CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111369_p7 (12377)

Formula C₁₀H₁₇N₂O

MW 181.26

InChIKey ZQWBVNCSJFHHQR-HKJJKMDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 6

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 2.13

logP 1.26

PSA 26.03

MR 58.7757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.97265

PM7_Total_Energy_ev -2116.3227

PM7_Electronic_Energy_ev -12517.58974

PM7_Dipole_Debye 13.13943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.505

PM7_LUMO_Energy_ev -4.065

PM7_COSMO_Area_square_ang 244.8

PM7_COSMO_Volue_cubic_ang 246.35

PM7_Electron_Affinity_ev 4.065

PM7_Ionization_Energy_ev 12.505

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -8.285

PM7_Electronigativity_ev 8.285

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 8.132846563981042

OPENEYE_Name ~{N}-but-2-ynoxy-1-methyl-piperidin-1-ium-4-imine

SMILES C(#CCON=C1CC[NH+](CC1)C)C

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

InChI 1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h5-9H2,1-2H3/p+1/fC10H17N2O/h12H/q+1

InChI_3D 1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h5-9H2,1-2H3/p+1

AuxInfo 1/1/N:8,9,1,2,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;s1;;s2;d3;s6s7s9;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5,0;-1.1275,3.3488,0;.866,-2.5,0;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;.366,-5.5,0;1.366,-5.5,0;.866,-6,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;

Duplicates CHEMBL111369_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.sdf

Formula	C₁₀H₁₇N₂O
MW	181.26
InChIKey	ZQWBVNCSJFHHQR-HKJJKMDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	6
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	2.13
logP	1.26
PSA	26.03
MR	58.7757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.97265
PM7_Total_Energy_ev	-2116.3227
PM7_Electronic_Energy_ev	-12517.58974
PM7_Dipole_Debye	13.13943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.505
PM7_LUMO_Energy_ev	-4.065
PM7_COSMO_Area_square_ang	244.8
PM7_COSMO_Volue_cubic_ang	246.35
PM7_Electron_Affinity_ev	4.065
PM7_Ionization_Energy_ev	12.505
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-8.285
PM7_Electronigativity_ev	8.285
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	8.132846563981042
OPENEYE_Name	~{N}-but-2-ynoxy-1-methyl-piperidin-1-ium-4-imine
SMILES	C(#CCON=C1CC[NH+](CC1)C)C
Canonical_SMILES	CC#CCO/N=C/1CC[N@H+](CC1)C
InChI	1/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h5-9H2,1-2H3/p+1/fC10H17N2O/h12H/q+1
InChI_3D	1S/C10H16N2O/c1-3-4-9-13-11-10-5-7-12(2)8-6-10/h5-9H2,1-2H3/p+1
AuxInfo	1/1/N:8,9,1,2,4,5,6,7,10,3,11,12,13/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHH/rB:t1;;s3;s3;s4;s5;s1;;s2;d3;s6s7s9;s10s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:.866,-4.5,0;.866,-3.5,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-5.5,0;-1.1275,3.3488,0;.866,-2.5,0;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;.366,-5.5,0;1.366,-5.5,0;.866,-6,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.366,-2.5,0;1.366,-2.5,0;.3221,2.3928,0;
Duplicates	CHEMBL111369_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111369_p7.sdf