CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17312_p7 (6301)

Formula C₁₂H₃₁N₄O

MW 247.4

InChIKey GUNURVWAJRRUAV-UOEBGKITNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 48

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP -2.5575

PSA 89.96

MR 74.8836

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 502.99749

PM7_Total_Energy_ev -2908.03894

PM7_Electronic_Energy_ev -20638.91622

PM7_Dipole_Debye 37.98976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.947

PM7_LUMO_Energy_ev -9.196

PM7_COSMO_Area_square_ang 337.25

PM7_COSMO_Volue_cubic_ang 351.87

PM7_Electron_Affinity_ev 9.196

PM7_Ionization_Energy_ev 16.947

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -13.0715

PM7_Electronigativity_ev 13.0715

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 22.04413782092633

OPENEYE_Name 3-acetamidopropyl-[4-(3-azaniumylpropylammonio)butyl]ammonium

SMILES C(=O)(C)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=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)/p+3/fC12H31N4O/h13-16H/q+3

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)/p+3

AuxInfo 1/1/N:2,3,4,5,6,9,7,8,11,12,10,1,13,15,16,14,17/F:m/rA:48nCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s15;s16;/rC:;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;5,10.3923,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;5.5,11.2583,0;0,1.7321,0;4.5,9.5263,0;1,3.4641,0;6,12.1244,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;4.567,10.6423,0;5.433,10.1423,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;2.433,4.9462,0;1.567,5.4462,0;5.933,11.0083,0;5.067,11.5083,0;.433,1.4821,0;-.433,1.9821,0;4.067,9.7763,0;4.933,9.2763,0;.567,3.7141,0;1.433,3.2141,0;6.433,11.8744,0;5.567,12.3744,0;-1,.866,0;4.433,8.4103,0;1.933,4.0801,0;6.25,12.5574,0;3.567,8.9103,0;1.067,4.5801,0;

Duplicates ChEBI17312_p7;ChEBI58101

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.sdf

Formula	C₁₂H₃₁N₄O
MW	247.4
InChIKey	GUNURVWAJRRUAV-UOEBGKITNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	48
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	-2.5575
PSA	89.96
MR	74.8836
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	502.99749
PM7_Total_Energy_ev	-2908.03894
PM7_Electronic_Energy_ev	-20638.91622
PM7_Dipole_Debye	37.98976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.947
PM7_LUMO_Energy_ev	-9.196
PM7_COSMO_Area_square_ang	337.25
PM7_COSMO_Volue_cubic_ang	351.87
PM7_Electron_Affinity_ev	9.196
PM7_Ionization_Energy_ev	16.947
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-13.0715
PM7_Electronigativity_ev	13.0715
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	22.04413782092633
OPENEYE_Name	3-acetamidopropyl-[4-(3-azaniumylpropylammonio)butyl]ammonium
SMILES	C(=O)(C)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCCNC(=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)/p+3/fC12H31N4O/h13-16H/q+3
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)/p+3
AuxInfo	1/1/N:2,3,4,5,6,9,7,8,11,12,10,1,13,15,16,14,17/F:m/rA:48nCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s15;s16;/rC:;-.5,-.866,0;3,6.9282,0;2.5,6.0622,0;5,10.3923,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;5.5,11.2583,0;0,1.7321,0;4.5,9.5263,0;1,3.4641,0;6,12.1244,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;4.567,10.6423,0;5.433,10.1423,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;2.433,4.9462,0;1.567,5.4462,0;5.933,11.0083,0;5.067,11.5083,0;.433,1.4821,0;-.433,1.9821,0;4.067,9.7763,0;4.933,9.2763,0;.567,3.7141,0;1.433,3.2141,0;6.433,11.8744,0;5.567,12.3744,0;-1,.866,0;4.433,8.4103,0;1.933,4.0801,0;6.25,12.5574,0;3.567,8.9103,0;1.067,4.5801,0;
Duplicates	ChEBI17312_p7;ChEBI58101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17312_p7.sdf