CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06706_s0_p7 (6030)

Formula C₉H₂₀N

MW 142.26

InChIKey XVQUOJBERHHONY-SHWJNVORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

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 2.09

logP 1.3145

PSA 16.61

MR 48.9624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.69598

PM7_Total_Energy_ev -1555.6516

PM7_Electronic_Energy_ev -9286.86842

PM7_Dipole_Debye 9.74659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.313

PM7_LUMO_Energy_ev -3.83

PM7_COSMO_Area_square_ang 218.94

PM7_COSMO_Volue_cubic_ang 225.91

PM7_Electron_Affinity_ev 3.83

PM7_Ionization_Energy_ev 12.313

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -8.0715

PM7_Electronigativity_ev 8.0715

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 7.679961363904279

OPENEYE_Name [(1~{S})-1,5-dimethylhex-4-enyl]-methyl-ammonium

SMILES C(=C(C)C)CCC(C)[NH2+]C

Canonical_SMILES C[NH2+][C@H](CCC=C(C)C)C

InChI 1/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/fC9H20N/h10H/q+1

InChI_3D 1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10/E:(1,2)/F:m/E:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;s1;s7;s5s8;s6s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-3.2321,1.5981,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2.366,2.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-3.4821,2.0311,0;-2.9821,1.1651,0;-3.6651,1.3481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.116,1.6651,0;-2.616,2.5311,0;

Duplicates DB06706_s0_p7;DB16136_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.sdf

Formula	C₉H₂₀N
MW	142.26
InChIKey	XVQUOJBERHHONY-SHWJNVORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
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	2.09
logP	1.3145
PSA	16.61
MR	48.9624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.69598
PM7_Total_Energy_ev	-1555.6516
PM7_Electronic_Energy_ev	-9286.86842
PM7_Dipole_Debye	9.74659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.313
PM7_LUMO_Energy_ev	-3.83
PM7_COSMO_Area_square_ang	218.94
PM7_COSMO_Volue_cubic_ang	225.91
PM7_Electron_Affinity_ev	3.83
PM7_Ionization_Energy_ev	12.313
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-8.0715
PM7_Electronigativity_ev	8.0715
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	7.679961363904279
OPENEYE_Name	[(1~{S})-1,5-dimethylhex-4-enyl]-methyl-ammonium
SMILES	C(=C(C)C)CCC(C)[NH2+]C
Canonical_SMILES	C[NH2+][C@H](CCC=C(C)C)C
InChI	1/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/fC9H20N/h10H/q+1
InChI_3D	1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10/E:(1,2)/F:m/E:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;;s1;s7;s5s8;s6s9;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s10;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-3.2321,1.5981,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;-2.366,2.0981,0;.5,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-3.4821,2.0311,0;-2.9821,1.1651,0;-3.6651,1.3481,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.116,1.6651,0;-2.616,2.5311,0;
Duplicates	DB06706_s0_p7;DB16136_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p7.sdf