CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111615_p7 (12668)

Formula C₇H₁₅N₂O

MW 143.21

InChIKey WVMYKOKEHJOIDX-MFZPTBLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 0.8665

PSA 26.03

MR 46.1927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.5562

PM7_Total_Energy_ev -1722.06143

PM7_Electronic_Energy_ev -9510.87631

PM7_Dipole_Debye 8.72086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.082

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 191.2

PM7_COSMO_Volue_cubic_ang 193.23

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 13.082

PM7_Energy_Gap_ev 8.95

PM7_Global_Hardness_ev 4.475

PM7_Global_Softness_ev 0.22346368715083798

PM7_Chemical_Potential_ev -8.607

PM7_Electronigativity_ev 8.607

PM7_Back_Donation_Energy_ev -1.11875

PM7_Electrophilicity_ev 8.277145139664805

OPENEYE_Name ~{N}-methoxy-1-methyl-piperidin-1-ium-4-imine

SMILES C1(=NOC)CC[NH+](CC1)C

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

InChI 1/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3/p+1/fC7H15N2O/h9H/q+1

InChI_3D 1S/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3/p+1

AuxInfo 1/1/N:6,7,2,3,4,5,1,8,9,10/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;d1;s4s5s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7321,-1.75,0;0,-1.75,0;0,2.0104,0;.866,-2.25,0;-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;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.3221,2.3928,0;

Duplicates CHEMBL111615_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.sdf

Formula	C₇H₁₅N₂O
MW	143.21
InChIKey	WVMYKOKEHJOIDX-MFZPTBLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	0.8665
PSA	26.03
MR	46.1927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.5562
PM7_Total_Energy_ev	-1722.06143
PM7_Electronic_Energy_ev	-9510.87631
PM7_Dipole_Debye	8.72086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.082
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	191.2
PM7_COSMO_Volue_cubic_ang	193.23
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	13.082
PM7_Energy_Gap_ev	8.95
PM7_Global_Hardness_ev	4.475
PM7_Global_Softness_ev	0.22346368715083798
PM7_Chemical_Potential_ev	-8.607
PM7_Electronigativity_ev	8.607
PM7_Back_Donation_Energy_ev	-1.11875
PM7_Electrophilicity_ev	8.277145139664805
OPENEYE_Name	~{N}-methoxy-1-methyl-piperidin-1-ium-4-imine
SMILES	C1(=NOC)CC[NH+](CC1)C
Canonical_SMILES	CO/N=C/1CC[N@H+](CC1)C
InChI	1/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3/p+1/fC7H15N2O/h9H/q+1
InChI_3D	1S/C7H14N2O/c1-9-5-3-7(4-6-9)8-10-2/h3-6H2,1-2H3/p+1
AuxInfo	1/1/N:6,7,2,3,4,5,1,8,9,10/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCNN+OHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;d1;s4s5s6;s7s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.7321,-1.75,0;0,-1.75,0;0,2.0104,0;.866,-2.25,0;-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;1.9821,-2.183,0;1.4821,-1.317,0;2.1651,-1.5,0;.3221,2.3928,0;
Duplicates	CHEMBL111615_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111615_p7.sdf