CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13282 (11016)

Formula C₂₁H₃₈N

MW 304.54

InChIKey CYDRXTMLKJDRQH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.62

logP 6.1839

PSA 0

MR 101.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.71416

PM7_Total_Energy_ev -3273.244

PM7_Electronic_Energy_ev -29539.56206

PM7_Dipole_Debye 14.21339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.964

PM7_LUMO_Energy_ev -3.948

PM7_COSMO_Area_square_ang 373.15

PM7_COSMO_Volue_cubic_ang 473.82

PM7_Electron_Affinity_ev 3.948

PM7_Ionization_Energy_ev 12.964

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -8.456

PM7_Electronigativity_ev 8.456

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 7.930782608695652

OPENEYE_Name benzyl-dodecyl-dimethyl-ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C

InChI 1/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1

InChI_3D 1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1

AuxInfo 1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,1,2,3,20,4,5,21,10,6,22/E:(2,3)(14,15)(17,18)/CRV:22+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s8s9s10s21;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-12,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-11,4.0104,0;-10,4.0104,0;-9,4.0104,0;-8,4.0104,0;-7,4.0104,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12,3.5104,0;-12,4.5104,0;-12.5,4.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-11,4.5104,0;-11,3.5104,0;-10,4.5104,0;-10,3.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;

Duplicates DB13282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.sdf

Formula	C₂₁H₃₈N
MW	304.54
InChIKey	CYDRXTMLKJDRQH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.62
logP	6.1839
PSA	0
MR	101.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.71416
PM7_Total_Energy_ev	-3273.244
PM7_Electronic_Energy_ev	-29539.56206
PM7_Dipole_Debye	14.21339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.964
PM7_LUMO_Energy_ev	-3.948
PM7_COSMO_Area_square_ang	373.15
PM7_COSMO_Volue_cubic_ang	473.82
PM7_Electron_Affinity_ev	3.948
PM7_Ionization_Energy_ev	12.964
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-8.456
PM7_Electronigativity_ev	8.456
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	7.930782608695652
OPENEYE_Name	benzyl-dodecyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C
InChI	1/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
InChI_3D	1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1
AuxInfo	1/0/N:7,8,9,11,12,13,14,15,16,17,18,19,1,2,3,20,4,5,21,10,6,22/E:(2,3)(14,15)(17,18)/CRV:22+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s8s9s10s21;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-12,4.0104,0;1,4.0104,0;0,5.0104,0;0,3.0104,0;-11,4.0104,0;-10,4.0104,0;-9,4.0104,0;-8,4.0104,0;-7,4.0104,0;-6,4.0104,0;-5,4.0104,0;-4,4.0104,0;-3,4.0104,0;-2,4.0104,0;-1,4.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-12,3.5104,0;-12,4.5104,0;-12.5,4.0104,0;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;.5,3.0104,0;-.5,3.0104,0;-11,4.5104,0;-11,3.5104,0;-10,4.5104,0;-10,3.5104,0;-9,3.5104,0;-9,4.5104,0;-8,3.5104,0;-8,4.5104,0;-7,3.5104,0;-7,4.5104,0;-6,3.5104,0;-6,4.5104,0;-5,3.5104,0;-5,4.5104,0;-4,3.5104,0;-4,4.5104,0;-3,3.5104,0;-3,4.5104,0;-2,3.5104,0;-2,4.5104,0;-1,3.5104,0;-1,4.5104,0;
Duplicates	DB13282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13282.sdf