CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13238_s0_p7 (10967)

Formula C₇H₁₈N

MW 116.23

InChIKey VSRBKQFNFZQRBM-JXRIDSBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.1971

PSA 27.64

MR 39.7281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.22077

PM7_Total_Energy_ev -1283.34557

PM7_Electronic_Energy_ev -6976.98283

PM7_Dipole_Debye 11.31532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.099

PM7_LUMO_Energy_ev -3.744

PM7_COSMO_Area_square_ang 189.72

PM7_COSMO_Volue_cubic_ang 185.68

PM7_Electron_Affinity_ev 3.744

PM7_Ionization_Energy_ev 14.099

PM7_Energy_Gap_ev 10.355

PM7_Global_Hardness_ev 5.1775

PM7_Global_Softness_ev 0.19314340898116852

PM7_Chemical_Potential_ev -8.9215

PM7_Electronigativity_ev 8.9215

PM7_Back_Donation_Energy_ev -1.294375

PM7_Electrophilicity_ev 7.686447344278126

OPENEYE_Name [(1~{R})-1-methylhexyl]ammonium

SMILES CCCCCC(C)[NH3+]

Canonical_SMILES CCCCC[C@H]([NH3+])C

InChI 1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1/fC7H18N/h8H/q+1

InChI_3D 1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:26cCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-4,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-4,2.5,0;-4,1.5,0;-4.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-2,2.5,0;-2,1.5,0;-3,2.5,0;-3.5,1,0;-2.5,1,0;-3,.5,0;

Duplicates DB13238_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.sdf

Formula	C₇H₁₈N
MW	116.23
InChIKey	VSRBKQFNFZQRBM-JXRIDSBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.1971
PSA	27.64
MR	39.7281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.22077
PM7_Total_Energy_ev	-1283.34557
PM7_Electronic_Energy_ev	-6976.98283
PM7_Dipole_Debye	11.31532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.099
PM7_LUMO_Energy_ev	-3.744
PM7_COSMO_Area_square_ang	189.72
PM7_COSMO_Volue_cubic_ang	185.68
PM7_Electron_Affinity_ev	3.744
PM7_Ionization_Energy_ev	14.099
PM7_Energy_Gap_ev	10.355
PM7_Global_Hardness_ev	5.1775
PM7_Global_Softness_ev	0.19314340898116852
PM7_Chemical_Potential_ev	-8.9215
PM7_Electronigativity_ev	8.9215
PM7_Back_Donation_Energy_ev	-1.294375
PM7_Electrophilicity_ev	7.686447344278126
OPENEYE_Name	[(1~{R})-1-methylhexyl]ammonium
SMILES	CCCCCC(C)[NH3+]
Canonical_SMILES	CCCCC[C@H]([NH3+])C
InChI	1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1/fC7H18N/h8H/q+1
InChI_3D	1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/p+1/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:26cCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s2s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;/rC:;-4,2,0;0,1,0;0,2,0;-1,2,0;-2,2,0;-3,2,0;-3,1,0;.5,0,0;0,-.5,0;-.5,0,0;-4,2.5,0;-4,1.5,0;-4.5,2,0;-.5,1,0;.5,1,0;0,2.5,0;.5,2,0;-1,2.5,0;-1,1.5,0;-2,2.5,0;-2,1.5,0;-3,2.5,0;-3.5,1,0;-2.5,1,0;-3,.5,0;
Duplicates	DB13238_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13238_s0_p7.sdf