CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13285_s0_p7 (11020)

Formula C₁₁H₁₈N

MW 164.27

InChIKey YAGBSNMZQKEFCO-HHUWQYRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 3

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 2.76

logP 1.2009

PSA 16.61

MR 54.6954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.93142

PM7_Total_Energy_ev -1774.10909

PM7_Electronic_Energy_ev -10960.84347

PM7_Dipole_Debye 10.74551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.535

PM7_LUMO_Energy_ev -3.72

PM7_COSMO_Area_square_ang 226.2

PM7_COSMO_Volue_cubic_ang 239.39

PM7_Electron_Affinity_ev 3.72

PM7_Ionization_Energy_ev 12.535

PM7_Energy_Gap_ev 8.815

PM7_Global_Hardness_ev 4.4075

PM7_Global_Softness_ev 0.22688598979013047

PM7_Chemical_Potential_ev -8.1275

PM7_Electronigativity_ev 8.1275

PM7_Back_Donation_Energy_ev -1.101875

PM7_Electrophilicity_ev 7.493619540555871

OPENEYE_Name ethyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(C)[NH2+]CC

Canonical_SMILES CC[NH2+][C@H](Cc1ccccc1)C

InChI 1/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/p+1/fC11H18N/h12H/q+1

InChI_3D 1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,10,1,2,3,4,5,9,11,6,12/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,4.0104,0;0,5.0104,0;0,3.0104,0;-2,4.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates DB13285_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.sdf

Formula	C₁₁H₁₈N
MW	164.27
InChIKey	YAGBSNMZQKEFCO-HHUWQYRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	3
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	2.76
logP	1.2009
PSA	16.61
MR	54.6954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.93142
PM7_Total_Energy_ev	-1774.10909
PM7_Electronic_Energy_ev	-10960.84347
PM7_Dipole_Debye	10.74551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.535
PM7_LUMO_Energy_ev	-3.72
PM7_COSMO_Area_square_ang	226.2
PM7_COSMO_Volue_cubic_ang	239.39
PM7_Electron_Affinity_ev	3.72
PM7_Ionization_Energy_ev	12.535
PM7_Energy_Gap_ev	8.815
PM7_Global_Hardness_ev	4.4075
PM7_Global_Softness_ev	0.22688598979013047
PM7_Chemical_Potential_ev	-8.1275
PM7_Electronigativity_ev	8.1275
PM7_Back_Donation_Energy_ev	-1.101875
PM7_Electrophilicity_ev	7.493619540555871
OPENEYE_Name	ethyl-[(1~{S})-1-methyl-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C)[NH2+]CC
Canonical_SMILES	CC[NH2+][C@H](Cc1ccccc1)C
InChI	1/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/p+1/fC11H18N/h12H/q+1
InChI_3D	1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,10,1,2,3,4,5,9,11,6,12/E:(5,6)(7,8)/F:m/E:m/rA:30cCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s8s9;s10s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,4.0104,0;0,5.0104,0;0,3.0104,0;-2,4.0104,0;0,4.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,4.5104,0;-3,3.5104,0;-3.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-2,3.5104,0;-2,4.5104,0;.5,4.0104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	DB13285_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13285_s0_p7.sdf