CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01367_p0 (1555)

Formula C₁₂H₁₃N

MW 171.24

InChIKey RUOKEQAAGRXIBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.2876

PSA 12.03

MR 54.4517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.04889

PM7_Total_Energy_ev -1833.69166

PM7_Electronic_Energy_ev -10947.26787

PM7_Dipole_Debye 2.23877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev 0.246

PM7_COSMO_Area_square_ang 223.49

PM7_COSMO_Volue_cubic_ang 230.92

PM7_Electron_Affinity_ev -0.246

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 9.413

PM7_Global_Hardness_ev 4.7065

PM7_Global_Softness_ev 0.21247211303516414

PM7_Chemical_Potential_ev -4.4605

PM7_Electronigativity_ev 4.4605

PM7_Back_Donation_Energy_ev -1.176625

PM7_Electrophilicity_ev 2.1136789811962178

OPENEYE_Name (1~{R})-~{N}-prop-2-ynylindan-1-amine

SMILES C#CCNC1c2ccccc2CC1

Canonical_SMILES C#CCN[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

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/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,9,10,12,7,8,11,13/rA:26cCCCCCCCCCCCCNHHHHHHHHHHHHH/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;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;;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;4.2093,-3.1935,0;4.2093,-2.1935,0;4.2092,-5.6935,0;-.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;2.4904,-1.7752,0;4.7093,-3.1935,0;3.7093,-3.1934,0;4.6423,-1.9435,0;

Duplicates DB01367_p0;DB03894_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.sdf

Formula	C₁₂H₁₃N
MW	171.24
InChIKey	RUOKEQAAGRXIBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.2876
PSA	12.03
MR	54.4517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.04889
PM7_Total_Energy_ev	-1833.69166
PM7_Electronic_Energy_ev	-10947.26787
PM7_Dipole_Debye	2.23877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	0.246
PM7_COSMO_Area_square_ang	223.49
PM7_COSMO_Volue_cubic_ang	230.92
PM7_Electron_Affinity_ev	-0.246
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	9.413
PM7_Global_Hardness_ev	4.7065
PM7_Global_Softness_ev	0.21247211303516414
PM7_Chemical_Potential_ev	-4.4605
PM7_Electronigativity_ev	4.4605
PM7_Back_Donation_Energy_ev	-1.176625
PM7_Electrophilicity_ev	2.1136789811962178
OPENEYE_Name	(1~{R})-~{N}-prop-2-ynylindan-1-amine
SMILES	C#CCNC1c2ccccc2CC1
Canonical_SMILES	C#CCN[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
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/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,9,10,12,7,8,11,13/rA:26cCCCCCCCCCCCCNHHHHHHHHHHHHH/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;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;;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;4.2093,-3.1935,0;4.2093,-2.1935,0;4.2092,-5.6935,0;-.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;2.4904,-1.7752,0;4.7093,-3.1935,0;3.7093,-3.1934,0;4.6423,-1.9435,0;
Duplicates	DB01367_p0;DB03894_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01367_p0.sdf