CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106214_s0_t1 (6534)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey PXNBBXXRAKQRSG-FPLPWBNLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.5978

PSA 49.66

MR 53.5338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.63071

PM7_Total_Energy_ev -2232.96798

PM7_Electronic_Energy_ev -13380.19096

PM7_Dipole_Debye 6.93234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 223.33

PM7_COSMO_Volue_cubic_ang 242.63

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.0769711361121357

OPENEYE_Name 2-[4-(nitrosomethylene)cyclohexyl]propan-2-ol

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

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

InChI 1/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h7,9,12H,3-6H2,1-2H3/b8-7-

InChI_3D 1S/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h7,9,12H,3-6H2,1-2H3/b8-7-/t9-/m0/s1

AuxInfo 1/0/N:8,9,1,5,4,6,3,2,7,10,11,12,13/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;;s7s8s9;s3;s10;d11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;-1.8923,2.7045,0;.866,-2.5,0;-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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;

Duplicates CHEMBL106214_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	PXNBBXXRAKQRSG-FPLPWBNLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.5978
PSA	49.66
MR	53.5338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.63071
PM7_Total_Energy_ev	-2232.96798
PM7_Electronic_Energy_ev	-13380.19096
PM7_Dipole_Debye	6.93234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	223.33
PM7_COSMO_Volue_cubic_ang	242.63
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.0769711361121357
OPENEYE_Name	2-[4-(nitrosomethylene)cyclohexyl]propan-2-ol
SMILES	C1C(=CN=O)CCC(C1)C(C)(C)O
Canonical_SMILES	O=N/C=C/1CC[C@H](CC1)C(O)(C)C
InChI	1/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h7,9,12H,3-6H2,1-2H3/b8-7-
InChI_3D	1S/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h7,9,12H,3-6H2,1-2H3/b8-7-/t9-/m0/s1
AuxInfo	1/0/N:8,9,1,5,4,6,3,2,7,10,11,12,13/E:(1,2)(3,4)(5,6)/rA:30nCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:s1;d2;s1;s2;s5;s4s6;;;s7s8s9;s3;s10;d11;s1;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;/rC:-.8675,.4975,0;;0,-1,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.3627,3.9931,0;-1.7718,4.1135,0;-1.1275,3.3488,0;.866,-1.5,0;-1.8923,2.7045,0;.866,-2.5,0;-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;-.6849,4.3754,0;-.0406,3.6107,0;.0197,4.3152,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.094,4.4959,0;-2.3625,2.8746,0;
Duplicates	CHEMBL106214_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t1.sdf