CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3566_m1 (1377)

Formula C₂₁H₃₈N

MW 304.54

InChIKey NEUSVAOJNUQRTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 16

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 8.57

logP 6.4554

PSA 3.88

MR 102.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.82058

PM7_Total_Energy_ev -3273.5687

PM7_Electronic_Energy_ev -25157.53212

PM7_Dipole_Debye 33.46549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.056

PM7_LUMO_Energy_ev -5.485

PM7_COSMO_Area_square_ang 430.26

PM7_COSMO_Volue_cubic_ang 455.87

PM7_Electron_Affinity_ev 5.485

PM7_Ionization_Energy_ev 12.056

PM7_Energy_Gap_ev 6.571

PM7_Global_Hardness_ev 3.2855

PM7_Global_Softness_ev 0.3043676761527926

PM7_Chemical_Potential_ev -8.7705

PM7_Electronigativity_ev 8.7705

PM7_Back_Donation_Energy_ev -0.821375

PM7_Electrophilicity_ev 11.70623500989195

OPENEYE_Name 1-hexadecylpyridin-1-ium

SMILES c1cc[n+](cc1)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC[n+]1ccccc1

InChI 1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1

InChI_3D 1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1

AuxInfo 1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,2,3,21,4,5,22/E:(17,18)(20,21)/CRV:22+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d4s5s21;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;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;0,18.0104,0;0,17.0104,0;0,16.0104,0;0,15.0104,0;0,14.0104,0;0,13.0104,0;0,12.0104,0;0,11.0104,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,18.0104,0;-.5,18.0104,0;0,18.5104,0;-.5,17.0104,0;.5,17.0104,0;-.5,16.0104,0;.5,16.0104,0;-.5,15.0104,0;.5,15.0104,0;-.5,14.0104,0;.5,14.0104,0;-.5,13.0104,0;.5,13.0104,0;-.5,12.0104,0;.5,12.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI3566_m1;ChEBI32914;ChEBI32915_m1;ChEBI77052_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.sdf

Formula	C₂₁H₃₈N
MW	304.54
InChIKey	NEUSVAOJNUQRTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	16
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	8.57
logP	6.4554
PSA	3.88
MR	102.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.82058
PM7_Total_Energy_ev	-3273.5687
PM7_Electronic_Energy_ev	-25157.53212
PM7_Dipole_Debye	33.46549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.056
PM7_LUMO_Energy_ev	-5.485
PM7_COSMO_Area_square_ang	430.26
PM7_COSMO_Volue_cubic_ang	455.87
PM7_Electron_Affinity_ev	5.485
PM7_Ionization_Energy_ev	12.056
PM7_Energy_Gap_ev	6.571
PM7_Global_Hardness_ev	3.2855
PM7_Global_Softness_ev	0.3043676761527926
PM7_Chemical_Potential_ev	-8.7705
PM7_Electronigativity_ev	8.7705
PM7_Back_Donation_Energy_ev	-0.821375
PM7_Electrophilicity_ev	11.70623500989195
OPENEYE_Name	1-hexadecylpyridin-1-ium
SMILES	c1cc[n+](cc1)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC[n+]1ccccc1
InChI	1/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1
InChI_3D	1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1
AuxInfo	1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,1,20,2,3,21,4,5,22/E:(17,18)(20,21)/CRV:22+1/rA:60nCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d4s5s21;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;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;0,18.0104,0;0,17.0104,0;0,16.0104,0;0,15.0104,0;0,14.0104,0;0,13.0104,0;0,12.0104,0;0,11.0104,0;0,10.0104,0;0,9.0104,0;0,8.0104,0;0,7.0104,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,18.0104,0;-.5,18.0104,0;0,18.5104,0;-.5,17.0104,0;.5,17.0104,0;-.5,16.0104,0;.5,16.0104,0;-.5,15.0104,0;.5,15.0104,0;-.5,14.0104,0;.5,14.0104,0;-.5,13.0104,0;.5,13.0104,0;-.5,12.0104,0;.5,12.0104,0;-.5,11.0104,0;.5,11.0104,0;-.5,10.0104,0;.5,10.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,8.0104,0;-.5,8.0104,0;.5,7.0104,0;-.5,7.0104,0;.5,6.0104,0;-.5,6.0104,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI3566_m1;ChEBI32914;ChEBI32915_m1;ChEBI77052_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3566_m1.sdf