CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110845_p7_t0 (11740)

Formula C₆H₁₃N₂O

MW 129.18

InChIKey PMWKIHOURGCZOJ-RAMCTNSYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 0.6943

PSA 37.03

MR 41.0302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.42309

PM7_Total_Energy_ev -1572.41647

PM7_Electronic_Energy_ev -8171.45976

PM7_Dipole_Debye 7.59831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.806

PM7_LUMO_Energy_ev -4.249

PM7_COSMO_Area_square_ang 168.81

PM7_COSMO_Volue_cubic_ang 170.98

PM7_Electron_Affinity_ev 4.249

PM7_Ionization_Energy_ev 13.806

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -9.0275

PM7_Electronigativity_ev 9.0275

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 8.52733663806634

OPENEYE_Name 1-methylpiperidin-1-ium-4-one oxime

SMILES C1(=NO)CC[NH+](CC1)C

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

InChI 1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3/p+1/fC6H13N2O/h8H/q+1

InChI_3D 1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3/p+1

AuxInfo 1/1/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCNN+OHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;d1;s4s5s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.866,-2,0;.3221,2.3928,0;

Duplicates CHEMBL110845_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.sdf

Formula	C₆H₁₃N₂O
MW	129.18
InChIKey	PMWKIHOURGCZOJ-RAMCTNSYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	0.6943
PSA	37.03
MR	41.0302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.42309
PM7_Total_Energy_ev	-1572.41647
PM7_Electronic_Energy_ev	-8171.45976
PM7_Dipole_Debye	7.59831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.806
PM7_LUMO_Energy_ev	-4.249
PM7_COSMO_Area_square_ang	168.81
PM7_COSMO_Volue_cubic_ang	170.98
PM7_Electron_Affinity_ev	4.249
PM7_Ionization_Energy_ev	13.806
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-9.0275
PM7_Electronigativity_ev	9.0275
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	8.52733663806634
OPENEYE_Name	1-methylpiperidin-1-ium-4-one oxime
SMILES	C1(=NO)CC[NH+](CC1)C
Canonical_SMILES	O/N=C/1CC[N@H+](CC1)C
InChI	1/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3/p+1/fC6H13N2O/h8H/q+1
InChI_3D	1S/C6H12N2O/c1-8-4-2-6(7-9)3-5-8/h9H,2-5H2,1H3/p+1
AuxInfo	1/1/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCNN+OHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;d1;s4s5s6;s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s9;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;0,-1,0;0,2.0104,0;.866,-1.5,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.866,-2,0;.3221,2.3928,0;
Duplicates	CHEMBL110845_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110845_p7_t0.sdf