CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17312_p0 (6300)

Formula C₁₂H₂₈N₄O

MW 244.38

InChIKey GUNURVWAJRRUAV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.6938

PSA 79.18

MR 71.1105

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10768

PM7_Total_Energy_ev -2892.85932

PM7_Electronic_Energy_ev -19026.83586

PM7_Dipole_Debye 2.59407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 1.517

PM7_COSMO_Area_square_ang 336.98

PM7_COSMO_Volue_cubic_ang 347.11

PM7_Electron_Affinity_ev -1.517

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 10.723

PM7_Global_Hardness_ev 5.3615

PM7_Global_Softness_ev 0.18651496782616805

PM7_Chemical_Potential_ev -3.8445

PM7_Electronigativity_ev 3.8445

PM7_Back_Donation_Energy_ev -1.340375

PM7_Electrophilicity_ev 1.3783624218968573

OPENEYE_Name ~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide

SMILES C(=O)(C)NCCCNCCCCNCCCN

Canonical_SMILES NCCCNCCCCNCCCNC(=O)C

InChI 1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)

AuxInfo 1/1/N:2,3,4,5,6,9,7,8,11,12,10,1,13,15,16,14,17/F:m/rA:45nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s3;s4;s5;s6;s5;s6;s9;s1s10;s7s11;s8s12;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-9,-3.4641,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-10,-3.4641,0;-1.5,.866,0;-8,-3.4641,0;-3.5,.866,0;-11,-3.4641,0;-.5,.866,0;-7,-3.4641,0;-4.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-9,-3.9641,0;-9,-2.9641,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-10,-2.9641,0;-10,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;-8,-3.9641,0;-8,-2.9641,0;-3.5,1.366,0;-3.5,.366,0;-11.25,-3.0311,0;-11.25,-3.8971,0;-.25,1.299,0;-6.75,-3.8971,0;-4.75,1.299,0;

Duplicates ChEBI17312_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.sdf

Formula	C₁₂H₂₈N₄O
MW	244.38
InChIKey	GUNURVWAJRRUAV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.6938
PSA	79.18
MR	71.1105
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10768
PM7_Total_Energy_ev	-2892.85932
PM7_Electronic_Energy_ev	-19026.83586
PM7_Dipole_Debye	2.59407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	1.517
PM7_COSMO_Area_square_ang	336.98
PM7_COSMO_Volue_cubic_ang	347.11
PM7_Electron_Affinity_ev	-1.517
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	10.723
PM7_Global_Hardness_ev	5.3615
PM7_Global_Softness_ev	0.18651496782616805
PM7_Chemical_Potential_ev	-3.8445
PM7_Electronigativity_ev	3.8445
PM7_Back_Donation_Energy_ev	-1.340375
PM7_Electrophilicity_ev	1.3783624218968573
OPENEYE_Name	~{N}-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
SMILES	C(=O)(C)NCCCNCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNCCCNC(=O)C
InChI	1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
AuxInfo	1/1/N:2,3,4,5,6,9,7,8,11,12,10,1,13,15,16,14,17/F:m/rA:45nCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s3;s4;s5;s6;s5;s6;s9;s1s10;s7s11;s8s12;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;/rC:;-.5,-.866,0;-6,-1.7321,0;-5.5,-.866,0;-9,-3.4641,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-10,-3.4641,0;-1.5,.866,0;-8,-3.4641,0;-3.5,.866,0;-11,-3.4641,0;-.5,.866,0;-7,-3.4641,0;-4.5,.866,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-9,-3.9641,0;-9,-2.9641,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-10,-2.9641,0;-10,-3.9641,0;-1.5,.366,0;-1.5,1.366,0;-8,-3.9641,0;-8,-2.9641,0;-3.5,1.366,0;-3.5,.366,0;-11.25,-3.0311,0;-11.25,-3.8971,0;-.25,1.299,0;-6.75,-3.8971,0;-4.75,1.299,0;
Duplicates	ChEBI17312_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p0.sdf