CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107332_t0 (7815)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey UACQKURZBJQJTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.749

PSA 32.59

MR 51.5365

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.60672

PM7_Total_Energy_ev -1910.81782

PM7_Electronic_Energy_ev -10717.4086

PM7_Dipole_Debye 1.62639

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.057

PM7_COSMO_Area_square_ang 217.74

PM7_COSMO_Volue_cubic_ang 225.05

PM7_Electron_Affinity_ev 0.057

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 2.312110239494401

OPENEYE_Name (1~{E})-4-isopropylcyclohexa-1,4-diene-1-carbaldehyde oxime

SMILES C1=C(CC=C(C1)C(C)C)C=NO

Canonical_SMILES CC(C1=CCC(=CC1)/C=N/O)C

InChI 1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,6-8,12H,4-5H2,1-2H3

InChI_3D 1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,6-8,12H,4-5H2,1-2H3/b11-7+

AuxInfo 1/0/N:8,9,1,6,7,2,5,10,3,4,11,12/E:(1,2)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s2s3;s1s4;;;s4s8s9;w5;s11;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;-.8675,1.5026,0;;1.735,1.0052,0;3.7505,-.0119,0;2.748,-1.7425,0;3.2493,-.8772,0;-1.732,1.0001,0;-2.5995,1.4975,0;.8675,2.0129,0;.8675,-.9975,0;-.869,2.0026,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;3.3179,.2387,0;4.1832,-.2625,0;4.0012,.4208,0;3.1807,-1.9931,0;2.4974,-2.1751,0;2.3154,-1.4919,0;3.6819,-1.1278,0;-3.0318,1.2463,0;

Duplicates CHEMBL107332_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	UACQKURZBJQJTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.749
PSA	32.59
MR	51.5365
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.60672
PM7_Total_Energy_ev	-1910.81782
PM7_Electronic_Energy_ev	-10717.4086
PM7_Dipole_Debye	1.62639
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.057
PM7_COSMO_Area_square_ang	217.74
PM7_COSMO_Volue_cubic_ang	225.05
PM7_Electron_Affinity_ev	0.057
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	2.312110239494401
OPENEYE_Name	(1~{E})-4-isopropylcyclohexa-1,4-diene-1-carbaldehyde oxime
SMILES	C1=C(CC=C(C1)C(C)C)C=NO
Canonical_SMILES	CC(C1=CCC(=CC1)/C=N/O)C
InChI	1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,6-8,12H,4-5H2,1-2H3
InChI_3D	1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h3,6-8,12H,4-5H2,1-2H3/b11-7+
AuxInfo	1/0/N:8,9,1,6,7,2,5,10,3,4,11,12/E:(1,2)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s2s3;s1s4;;;s4s8s9;w5;s11;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;/rC:.8675,1.5129,0;.8675,-.4975,0;0,1.0052,0;1.735,0,0;-.8675,1.5026,0;;1.735,1.0052,0;3.7505,-.0119,0;2.748,-1.7425,0;3.2493,-.8772,0;-1.732,1.0001,0;-2.5995,1.4975,0;.8675,2.0129,0;.8675,-.9975,0;-.869,2.0026,0;-.1701,-.4702,0;-.4925,.0863,0;1.9079,1.4744,0;2.2272,.9174,0;3.3179,.2387,0;4.1832,-.2625,0;4.0012,.4208,0;3.1807,-1.9931,0;2.4974,-2.1751,0;2.3154,-1.4919,0;3.6819,-1.1278,0;-3.0318,1.2463,0;
Duplicates	CHEMBL107332_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t0.sdf