CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107728_s0_t0 (8267)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey RQFFGMOFTJNZNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

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 2.22

logP 2.2094

PSA 41.82

MR 53.0955

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.63041

PM7_Total_Energy_ev -2233.07612

PM7_Electronic_Energy_ev -12689.08453

PM7_Dipole_Debye 2.02074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 237.5

PM7_COSMO_Volue_cubic_ang 243.49

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.33

PM7_Global_Hardness_ev 4.665

PM7_Global_Softness_ev 0.21436227224008575

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.16625

PM7_Electrophilicity_ev 2.392885852090032

OPENEYE_Name (1~{E},4~{S})-4-(2-methoxyethyl)cyclohexene-1-carbaldehyde oxime

SMILES C1=C(CCC(C1)CCOC)C=NO

Canonical_SMILES COCC[C@H]1CCC(=CC1)/C=N/O

InChI 1/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h4,8-9,12H,2-3,5-7H2,1H3

InChI_3D 1S/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h4,8-9,12H,2-3,5-7H2,1H3/b11-8+/t9-/m1/s1

AuxInfo 1/0/N:8,4,6,1,5,9,10,3,7,2,11,12,13/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;s7;s9;w3;s11;s8s10;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.299,-2.75,0;

Duplicates CHEMBL107728_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	RQFFGMOFTJNZNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
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	2.22
logP	2.2094
PSA	41.82
MR	53.0955
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.63041
PM7_Total_Energy_ev	-2233.07612
PM7_Electronic_Energy_ev	-12689.08453
PM7_Dipole_Debye	2.02074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	237.5
PM7_COSMO_Volue_cubic_ang	243.49
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.33
PM7_Global_Hardness_ev	4.665
PM7_Global_Softness_ev	0.21436227224008575
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.16625
PM7_Electrophilicity_ev	2.392885852090032
OPENEYE_Name	(1~{E},4~{S})-4-(2-methoxyethyl)cyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)CCOC)C=NO
Canonical_SMILES	COCC[C@H]1CCC(=CC1)/C=N/O
InChI	1/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h4,8-9,12H,2-3,5-7H2,1H3
InChI_3D	1S/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h4,8-9,12H,2-3,5-7H2,1H3/b11-8+/t9-/m1/s1
AuxInfo	1/0/N:8,4,6,1,5,9,10,3,7,2,11,12,13/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;s7;s9;w3;s11;s8s10;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-3.0604,5.6431,0;-1.1275,3.3488,0;-1.7718,4.1135,0;.866,-1.5,0;.866,-2.5,0;-2.4161,4.8783,0;-1.3001,.2469,0;-.433,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-3.4428,5.321,0;-2.678,5.9652,0;-3.3825,6.0255,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;1.299,-2.75,0;
Duplicates	CHEMBL107728_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t0.sdf