CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02211_p0 (2463)

Formula C₁₃H₁₅N

MW 185.27

InChIKey CSVGVHNFFZWQJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.2389

PSA 3.24

MR 59.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.9565

PM7_Total_Energy_ev -1983.44733

PM7_Electronic_Energy_ev -12734.72913

PM7_Dipole_Debye 2.32171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev 0.305

PM7_COSMO_Area_square_ang 234.26

PM7_COSMO_Volue_cubic_ang 253.76

PM7_Electron_Affinity_ev -0.305

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 9.235

PM7_Global_Hardness_ev 4.6175

PM7_Global_Softness_ev 0.2165674066053059

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.154375

PM7_Electrophilicity_ev 2.0138230914997295

OPENEYE_Name (1~{R})-~{N}-methyl-~{N}-prop-2-ynyl-indan-1-amine

SMILES C#CCN(C1c2ccccc2CC1)C

Canonical_SMILES C#CCN([C@@H]1CCc2c1cccc2)C

InChI 1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3

InChI_3D 1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1

AuxInfo 1/0/N:1,12,2,3,4,5,6,9,10,13,7,8,11,14/rA:29cCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;;s2;s11s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:6.8074,-.6935,0;5.9414,-1.1935,0;;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;5.0754,-1.6935,0;4.2093,-2.1935,0;7.2405,-.4436,0;-.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;3.7093,-3.1934,0;4.7093,-3.1935,0;4.2093,-3.6935,0;4.8254,-1.2605,0;5.3253,-2.1265,0;

Duplicates DB02211_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.sdf

Formula	C₁₃H₁₅N
MW	185.27
InChIKey	CSVGVHNFFZWQJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.2389
PSA	3.24
MR	59.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.9565
PM7_Total_Energy_ev	-1983.44733
PM7_Electronic_Energy_ev	-12734.72913
PM7_Dipole_Debye	2.32171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	0.305
PM7_COSMO_Area_square_ang	234.26
PM7_COSMO_Volue_cubic_ang	253.76
PM7_Electron_Affinity_ev	-0.305
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	9.235
PM7_Global_Hardness_ev	4.6175
PM7_Global_Softness_ev	0.2165674066053059
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.154375
PM7_Electrophilicity_ev	2.0138230914997295
OPENEYE_Name	(1~{R})-~{N}-methyl-~{N}-prop-2-ynyl-indan-1-amine
SMILES	C#CCN(C1c2ccccc2CC1)C
Canonical_SMILES	C#CCN([C@@H]1CCc2c1cccc2)C
InChI	1/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3
InChI_3D	1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
AuxInfo	1/0/N:1,12,2,3,4,5,6,9,10,13,7,8,11,14/rA:29cCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;s7;s9;s8s10;;s2;s11s12s13;s1;s3;s4;s5;s6;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:6.8074,-.6935,0;5.9414,-1.1935,0;;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;5.0754,-1.6935,0;4.2093,-2.1935,0;7.2405,-.4436,0;-.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;3.7093,-3.1934,0;4.7093,-3.1935,0;4.2093,-3.6935,0;4.8254,-1.2605,0;5.3253,-2.1265,0;
Duplicates	DB02211_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02211_p0.sdf