CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01365_p7 (1552)

Formula C₁₁H₁₈N

MW 164.27

InChIKey RXQCGGRTAILOIN-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 3

Unbranched_Chain 2

Chiral_Centers 0

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 2.75

logP 1.2009

PSA 16.61

MR 54.7334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.46999

PM7_Total_Energy_ev -1774.02505

PM7_Electronic_Energy_ev -11291.41826

PM7_Dipole_Debye 11.54113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.534

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 217.44

PM7_COSMO_Volue_cubic_ang 241.26

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 12.534

PM7_Energy_Gap_ev 8.769

PM7_Global_Hardness_ev 4.3845

PM7_Global_Softness_ev 0.22807617744326605

PM7_Chemical_Potential_ev -8.1495

PM7_Electronigativity_ev 8.1495

PM7_Back_Donation_Energy_ev -1.096125

PM7_Electrophilicity_ev 7.573765566199111

OPENEYE_Name (1,1-dimethyl-2-phenyl-ethyl)-methyl-ammonium

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

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

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

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

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8s10;s9s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;/rC:;-.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;2,4.0104,0;0,3.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1,4.5104,0;1,3.5104,0;

Duplicates DB01365_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.sdf

Formula	C₁₁H₁₈N
MW	164.27
InChIKey	RXQCGGRTAILOIN-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	3
Unbranched_Chain	2
Chiral_Centers	0
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	2.75
logP	1.2009
PSA	16.61
MR	54.7334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.46999
PM7_Total_Energy_ev	-1774.02505
PM7_Electronic_Energy_ev	-11291.41826
PM7_Dipole_Debye	11.54113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.534
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	217.44
PM7_COSMO_Volue_cubic_ang	241.26
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	12.534
PM7_Energy_Gap_ev	8.769
PM7_Global_Hardness_ev	4.3845
PM7_Global_Softness_ev	0.22807617744326605
PM7_Chemical_Potential_ev	-8.1495
PM7_Electronigativity_ev	8.1495
PM7_Back_Donation_Energy_ev	-1.096125
PM7_Electrophilicity_ev	7.573765566199111
OPENEYE_Name	(1,1-dimethyl-2-phenyl-ethyl)-methyl-ammonium
SMILES	c1ccc(cc1)CC(C)(C)[NH2+]C
Canonical_SMILES	CC(Cc1ccccc1)([NH2+]C)C
InChI	1/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1/fC11H18N/h12H/q+1
InChI_3D	1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,10,6,11,12/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s8s10;s9s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;s12;/rC:;-.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;2,4.0104,0;0,3.0104,0;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;-1,3.5104,0;-1,4.5104,0;-1.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;-.5,3.0104,0;.5,3.0104,0;1,4.5104,0;1,3.5104,0;
Duplicates	DB01365_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01365_p7.sdf