CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107728_s0_t1 (8268)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey OWNFPDNIMGBLNI-NTMALXAHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

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 1.6

logP 2.8634

PSA 38.66

MR 53.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.80383

PM7_Total_Energy_ev -2232.3006

PM7_Electronic_Energy_ev -12837.92394

PM7_Dipole_Debye 5.70685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 234.78

PM7_COSMO_Volue_cubic_ang 243.73

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 3.2217449532250124

OPENEYE_Name 1-(2-methoxyethyl)-4-(nitrosomethylene)cyclohexane

SMILES C1C(=CN=O)CCC(C1)CCOC

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

InChI 1/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h8-9H,2-7H2,1H3/b10-8-

InChI_3D 1S/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h8-9H,2-7H2,1H3/b10-8-/t9-/m1/s1

AuxInfo 1/0/N:8,4,6,1,5,9,10,3,7,2,11,12,13/E:(2,3)(4,5)/rA:30nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s7;s9;s3;d11;s8s10;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;

Duplicates CHEMBL107728_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	OWNFPDNIMGBLNI-NTMALXAHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
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	1.6
logP	2.8634
PSA	38.66
MR	53.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.80383
PM7_Total_Energy_ev	-2232.3006
PM7_Electronic_Energy_ev	-12837.92394
PM7_Dipole_Debye	5.70685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	234.78
PM7_COSMO_Volue_cubic_ang	243.73
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	3.2217449532250124
OPENEYE_Name	1-(2-methoxyethyl)-4-(nitrosomethylene)cyclohexane
SMILES	C1C(=CN=O)CCC(C1)CCOC
Canonical_SMILES	COCC[C@@H]1CC/C(=C/N=O)/CC1
InChI	1/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h8-9H,2-7H2,1H3/b10-8-
InChI_3D	1S/C10H17NO2/c1-13-7-6-9-2-4-10(5-3-9)8-11-12/h8-9H,2-7H2,1H3/b10-8-/t9-/m1/s1
AuxInfo	1/0/N:8,4,6,1,5,9,10,3,7,2,11,12,13/E:(2,3)(4,5)/rA:30nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;s7;s9;s3;d11;s8s10;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s10;s10;/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;-1.0376,.0273,0;-1.36,.5838,0;-.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;
Duplicates	CHEMBL107728_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107728_s0_t1.sdf