CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03639_p0 (3920)

Formula C₈H₂₂N₄

MW 174.29

InChIKey SKGAVCHIFDRDTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.178

PSA 90.09

MR 51.4939

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.14658

PM7_Total_Energy_ev -2024.00745

PM7_Electronic_Energy_ev -11964.52488

PM7_Dipole_Debye 3.38139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev 2.928

PM7_COSMO_Area_square_ang 252.16

PM7_COSMO_Volue_cubic_ang 248.98

PM7_Electron_Affinity_ev -2.928

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 12.491

PM7_Global_Hardness_ev 6.2455

PM7_Global_Softness_ev 0.1601152830037627

PM7_Chemical_Potential_ev -3.3175

PM7_Electronigativity_ev 3.3175

PM7_Back_Donation_Energy_ev -1.561375

PM7_Electrophilicity_ev 0.8810988912016652

OPENEYE_Name ~{N}"-(7-aminoheptyl)methanetriamine

SMILES C(CCCN)CCCNC(N)N

Canonical_SMILES NCCCCCCCNC(N)N

InChI 1/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2

InChI_3D 1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/rA:34nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6;s8;s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-4.5,-.866,0;4,0,0;-5.366,-.366,0;-5,-1.732,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;-4.067,-1.116,0;4.25,.433,0;4.25,-.433,0;-5.366,.134,0;-5.799,-.616,0;-5.5,-1.732,0;-4.75,-2.1651,0;-4.25,.433,0;

Duplicates DB03639_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.sdf

Formula	C₈H₂₂N₄
MW	174.29
InChIKey	SKGAVCHIFDRDTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.178
PSA	90.09
MR	51.4939
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.14658
PM7_Total_Energy_ev	-2024.00745
PM7_Electronic_Energy_ev	-11964.52488
PM7_Dipole_Debye	3.38139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	2.928
PM7_COSMO_Area_square_ang	252.16
PM7_COSMO_Volue_cubic_ang	248.98
PM7_Electron_Affinity_ev	-2.928
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	12.491
PM7_Global_Hardness_ev	6.2455
PM7_Global_Softness_ev	0.1601152830037627
PM7_Chemical_Potential_ev	-3.3175
PM7_Electronigativity_ev	3.3175
PM7_Back_Donation_Energy_ev	-1.561375
PM7_Electrophilicity_ev	0.8810988912016652
OPENEYE_Name	~{N}"-(7-aminoheptyl)methanetriamine
SMILES	C(CCCN)CCCNC(N)N
Canonical_SMILES	NCCCCCCCNC(N)N
InChI	1/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
InChI_3D	1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/rA:34nCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;s6;s8;s8;s7s8;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-4.5,-.866,0;4,0,0;-5.366,-.366,0;-5,-1.732,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;-4.067,-1.116,0;4.25,.433,0;4.25,-.433,0;-5.366,.134,0;-5.799,-.616,0;-5.5,-1.732,0;-4.75,-2.1651,0;-4.25,.433,0;
Duplicates	DB03639_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03639_p0.sdf