CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07412_p0 (6854)

Formula C₁₃H₁₃N

MW 183.25

InChIKey YHXKXVFQHWJYOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.5126

PSA 26.02

MR 59.5514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.3823

PM7_Total_Energy_ev -1957.97129

PM7_Electronic_Energy_ev -12129.42773

PM7_Dipole_Debye 2.03268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 223.67

PM7_COSMO_Volue_cubic_ang 241.57

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 2.424041100652476

OPENEYE_Name (2-phenylphenyl)methanamine

SMILES c1ccc(cc1)c2ccccc2CN

Canonical_SMILES NCc1ccccc1c1ccccc1

InChI 1/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

InChI_3D 1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,8,13,10,12,11,14/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7395,3.763,0;2.607,3.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;1.4907,3.3292,0;1.9882,4.1967,0;2.6084,2.7655,0;3.0392,3.5168,0;

Duplicates DB07412_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.sdf

Formula	C₁₃H₁₃N
MW	183.25
InChIKey	YHXKXVFQHWJYOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.5126
PSA	26.02
MR	59.5514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.3823
PM7_Total_Energy_ev	-1957.97129
PM7_Electronic_Energy_ev	-12129.42773
PM7_Dipole_Debye	2.03268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	223.67
PM7_COSMO_Volue_cubic_ang	241.57
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	2.424041100652476
OPENEYE_Name	(2-phenylphenyl)methanamine
SMILES	c1ccc(cc1)c2ccccc2CN
Canonical_SMILES	NCc1ccccc1c1ccccc1
InChI	1/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
InChI_3D	1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,8,13,10,12,11,14/E:(2,3)(6,7)/rA:27nCCCCCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8721,5.2605,0;-.0089,5.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,4.2604,0;.8631,5.2655,0;0,2.0104,0;0,3.7604,0;.872,4.2604,0;1.7395,3.763,0;2.607,3.2655,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3058,5.5092,0;-.0111,6.2655,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3046,4.0098,0;1.2946,5.5181,0;1.4907,3.3292,0;1.9882,4.1967,0;2.6084,2.7655,0;3.0392,3.5168,0;
Duplicates	DB07412_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07412_p0.sdf