CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01626_p7 (1862)

Formula C₁₁H₁₄N

MW 160.24

InChIKey DPWPWRLQFGFJFI-BVRKPBAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 0.3345

PSA 4.44

MR 52.9517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.76742

PM7_Total_Energy_ev -1717.81672

PM7_Electronic_Energy_ev -10086.86542

PM7_Dipole_Debye 5.58746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.256

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 216.49

PM7_COSMO_Volue_cubic_ang 230.91

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 13.256

PM7_Energy_Gap_ev 9.019

PM7_Global_Hardness_ev 4.5095

PM7_Global_Softness_ev 0.22175407473112319

PM7_Chemical_Potential_ev -8.7465

PM7_Electronigativity_ev 8.7465

PM7_Back_Donation_Energy_ev -1.127375

PM7_Electrophilicity_ev 8.482233313005876

OPENEYE_Name (~{R})-benzyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)Cc1ccccc1

Canonical_SMILES C#CC[N@H+](Cc1ccccc1)C

InChI 1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1/fC11H14N/h12H/q+1

InChI_3D 1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1

AuxInfo 1/1/N:1,9,2,3,4,5,6,7,10,11,8,12/E:(5,6)(7,8)/F:m/E:m/rA:26cCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s2;s8;s9s10s11;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;/rC:0,7.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;

Duplicates DB01626_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.sdf

Formula	C₁₁H₁₄N
MW	160.24
InChIKey	DPWPWRLQFGFJFI-BVRKPBAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	0.3345
PSA	4.44
MR	52.9517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.76742
PM7_Total_Energy_ev	-1717.81672
PM7_Electronic_Energy_ev	-10086.86542
PM7_Dipole_Debye	5.58746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.256
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	216.49
PM7_COSMO_Volue_cubic_ang	230.91
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	13.256
PM7_Energy_Gap_ev	9.019
PM7_Global_Hardness_ev	4.5095
PM7_Global_Softness_ev	0.22175407473112319
PM7_Chemical_Potential_ev	-8.7465
PM7_Electronigativity_ev	8.7465
PM7_Back_Donation_Energy_ev	-1.127375
PM7_Electrophilicity_ev	8.482233313005876
OPENEYE_Name	(~{R})-benzyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)Cc1ccccc1
Canonical_SMILES	C#CC[N@H+](Cc1ccccc1)C
InChI	1/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1/fC11H14N/h12H/q+1
InChI_3D	1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1
AuxInfo	1/1/N:1,9,2,3,4,5,6,7,10,11,8,12/E:(5,6)(7,8)/F:m/E:m/rA:26cCCCCCCCCCCCN+HHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s2;s8;s9s10s11;s1;s3;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;/rC:0,7.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;
Duplicates	DB01626_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01626_p7.sdf