CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01367_p7 (1556)

Formula C₁₂H₁₄N

MW 172.25

InChIKey RUOKEQAAGRXIBM-XNZOKFMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 0.8705

PSA 16.61

MR 55.7094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.42663

PM7_Total_Energy_ev -1840.87886

PM7_Electronic_Energy_ev -11267.23866

PM7_Dipole_Debye 5.58768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.033

PM7_LUMO_Energy_ev -4.101

PM7_COSMO_Area_square_ang 224.65

PM7_COSMO_Volue_cubic_ang 233.99

PM7_Electron_Affinity_ev 4.101

PM7_Ionization_Energy_ev 13.033

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -8.567

PM7_Electronigativity_ev 8.567

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 8.216915472458576

OPENEYE_Name [(1~{R})-indan-1-yl]-prop-2-ynyl-ammonium

SMILES C#CC[NH2+]C1c2ccccc2CC1

Canonical_SMILES C#CC[NH2+][C@@H]1CCc2c1cccc2

InChI 1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/p+1/fC12H14N/h13H/q+1

InChI_3D 1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,12,7,8,11,13/F:m/rA:27cCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;s2;s11s12;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;.5581,-6.1144,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;2.4387,-3.1205,0;1.5252,-2.7137,0;

Duplicates DB01367_p7;DB03894_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.sdf

Formula	C₁₂H₁₄N
MW	172.25
InChIKey	RUOKEQAAGRXIBM-XNZOKFMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	0.8705
PSA	16.61
MR	55.7094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.42663
PM7_Total_Energy_ev	-1840.87886
PM7_Electronic_Energy_ev	-11267.23866
PM7_Dipole_Debye	5.58768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.033
PM7_LUMO_Energy_ev	-4.101
PM7_COSMO_Area_square_ang	224.65
PM7_COSMO_Volue_cubic_ang	233.99
PM7_Electron_Affinity_ev	4.101
PM7_Ionization_Energy_ev	13.033
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-8.567
PM7_Electronigativity_ev	8.567
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	8.216915472458576
OPENEYE_Name	[(1~{R})-indan-1-yl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH2+]C1c2ccccc2CC1
Canonical_SMILES	C#CC[NH2+][C@@H]1CCc2c1cccc2
InChI	1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/p+1/fC12H14N/h13H/q+1
InChI_3D	1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,12,7,8,11,13/F:m/rA:27cCCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;s2;s11s12;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;.5581,-6.1144,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;2.4387,-3.1205,0;1.5252,-2.7137,0;
Duplicates	DB01367_p7;DB03894_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p7.sdf