CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183992_s0_p7 (98730)

Formula C₆H₁₃N₂

MW 113.18

InChIKey GGDLOMFAKKVDPT-JZVPRDLGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.33

logP 1.1236

PSA 49.87

MR 39.5231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.26277

PM7_Total_Energy_ev -1279.14043

PM7_Electronic_Energy_ev -6670.73193

PM7_Dipole_Debye 5.13123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.822

PM7_LUMO_Energy_ev -4.528

PM7_COSMO_Area_square_ang 158.65

PM7_COSMO_Volue_cubic_ang 155.91

PM7_Electron_Affinity_ev 4.528

PM7_Ionization_Energy_ev 14.822

PM7_Energy_Gap_ev 10.294

PM7_Global_Hardness_ev 5.147

PM7_Global_Softness_ev 0.19428793471925393

PM7_Chemical_Potential_ev -9.675

PM7_Electronigativity_ev 9.675

PM7_Back_Donation_Energy_ev -1.28675

PM7_Electrophilicity_ev 9.093221779677481

OPENEYE_Name (4~{R})-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-amine

SMILES C1(=[NH+]CCC(C1)C)N

Canonical_SMILES C[C@@H]1CC[NH]=C(C1)N

InChI 1/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/p+1/fC6H13N2/h8H,7H2/q+1

InChI_3D 1S/C6H13N2/c1-5-2-3-8-6(7)4-5/h5,8H,2-4,7H2,1H3/t5-/m1/s1

AuxInfo 1/1/N:6,3,4,2,5,1,8,7/F:m/rA:21cCCCCCCN+NHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s8;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.1673,1.7489,0;-1.7365,2.5001,0;0,2.5104,0;

Duplicates ChEBI183992_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.sdf

Formula	C₆H₁₃N₂
MW	113.18
InChIKey	GGDLOMFAKKVDPT-JZVPRDLGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.33
logP	1.1236
PSA	49.87
MR	39.5231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.26277
PM7_Total_Energy_ev	-1279.14043
PM7_Electronic_Energy_ev	-6670.73193
PM7_Dipole_Debye	5.13123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.822
PM7_LUMO_Energy_ev	-4.528
PM7_COSMO_Area_square_ang	158.65
PM7_COSMO_Volue_cubic_ang	155.91
PM7_Electron_Affinity_ev	4.528
PM7_Ionization_Energy_ev	14.822
PM7_Energy_Gap_ev	10.294
PM7_Global_Hardness_ev	5.147
PM7_Global_Softness_ev	0.19428793471925393
PM7_Chemical_Potential_ev	-9.675
PM7_Electronigativity_ev	9.675
PM7_Back_Donation_Energy_ev	-1.28675
PM7_Electrophilicity_ev	9.093221779677481
OPENEYE_Name	(4~{R})-4-methyl-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILES	C1(=[NH+]CCC(C1)C)N
Canonical_SMILES	C[C@@H]1CC[NH]=C(C1)N
InChI	1/C6H12N2/c1-5-2-3-8-6(7)4-5/h5H,2-4H2,1H3,(H2,7,8)/p+1/fC6H13N2/h8H,7H2/q+1
InChI_3D	1S/C6H13N2/c1-5-2-3-8-6(7)4-5/h5,8H,2-4,7H2,1H3/t5-/m1/s1
AuxInfo	1/1/N:6,3,4,2,5,1,8,7/F:m/rA:21cCCCCCCN+NHHHHHHHHHHHHH/rB:s1;;s3;s2s3;s5;d1s4;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s8;s7;/rC:-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;;1.1236,-1.3417,0;0,2.0104,0;-1.735,2.0001,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-2.1673,1.7489,0;-1.7365,2.5001,0;0,2.5104,0;
Duplicates	ChEBI183992_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183992_s0_p7.sdf