CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104036_t0 (4159)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey VTAGFWIDVJLOLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.2094

PSA 41.82

MR 50.4025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.19664

PM7_Total_Energy_ev -2110.1442

PM7_Electronic_Energy_ev -11419.08635

PM7_Dipole_Debye 2.77964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.019

PM7_COSMO_Area_square_ang 236.6

PM7_COSMO_Volue_cubic_ang 238.71

PM7_Electron_Affinity_ev 0.019

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 9.376

PM7_Global_Hardness_ev 4.688

PM7_Global_Softness_ev 0.21331058020477817

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.172

PM7_Electrophilicity_ev 2.363038502559727

OPENEYE_Name (~{E},1~{E})-7-methoxy-2-methyl-hept-2-enal oxime

SMILES C(=C(C=NO)C)CCCCOC

Canonical_SMILES C/C(=CCCCCOC)/C=N/O

InChI 1/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h6,8,11H,3-5,7H2,1-2H3

InChI_3D 1S/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h6,8,11H,3-5,7H2,1-2H3/b9-6+,10-8+

AuxInfo 1/0/N:4,5,7,6,8,1,9,2,3,10,11,12/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;w1s2;s3;;s1;s6;s7;s8;w2;s10;s5s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;0,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;-3,5.1962,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,-1.7321,0;1.5,-2.5981,0;-2.5,4.3301,0;.5,0,0;-.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.567,3.7141,0;-2.433,3.2141,0;2,-2.5981,0;

Duplicates CHEMBL104036_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	VTAGFWIDVJLOLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.2094
PSA	41.82
MR	50.4025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.19664
PM7_Total_Energy_ev	-2110.1442
PM7_Electronic_Energy_ev	-11419.08635
PM7_Dipole_Debye	2.77964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.019
PM7_COSMO_Area_square_ang	236.6
PM7_COSMO_Volue_cubic_ang	238.71
PM7_Electron_Affinity_ev	0.019
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	9.376
PM7_Global_Hardness_ev	4.688
PM7_Global_Softness_ev	0.21331058020477817
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.172
PM7_Electrophilicity_ev	2.363038502559727
OPENEYE_Name	(~{E},1~{E})-7-methoxy-2-methyl-hept-2-enal oxime
SMILES	C(=C(C=NO)C)CCCCOC
Canonical_SMILES	C/C(=CCCCCOC)/C=N/O
InChI	1/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h6,8,11H,3-5,7H2,1-2H3
InChI_3D	1S/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h6,8,11H,3-5,7H2,1-2H3/b9-6+,10-8+
AuxInfo	1/0/N:4,5,7,6,8,1,9,2,3,10,11,12/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;w1s2;s3;;s1;s6;s7;s8;w2;s10;s5s9;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;0,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;-3,5.1962,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2,3.4641,0;1,-1.7321,0;1.5,-2.5981,0;-2.5,4.3301,0;.5,0,0;-.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.567,3.7141,0;-2.433,3.2141,0;2,-2.5981,0;
Duplicates	CHEMBL104036_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t0.sdf