev	2.9710212619650127
OPENEYE_Name	(3~{Z},7~{Z})-undeca-3,7-diene-1,3,7,11-tetracarbaldehyde
SMILES	C(=C(C=O)CCC=O)CCC(=CCCCC=O)C=O
Canonical_SMILES	O=CCCC/C=C(/CC/C=C(/CCC=O)C=O)C=O
InChI	1/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2
InChI_3D	1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6-,15-8-
AuxInfo	1/0/N:15,10,12,9,11,2,13,1,14,6,5,4,3,8,7,19,18,17,16/rA:39nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;w1s3;w2s4;s1;s2;s5;s6;s8s9;s7s11;s10s12;d3;d4;d5;d6;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-2.5,2.5981,0;-1.5,-.866,0;-1,3.4641,0;1,-3.4641,0;-4.5,-.866,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-3,1.7321,0;.5,-2.5981,0;-4,0,0;-1,1.7321,0;0,-1.7321,0;-3.5,.866,0;-2,-1.7321,0;0,3.4641,0;2,-3.4641,0;-5.5,-.866,0;.5,0,0;-2.75,3.0311,0;-1.75,-.433,0;-1.25,3.8971,0;.75,-3.8971,0;-4.25,-1.299,0;-.933,.616,0;-.067,1.116,0;-2.567,1.4821,0;-3.433,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-4.433,.25,0;-3.567,-.25,0;-.567,1.9821,0;-1.433,1.4821,0;-.433,-1.9821,0;.433,-1.4821,0;-3.067,.616,0;-3.933,1.116,0;
Duplicates	DB06912
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06912.sdf