CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106214_s0_t0 (6533)

Formula C₁₀H₁₇NO₂

MW 183.25

InChIKey ULEMDDPACVWOMR-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 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 1.9438

PSA 52.82

MR 53.2103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.43631

PM7_Total_Energy_ev -2233.7429

PM7_Electronic_Energy_ev -13206.10496

PM7_Dipole_Debye 2.98208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 226.63

PM7_COSMO_Volue_cubic_ang 242.6

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.283727087357802

OPENEYE_Name (1~{E},4~{R})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbaldehyde oxime

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

Canonical_SMILES O/N=C/C1=CC[C@@H](CC1)C(O)(C)C

InChI 1/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h3,7,9,12-13H,4-6H2,1-2H3

InChI_3D 1S/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h3,7,9,12-13H,4-6H2,1-2H3/b11-7+/t9-/m0/s1

AuxInfo 1/0/N:8,9,1,5,4,6,3,2,7,10,11,12,13/E:(1,2)/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;;s7s8s9;w3;s10;s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;/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;-1.3001,.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;-.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;1.299,-2.75,0;

Duplicates CHEMBL106214_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.sdf

Formula	C₁₀H₁₇NO₂
MW	183.25
InChIKey	ULEMDDPACVWOMR-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	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	1.9438
PSA	52.82
MR	53.2103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.43631
PM7_Total_Energy_ev	-2233.7429
PM7_Electronic_Energy_ev	-13206.10496
PM7_Dipole_Debye	2.98208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	226.63
PM7_COSMO_Volue_cubic_ang	242.6
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.283727087357802
OPENEYE_Name	(1~{E},4~{R})-4-(1-hydroxy-1-methyl-ethyl)cyclohexene-1-carbaldehyde oxime
SMILES	C1=C(CCC(C1)C(C)(C)O)C=NO
Canonical_SMILES	O/N=C/C1=CC[C@@H](CC1)C(O)(C)C
InChI	1/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h3,7,9,12-13H,4-6H2,1-2H3
InChI_3D	1S/C10H17NO2/c1-10(2,12)9-5-3-8(4-6-9)7-11-13/h3,7,9,12-13H,4-6H2,1-2H3/b11-7+/t9-/m0/s1
AuxInfo	1/0/N:8,9,1,5,4,6,3,2,7,10,11,12,13/E:(1,2)/rA:30cCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s5;s4s6;;;s7s8s9;w3;s10;s11;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s12;s13;/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;-1.3001,.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;-.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;1.299,-2.75,0;
Duplicates	CHEMBL106214_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106214_s0_t0.sdf