CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107332_t1 (7816)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey HMMDNJOANFWYBZ-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 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.403

PSA 29.43

MR 51.86

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.91347

PM7_Total_Energy_ev -1909.98057

PM7_Electronic_Energy_ev -10853.01602

PM7_Dipole_Debye 5.28515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 215.49

PM7_COSMO_Volue_cubic_ang 224.57

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.1852420039365237

OPENEYE_Name (4~{Z})-1-isopropyl-4-(nitrosomethylene)cyclohexene

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

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

InChI 1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h5,7-8H,3-4,6H2,1-2H3

InChI_3D 1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h5,7-8H,3-4,6H2,1-2H3/b9-7+

AuxInfo 1/0/N:8,9,6,1,2,7,5,10,3,4,11,12/E:(1,2)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s1;d2;w3;s2s3;s1s4;;;s4s8s9;s5;d11;s1;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:1.735,0,0;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;.8675,1.5077,0;;1.735,-1.0052,0;1.8675,-3.2527,0;-.1325,-3.2527,0;.8675,-3.2527,0;.0015,2.0077,0;.0015,3.0077,0;1.9079,.4692,0;2.2272,-.0878,0;-.4326,-1.2558,0;1.3005,1.7577,0;-.4922,-.0878,0;-.1729,.4692,0;2.2275,-.9189,0;1.9051,-1.4754,0;1.8675,-2.7527,0;2.3675,-3.2527,0;1.8675,-3.7527,0;-.1325,-3.7527,0;-.6325,-3.2527,0;-.1325,-2.7527,0;.8675,-3.7527,0;

Duplicates CHEMBL107332_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	HMMDNJOANFWYBZ-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	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.403
PSA	29.43
MR	51.86
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.91347
PM7_Total_Energy_ev	-1909.98057
PM7_Electronic_Energy_ev	-10853.01602
PM7_Dipole_Debye	5.28515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	215.49
PM7_COSMO_Volue_cubic_ang	224.57
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.1852420039365237
OPENEYE_Name	(4~{Z})-1-isopropyl-4-(nitrosomethylene)cyclohexene
SMILES	C1C(=CN=O)CC=C(C1)C(C)C
Canonical_SMILES	O=N/C=C1/CCC(=CC1)C(C)C
InChI	1/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h5,7-8H,3-4,6H2,1-2H3
InChI_3D	1S/C10H15NO/c1-8(2)10-5-3-9(4-6-10)7-11-12/h5,7-8H,3-4,6H2,1-2H3/b9-7+
AuxInfo	1/0/N:8,9,6,1,2,7,5,10,3,4,11,12/E:(1,2)/rA:27nCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s1;d2;w3;s2s3;s1s4;;;s4s8s9;s5;d11;s1;s1;s2;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:1.735,0,0;0,-1.0052,0;.8675,.5077,0;.8675,-1.5027,0;.8675,1.5077,0;;1.735,-1.0052,0;1.8675,-3.2527,0;-.1325,-3.2527,0;.8675,-3.2527,0;.0015,2.0077,0;.0015,3.0077,0;1.9079,.4692,0;2.2272,-.0878,0;-.4326,-1.2558,0;1.3005,1.7577,0;-.4922,-.0878,0;-.1729,.4692,0;2.2275,-.9189,0;1.9051,-1.4754,0;1.8675,-2.7527,0;2.3675,-3.2527,0;1.8675,-3.7527,0;-.1325,-3.7527,0;-.6325,-3.2527,0;-.1325,-2.7527,0;.8675,-3.7527,0;
Duplicates	CHEMBL107332_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107332_t1.sdf