CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28101_p7 (8027)

Formula C₁₄H₃₂N₄O₂

MW 288.43

InChIKey NPDTUDWGJMBVEP-CAPIATSUNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP -1.2724

PSA 91.42

MR 83.5342

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.50307

PM7_Total_Energy_ev -3474.89566

PM7_Electronic_Energy_ev -26425.16673

PM7_Dipole_Debye 5.51622

PM7_Point_Group C2

PM7_HOMO_Energy_ev -15.526

PM7_LUMO_Energy_ev -5.216

PM7_COSMO_Area_square_ang 358.7

PM7_COSMO_Volue_cubic_ang 392.19

PM7_Electron_Affinity_ev 5.216

PM7_Ionization_Energy_ev 15.526

PM7_Energy_Gap_ev 10.31

PM7_Global_Hardness_ev 5.155

PM7_Global_Softness_ev 0.19398642095053345

PM7_Chemical_Potential_ev -10.371

PM7_Electronigativity_ev 10.371

PM7_Back_Donation_Energy_ev -1.28875

PM7_Electrophilicity_ev 10.432360911736179

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

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

Canonical_SMILES CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C

InChI 1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2/fC14H32N4O2/h15-18H/q+2

InChI_3D 1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2

AuxInfo 1/1/N:3,4,5,6,7,8,9,10,13,14,11,12,1,2,17,18,15,16,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s5;s6;s7;s8;s7;s8;s1s11;s2s12;s9s13;s10s14;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;s18;/rC:;-14,1.7321,0;-.5,-.866,0;-15,1.7321,0;-6.5,.866,0;-7.5,.866,0;-2.5,.866,0;-11.5,.866,0;-5.5,.866,0;-8.5,.866,0;-1.5,.866,0;-12.5,.866,0;-3.5,.866,0;-10.5,.866,0;-.5,.866,0;-13.5,.866,0;-4.5,.866,0;-9.5,.866,0;1,0,0;-13.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-15,2.2321,0;-15,1.2321,0;-15.5,1.7321,0;-6.5,.366,0;-6.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-12.5,1.366,0;-12.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-.25,1.299,0;-13.75,.433,0;-4.5,.366,0;-9.5,1.366,0;-4.5,1.366,0;-9.5,.366,0;

Duplicates ChEBI28101_p7;ChEBI58550;ChEBI178484_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.sdf

Formula	C₁₄H₃₂N₄O₂
MW	288.43
InChIKey	NPDTUDWGJMBVEP-CAPIATSUNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	-1.2724
PSA	91.42
MR	83.5342
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.50307
PM7_Total_Energy_ev	-3474.89566
PM7_Electronic_Energy_ev	-26425.16673
PM7_Dipole_Debye	5.51622
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-15.526
PM7_LUMO_Energy_ev	-5.216
PM7_COSMO_Area_square_ang	358.7
PM7_COSMO_Volue_cubic_ang	392.19
PM7_Electron_Affinity_ev	5.216
PM7_Ionization_Energy_ev	15.526
PM7_Energy_Gap_ev	10.31
PM7_Global_Hardness_ev	5.155
PM7_Global_Softness_ev	0.19398642095053345
PM7_Chemical_Potential_ev	-10.371
PM7_Electronigativity_ev	10.371
PM7_Back_Donation_Energy_ev	-1.28875
PM7_Electrophilicity_ev	10.432360911736179
OPENEYE_Name	3-acetamidopropyl-[4-(3-acetamidopropylammonio)butyl]ammonium
SMILES	C(=O)(C)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C
Canonical_SMILES	CC(=O)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)C
InChI	1/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2/fC14H32N4O2/h15-18H/q+2
InChI_3D	1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+2
AuxInfo	1/1/N:3,4,5,6,7,8,9,10,13,14,11,12,1,2,17,18,15,16,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/gE:(1,2)/F:m/E:m/rA:52nCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;;s5;s6;s7;s8;s7;s8;s1s11;s2s12;s9s13;s10s14;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s17;s18;/rC:;-14,1.7321,0;-.5,-.866,0;-15,1.7321,0;-6.5,.866,0;-7.5,.866,0;-2.5,.866,0;-11.5,.866,0;-5.5,.866,0;-8.5,.866,0;-1.5,.866,0;-12.5,.866,0;-3.5,.866,0;-10.5,.866,0;-.5,.866,0;-13.5,.866,0;-4.5,.866,0;-9.5,.866,0;1,0,0;-13.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-15,2.2321,0;-15,1.2321,0;-15.5,1.7321,0;-6.5,.366,0;-6.5,1.366,0;-7.5,1.366,0;-7.5,.366,0;-2.5,1.366,0;-2.5,.366,0;-11.5,.366,0;-11.5,1.366,0;-5.5,.366,0;-5.5,1.366,0;-8.5,1.366,0;-8.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-12.5,1.366,0;-12.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-10.5,.366,0;-10.5,1.366,0;-.25,1.299,0;-13.75,.433,0;-4.5,.366,0;-9.5,1.366,0;-4.5,1.366,0;-9.5,.366,0;
Duplicates	ChEBI28101_p7;ChEBI58550;ChEBI178484_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28101_p7.sdf