CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03736 (4021)

Formula C₇H₁₂O

MW 112.17

InChIKey NOQCSSAEKDLHCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.6215

PSA 17.07

MR 33.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.97136

PM7_Total_Energy_ev -1316.35975

PM7_Electronic_Energy_ev -6248.16346

PM7_Dipole_Debye 2.86953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.032

PM7_LUMO_Energy_ev 0.604

PM7_COSMO_Area_square_ang 164.26

PM7_COSMO_Volue_cubic_ang 163.32

PM7_Electron_Affinity_ev -0.604

PM7_Ionization_Energy_ev 10.032

PM7_Energy_Gap_ev 10.636

PM7_Global_Hardness_ev 5.318

PM7_Global_Softness_ev 0.188040616773223

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -1.3295

PM7_Electrophilicity_ev 2.08930011282437

OPENEYE_Name (2~{S})-3-cyclopropyl-2-methyl-propanal

SMILES C(=O)C(C)CC1CC1

Canonical_SMILES O=C[C@H](CC1CC1)C

InChI 1/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3

InChI_3D 1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:5,2,3,6,1,7,4,8/E:(2,3)/rA:20cCCCCCCCOHHHHHHHHHHHH/rB:;s2;s2s3;;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;/rC:-2.2498,1.8688,0;;1,0,0;.5,.8682,0;-2.3735,3.2776,0;-.841,1.9926,0;-1.6073,2.6351,0;-3.2346,2.0421,0;-2.0786,1.399,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-2.7567,3.5989,0;-1.1622,1.6095,0;-.5197,2.3757,0;-1.286,3.0182,0;

Duplicates DB03736

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.sdf

Formula	C₇H₁₂O
MW	112.17
InChIKey	NOQCSSAEKDLHCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.6215
PSA	17.07
MR	33.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.97136
PM7_Total_Energy_ev	-1316.35975
PM7_Electronic_Energy_ev	-6248.16346
PM7_Dipole_Debye	2.86953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.032
PM7_LUMO_Energy_ev	0.604
PM7_COSMO_Area_square_ang	164.26
PM7_COSMO_Volue_cubic_ang	163.32
PM7_Electron_Affinity_ev	-0.604
PM7_Ionization_Energy_ev	10.032
PM7_Energy_Gap_ev	10.636
PM7_Global_Hardness_ev	5.318
PM7_Global_Softness_ev	0.188040616773223
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-1.3295
PM7_Electrophilicity_ev	2.08930011282437
OPENEYE_Name	(2~{S})-3-cyclopropyl-2-methyl-propanal
SMILES	C(=O)C(C)CC1CC1
Canonical_SMILES	O=C[C@H](CC1CC1)C
InChI	1/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3
InChI_3D	1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:5,2,3,6,1,7,4,8/E:(2,3)/rA:20cCCCCCCCOHHHHHHHHHHHH/rB:;s2;s2s3;;s4;s1s5s6;d1;s1;s2;s2;s3;s3;s4;s5;s5;s5;s6;s6;s7;/rC:-2.2498,1.8688,0;;1,0,0;.5,.8682,0;-2.3735,3.2776,0;-.841,1.9926,0;-1.6073,2.6351,0;-3.2346,2.0421,0;-2.0786,1.399,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-2.7567,3.5989,0;-1.1622,1.6095,0;-.5197,2.3757,0;-1.286,3.0182,0;
Duplicates	DB03736
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03736.sdf