CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06706_s0_p0 (6029)

Formula C₉H₁₉N

MW 141.26

InChIKey XVQUOJBERHHONY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.7316

PSA 12.03

MR 47.7047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.83713

PM7_Total_Energy_ev -1548.51355

PM7_Electronic_Energy_ev -9006.83318

PM7_Dipole_Debye 1.59418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev 1.446

PM7_COSMO_Area_square_ang 217.18

PM7_COSMO_Volue_cubic_ang 223.5

PM7_Electron_Affinity_ev -1.446

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 10.324

PM7_Global_Hardness_ev 5.162

PM7_Global_Softness_ev 0.19372336303758234

PM7_Chemical_Potential_ev -3.716

PM7_Electronigativity_ev 3.716

PM7_Back_Donation_Energy_ev -1.2905

PM7_Electrophilicity_ev 1.3375296396745449

OPENEYE_Name (2~{S})-~{N},6-dimethylhept-5-en-2-amine

SMILES C(=C(C)C)CCC(C)NC

Canonical_SMILES CN[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

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

AuxInfo 1/0/N:3,4,5,6,7,1,8,2,9,10/E:(1,2)/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-2.366,1.0981,0;-.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;-2.866,1.0981,0;-1.866,1.0981,0;-2.366,.5981,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.799,2.3481,0;

Duplicates DB06706_s0_p0;DB16136_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.sdf

Formula	C₉H₁₉N
MW	141.26
InChIKey	XVQUOJBERHHONY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.7316
PSA	12.03
MR	47.7047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.83713
PM7_Total_Energy_ev	-1548.51355
PM7_Electronic_Energy_ev	-9006.83318
PM7_Dipole_Debye	1.59418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	1.446
PM7_COSMO_Area_square_ang	217.18
PM7_COSMO_Volue_cubic_ang	223.5
PM7_Electron_Affinity_ev	-1.446
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	10.324
PM7_Global_Hardness_ev	5.162
PM7_Global_Softness_ev	0.19372336303758234
PM7_Chemical_Potential_ev	-3.716
PM7_Electronigativity_ev	3.716
PM7_Back_Donation_Energy_ev	-1.2905
PM7_Electrophilicity_ev	1.3375296396745449
OPENEYE_Name	(2~{S})-~{N},6-dimethylhept-5-en-2-amine
SMILES	C(=C(C)C)CCC(C)NC
Canonical_SMILES	CN[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
InChI_3D	1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:3,4,5,6,7,1,8,2,9,10/E:(1,2)/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,3.4641,0;-2.366,1.0981,0;-.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;-2.866,1.0981,0;-1.866,1.0981,0;-2.366,.5981,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-1.067,2.8481,0;-2.799,2.3481,0;
Duplicates	DB06706_s0_p0;DB16136_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06706_s0_p0.sdf