CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46087 (13602)

Formula C₁₂H₁₈N₃

MW 204.29

InChIKey FWTCHDHYLQERRE-GVUPXBFENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.5627

PSA 61.9

MR 68.5088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.42581

PM7_Total_Energy_ev -2269.83868

PM7_Electronic_Energy_ev -14657.17082

PM7_Dipole_Debye 5.43623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.225

PM7_LUMO_Energy_ev -3.854

PM7_COSMO_Area_square_ang 254.9

PM7_COSMO_Volue_cubic_ang 264.19

PM7_Electron_Affinity_ev 3.854

PM7_Ionization_Energy_ev 11.225

PM7_Energy_Gap_ev 7.371

PM7_Global_Hardness_ev 3.6855

PM7_Global_Softness_ev 0.271333604666938

PM7_Chemical_Potential_ev -7.5395

PM7_Electronigativity_ev 7.5395

PM7_Back_Donation_Energy_ev -0.921375

PM7_Electrophilicity_ev 7.711851885768552

OPENEYE_Name ~{N}-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine

SMILES c1cc(ccc1CNC2=[NH+]CCCC2)N

Canonical_SMILES Nc1ccc(cc1)CNC1=[NH]CCCC1

InChI 1/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1/fC12H18N3/h14-15H/q+1

InChI_3D 1S/C12H18N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7,14-15H,1-3,8-9,13H2

AuxInfo 1/1/N:9,10,8,1,2,3,4,11,12,5,6,7,14,13,15/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;d7s11;s6;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:-4.3302,1.495,0;-3.4582,-.005,0;-5.1992,.9898,0;-4.3273,-.5101,0;-3.4641,.995,0;-5.2022,-.0153,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.5995,1.4976,0;0,2.0104,0;-6.0667,-.5178,0;-1.735,2.0001,0;-4.3309,1.995,0;-3.0241,-.2531,0;-5.6322,1.2398,0;-4.3243,-1.0101,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.8508,1.9299,0;-2.3483,1.0653,0;0,2.5104,0;-6.5005,-.2691,0;-6.0652,-1.0178,0;-1.7365,2.5001,0;

Duplicates ChEBI46087

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.sdf

Formula	C₁₂H₁₈N₃
MW	204.29
InChIKey	FWTCHDHYLQERRE-GVUPXBFENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.5627
PSA	61.9
MR	68.5088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.42581
PM7_Total_Energy_ev	-2269.83868
PM7_Electronic_Energy_ev	-14657.17082
PM7_Dipole_Debye	5.43623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.225
PM7_LUMO_Energy_ev	-3.854
PM7_COSMO_Area_square_ang	254.9
PM7_COSMO_Volue_cubic_ang	264.19
PM7_Electron_Affinity_ev	3.854
PM7_Ionization_Energy_ev	11.225
PM7_Energy_Gap_ev	7.371
PM7_Global_Hardness_ev	3.6855
PM7_Global_Softness_ev	0.271333604666938
PM7_Chemical_Potential_ev	-7.5395
PM7_Electronigativity_ev	7.5395
PM7_Back_Donation_Energy_ev	-0.921375
PM7_Electrophilicity_ev	7.711851885768552
OPENEYE_Name	~{N}-[(4-aminophenyl)methyl]-2,3,4,5-tetrahydropyridin-1-ium-6-amine
SMILES	c1cc(ccc1CNC2=[NH+]CCCC2)N
Canonical_SMILES	Nc1ccc(cc1)CNC1=[NH]CCCC1
InChI	1/C12H17N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7H,1-3,8-9,13H2,(H,14,15)/p+1/fC12H18N3/h14-15H/q+1
InChI_3D	1S/C12H18N3/c13-11-6-4-10(5-7-11)9-15-12-3-1-2-8-14-12/h4-7,14-15H,1-3,8-9,13H2
AuxInfo	1/1/N:9,10,8,1,2,3,4,11,12,5,6,7,14,13,15/E:(4,5)(6,7)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s5;d7s11;s6;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;/rC:-4.3302,1.495,0;-3.4582,-.005,0;-5.1992,.9898,0;-4.3273,-.5101,0;-3.4641,.995,0;-5.2022,-.0153,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.5995,1.4976,0;0,2.0104,0;-6.0667,-.5178,0;-1.735,2.0001,0;-4.3309,1.995,0;-3.0241,-.2531,0;-5.6322,1.2398,0;-4.3243,-1.0101,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.8508,1.9299,0;-2.3483,1.0653,0;0,2.5104,0;-6.5005,-.2691,0;-6.0652,-1.0178,0;-1.7365,2.5001,0;
Duplicates	ChEBI46087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046000-0000046249/ChEBI46087.sdf