CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06901 (6225)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey NEWBFDLFXDTFGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

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 1.25

logP 1.5386

PSA 37.3

MR 48.9578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.76417

PM7_Total_Energy_ev -2034.6014

PM7_Electronic_Energy_ev -11819.99346

PM7_Dipole_Debye 3.48278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 215.1

PM7_COSMO_Volue_cubic_ang 232.62

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 10.66

PM7_Global_Hardness_ev 5.33

PM7_Global_Softness_ev 0.18761726078799248

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.3325

PM7_Electrophilicity_ev 1.8979365853658536

OPENEYE_Name (2~{R})-2-[(1~{R},2~{S})-2-hydroxycyclopentyl]pent-4-enal

SMILES C=CCC(C=O)C1CCCC1O

Canonical_SMILES C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O

InChI 1/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2

InChI_3D 1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1

AuxInfo 1/0/N:1,2,4,9,5,6,3,10,7,8,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6s7;s2;s3s7s9;d3;s8;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:-2.709,5.2757,0;-3.016,4.324,0;-.9328,3.5113,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.3452,3.5823,0;-1.6745,2.8406,0;.0189,3.2043,0;-2.9071,.2411,0;-3.0444,5.6465,0;-2.2201,5.3807,0;-3.5048,4.219,0;-1.0378,4.0002,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-3.3114,.5353,0;

Duplicates DB06901

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	NEWBFDLFXDTFGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
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	1.25
logP	1.5386
PSA	37.3
MR	48.9578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.76417
PM7_Total_Energy_ev	-2034.6014
PM7_Electronic_Energy_ev	-11819.99346
PM7_Dipole_Debye	3.48278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	215.1
PM7_COSMO_Volue_cubic_ang	232.62
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	10.66
PM7_Global_Hardness_ev	5.33
PM7_Global_Softness_ev	0.18761726078799248
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.3325
PM7_Electrophilicity_ev	1.8979365853658536
OPENEYE_Name	(2~{R})-2-[(1~{R},2~{S})-2-hydroxycyclopentyl]pent-4-enal
SMILES	C=CCC(C=O)C1CCCC1O
Canonical_SMILES	C=CC[C@H]([C@H]1CCC[C@@H]1O)C=O
InChI	1/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2
InChI_3D	1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
AuxInfo	1/0/N:1,2,4,9,5,6,3,10,7,8,11,12/rA:28cCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;s5;s6s7;s2;s3s7s9;d3;s8;s1;s1;s2;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s12;/rC:-2.709,5.2757,0;-3.016,4.324,0;-.9328,3.5113,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.3452,3.5823,0;-1.6745,2.8406,0;.0189,3.2043,0;-2.9071,.2411,0;-3.0444,5.6465,0;-2.2201,5.3807,0;-3.5048,4.219,0;-1.0378,4.0002,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-2.0453,2.5052,0;-3.3114,.5353,0;
Duplicates	DB06901
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06901.sdf