CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13827_p7 (11633)

Formula C₁₂H₁₆N₃

MW 202.28

InChIKey KUCWWEPJRBANHL-UMLDDLJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.598

PSA 47.91

MR 70.5631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.17703

PM7_Total_Energy_ev -2242.13683

PM7_Electronic_Energy_ev -14715.95726

PM7_Dipole_Debye 8.18349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.537

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 240.93

PM7_COSMO_Volue_cubic_ang 250.41

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 12.537

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -8.355

PM7_Electronigativity_ev 8.355

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 8.34600968436155

OPENEYE_Name ~{N}-indan-4-yl-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine

SMILES c1cc2c(c(c1)NC3=[NH+]CCN3)CCC2

Canonical_SMILES C1C[NH]=C(N1)Nc1cccc2c1CCC2

InChI 1/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)/p+1/fC12H16N3/h13-15H/q+1

InChI_3D 1S/C12H16N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6,13-15H,1,3,5,7-8H2

AuxInfo 1/1/N:10,1,8,2,9,3,11,12,4,5,6,7,13,14,15/E:(7,8)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8s9;;s11;d7s11;s7s12;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s13;/rC:3.5404,-1.0627,0;4.4992,-.7593,0;2.7942,-.3883,0;4.7044,.2252,0;3.9573,.9005,0;3.0068,.5895,0;1.3131,.9519,0;5.5774,.7272,0;4.3686,1.8198,0;5.37,1.7126,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4341,-1.5513,0;4.8701,-1.0946,0;2.3181,-.5412,0;5.7799,.2701,0;6.0532,.8808,0;4.4734,2.3087,0;3.8933,1.9752,0;5.8674,1.7639,0;5.371,2.2126,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates DB13827_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.sdf

Formula	C₁₂H₁₆N₃
MW	202.28
InChIKey	KUCWWEPJRBANHL-UMLDDLJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.598
PSA	47.91
MR	70.5631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.17703
PM7_Total_Energy_ev	-2242.13683
PM7_Electronic_Energy_ev	-14715.95726
PM7_Dipole_Debye	8.18349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.537
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	240.93
PM7_COSMO_Volue_cubic_ang	250.41
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	12.537
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-8.355
PM7_Electronigativity_ev	8.355
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	8.34600968436155
OPENEYE_Name	~{N}-indan-4-yl-4,5-dihydro-1~{H}-imidazol-3-ium-2-amine
SMILES	c1cc2c(c(c1)NC3=[NH+]CCN3)CCC2
Canonical_SMILES	C1C[NH]=C(N1)Nc1cccc2c1CCC2
InChI	1/C12H15N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6H,1,3,5,7-8H2,(H2,13,14,15)/p+1/fC12H16N3/h13-15H/q+1
InChI_3D	1S/C12H16N3/c1-3-9-4-2-6-11(10(9)5-1)15-12-13-7-8-14-12/h2,4,6,13-15H,1,3,5,7-8H2
AuxInfo	1/1/N:10,1,8,2,9,3,11,12,4,5,6,7,13,14,15/E:(7,8)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s4;s5;s8s9;;s11;d7s11;s7s12;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s13;/rC:3.5404,-1.0627,0;4.4992,-.7593,0;2.7942,-.3883,0;4.7044,.2252,0;3.9573,.9005,0;3.0068,.5895,0;1.3131,.9519,0;5.5774,.7272,0;4.3686,1.8198,0;5.37,1.7126,0;;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;3.4341,-1.5513,0;4.8701,-1.0946,0;2.3181,-.5412,0;5.7799,.2701,0;6.0532,.8808,0;4.4734,2.3087,0;3.8933,1.9752,0;5.8674,1.7639,0;5.371,2.2126,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;.4999,2.0426,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	DB13827_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13827_p7.sdf