CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14187_s0 (11849)

Formula C₁₀H₂₀O₂

MW 172.27

InChIKey WPFVBOQKRVRMJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.1527

PSA 37.3

MR 51.5838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.18839

PM7_Total_Energy_ev -2089.85848

PM7_Electronic_Energy_ev -12131.56634

PM7_Dipole_Debye 5.01269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev 0.643

PM7_COSMO_Area_square_ang 238.54

PM7_COSMO_Volue_cubic_ang 251.21

PM7_Electron_Affinity_ev -0.643

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 10.73

PM7_Global_Hardness_ev 5.365

PM7_Global_Softness_ev 0.1863932898415657

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -1.34125

PM7_Electrophilicity_ev 2.0780320596458526

OPENEYE_Name (3~{S})-7-hydroxy-3,7-dimethyl-octanal

SMILES C(=O)CC(C)CCCC(C)(C)O

Canonical_SMILES O=CC[C@H](CCCC(O)(C)C)C

InChI 1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3

InChI_3D 1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m0/s1

AuxInfo 1/0/N:2,3,4,6,7,5,8,1,9,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5s7;s3s4s8;d1;s10;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1.866,-1.2321,0;-1.2321,1.866,0;-1.5981,3.2321,0;-.5,-.866,0;-3.0981,.634,0;-2.2321,.134,0;-2.5981,1.5,0;-1.366,-.366,0;-2.0981,2.366,0;1,0,0;-2.9641,2.866,0;-.25,.433,0;-2.299,-.9821,0;-1.433,-1.4821,0;-2.116,-1.6651,0;-1.4821,1.433,0;-.9821,2.299,0;-.799,1.616,0;-2.0311,3.4821,0;-1.3481,3.6651,0;-1.1651,2.9821,0;-.067,-1.116,0;-.75,-1.299,0;-3.5311,.884,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-2.1651,1.25,0;-3.0311,1.75,0;-1.116,.067,0;-2.9641,3.366,0;

Duplicates DB14187_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.sdf

Formula	C₁₀H₂₀O₂
MW	172.27
InChIKey	WPFVBOQKRVRMJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.1527
PSA	37.3
MR	51.5838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.18839
PM7_Total_Energy_ev	-2089.85848
PM7_Electronic_Energy_ev	-12131.56634
PM7_Dipole_Debye	5.01269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	0.643
PM7_COSMO_Area_square_ang	238.54
PM7_COSMO_Volue_cubic_ang	251.21
PM7_Electron_Affinity_ev	-0.643
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	10.73
PM7_Global_Hardness_ev	5.365
PM7_Global_Softness_ev	0.1863932898415657
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-1.34125
PM7_Electrophilicity_ev	2.0780320596458526
OPENEYE_Name	(3~{S})-7-hydroxy-3,7-dimethyl-octanal
SMILES	C(=O)CC(C)CCCC(C)(C)O
Canonical_SMILES	O=CC[C@H](CCCC(O)(C)C)C
InChI	1/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChI_3D	1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/t9-/m0/s1
AuxInfo	1/0/N:2,3,4,6,7,5,8,1,9,10,11,12/E:(2,3)/rA:32cCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s5s7;s3s4s8;d1;s10;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;/rC:;-1.866,-1.2321,0;-1.2321,1.866,0;-1.5981,3.2321,0;-.5,-.866,0;-3.0981,.634,0;-2.2321,.134,0;-2.5981,1.5,0;-1.366,-.366,0;-2.0981,2.366,0;1,0,0;-2.9641,2.866,0;-.25,.433,0;-2.299,-.9821,0;-1.433,-1.4821,0;-2.116,-1.6651,0;-1.4821,1.433,0;-.9821,2.299,0;-.799,1.616,0;-2.0311,3.4821,0;-1.3481,3.6651,0;-1.1651,2.9821,0;-.067,-1.116,0;-.75,-1.299,0;-3.5311,.884,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-2.1651,1.25,0;-3.0311,1.75,0;-1.116,.067,0;-2.9641,3.366,0;
Duplicates	DB14187_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14187_s0.sdf