CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179644_p7_t0 (95604)

Formula C₈H₁₄NO

MW 140.2

InChIKey DOGZYNACXGUDFW-QRARZPDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.7758

PSA 33.68

MR 45.8614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.52739

PM7_Total_Energy_ev -1646.17302

PM7_Electronic_Energy_ev -8901.92115

PM7_Dipole_Debye 7.89774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.094

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 186.41

PM7_COSMO_Volue_cubic_ang 187.09

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 14.094

PM7_Energy_Gap_ev 9.415

PM7_Global_Hardness_ev 4.7075

PM7_Global_Softness_ev 0.21242697822623474

PM7_Chemical_Potential_ev -9.3865

PM7_Electronigativity_ev 9.3865

PM7_Back_Donation_Energy_ev -1.176875

PM7_Electrophilicity_ev 9.358086271906533

OPENEYE_Name 1-(1,2,3,4-tetrahydropyridin-1-ium-6-yl)propan-1-one

SMILES C1=C([NH2+]CCC1)C(=O)CC

Canonical_SMILES CCC(=O)C1=CCCC[NH2+]1

InChI 1/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3/p+1/fC8H14NO/h9H/q+1

InChI_3D 1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3/p+1

AuxInfo 1/1/N:7,8,4,5,1,6,2,3,9,10/F:m/rA:24nCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;s5;;s3s7;s2s6;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7154,1.4273,0;-3.8964,.7438,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI179644_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.sdf

Formula	C₈H₁₄NO
MW	140.2
InChIKey	DOGZYNACXGUDFW-QRARZPDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.7758
PSA	33.68
MR	45.8614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.52739
PM7_Total_Energy_ev	-1646.17302
PM7_Electronic_Energy_ev	-8901.92115
PM7_Dipole_Debye	7.89774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.094
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	186.41
PM7_COSMO_Volue_cubic_ang	187.09
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	14.094
PM7_Energy_Gap_ev	9.415
PM7_Global_Hardness_ev	4.7075
PM7_Global_Softness_ev	0.21242697822623474
PM7_Chemical_Potential_ev	-9.3865
PM7_Electronigativity_ev	9.3865
PM7_Back_Donation_Energy_ev	-1.176875
PM7_Electrophilicity_ev	9.358086271906533
OPENEYE_Name	1-(1,2,3,4-tetrahydropyridin-1-ium-6-yl)propan-1-one
SMILES	C1=C([NH2+]CCC1)C(=O)CC
Canonical_SMILES	CCC(=O)C1=CCCC[NH2+]1
InChI	1/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3/p+1/fC8H14NO/h9H/q+1
InChI_3D	1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3/p+1
AuxInfo	1/1/N:7,8,4,5,1,6,2,3,9,10/F:m/rA:24nCCCCCCCCN+OHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;s5;;s3s7;s2s6;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,.995,0;-2.5995,1.4976,0;0,2.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7154,1.4273,0;-3.8964,.7438,0;-3.2128,.5628,0;-2.3483,1.0653,0;-2.8508,1.9299,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI179644_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179644_p7_t0.sdf