CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104036_t1 (4160)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey ZXAHERTXESXQRJ-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 6

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 2.8634

PSA 38.66

MR 50.726

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.29197

PM7_Total_Energy_ev -2109.3503

PM7_Electronic_Energy_ev -11796.13098

PM7_Dipole_Debye 5.49213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.097

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 230.8

PM7_COSMO_Volue_cubic_ang 240.47

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 9.097

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.121538871106734

OPENEYE_Name (~{E})-7-methoxy-2-methyl-1-nitroso-hept-1-ene

SMILES C(C(=CN=O)C)CCCCOC

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

InChI 1/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h8H,3-7H2,1-2H3

InChI_3D 1S/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h8H,3-7H2,1-2H3/b9-8+

AuxInfo 1/0/N:4,5,7,6,8,1,9,2,3,10,11,12/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s1w2;s3;;s1;s6;s7;s8;s2;d10;s5s9;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;-2,-4,0;-1,0,0;-2,0,0;-2,-1,0;-2,-2,0;2.5,-.866,0;3,-1.7321,0;-2,-3,0;0,-.5,0;0,.5,0;1.25,-1.299,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.5,-4,0;-2.5,-4,0;-2,-4.5,0;-1,-.5,0;-1,.5,0;-2,.5,0;-2.5,0,0;-1.5,-1,0;-2.5,-1,0;-1.5,-2,0;-2.5,-2,0;

Duplicates CHEMBL104036_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	ZXAHERTXESXQRJ-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	6
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	2.8634
PSA	38.66
MR	50.726
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.29197
PM7_Total_Energy_ev	-2109.3503
PM7_Electronic_Energy_ev	-11796.13098
PM7_Dipole_Debye	5.49213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.097
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	230.8
PM7_COSMO_Volue_cubic_ang	240.47
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	9.097
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.121538871106734
OPENEYE_Name	(~{E})-7-methoxy-2-methyl-1-nitroso-hept-1-ene
SMILES	C(C(=CN=O)C)CCCCOC
Canonical_SMILES	COCCCCC/C(=C/N=O)/C
InChI	1/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h8H,3-7H2,1-2H3
InChI_3D	1S/C9H17NO2/c1-9(8-10-11)6-4-3-5-7-12-2/h8H,3-7H2,1-2H3/b9-8+
AuxInfo	1/0/N:4,5,7,6,8,1,9,2,3,10,11,12/rA:29nCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;s1w2;s3;;s1;s6;s7;s8;s2;d10;s5s9;s1;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.5,-.866,0;1,0,0;1.5,.866,0;-2,-4,0;-1,0,0;-2,0,0;-2,-1,0;-2,-2,0;2.5,-.866,0;3,-1.7321,0;-2,-3,0;0,-.5,0;0,.5,0;1.25,-1.299,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;-1.5,-4,0;-2.5,-4,0;-2,-4.5,0;-1,-.5,0;-1,.5,0;-2,.5,0;-2.5,0,0;-1.5,-1,0;-2.5,-1,0;-1.5,-2,0;-2.5,-2,0;
Duplicates	CHEMBL104036_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104036_t1.sdf