CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193592_s0_p7 (106912)

Formula C₁₄H₃₃N₂O₄

MW 293.43

InChIKey NSOXQYCFHDMMGV-NKGMKEGHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -2.3035

PSA 88.6

MR 81.1089

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.44296

PM7_Total_Energy_ev -3712.79387

PM7_Electronic_Energy_ev -29237.81809

PM7_Dipole_Debye 6.42492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.045

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 344.17

PM7_COSMO_Volue_cubic_ang 413.61

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 12.045

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -7.9405

PM7_Electronigativity_ev 7.9405

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 7.680782098915824

OPENEYE_Name bis[(2~{S})-2-hydroxypropyl]-[2-[[(2~{R})-2-hydroxypropyl]-[(2~{S})-2-hydroxypropyl]amino]ethyl]ammonium

SMILES CC(CN(CC[NH+](CC(C)O)CC(C)O)CC(C)O)O

Canonical_SMILES C[C@H](CN(C[C@@H](O)C)CC[N@H+](C[C@@H](O)C)C[C@@H](O)C)O

InChI 1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/p+1/fC14H33N2O4/h15H/q+1

InChI_3D 1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/p+1/t11-,12-,13-,14+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18,19,20)/F:3,4,1,2,6,5,9,10,7,8,13,14,11,12,16,15,19,20,17,18/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/rA:53cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s1s7;s2s8;s3s9;s4s10;s5s7s8;s6s9s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s16;/rC:;2.5981,4.5,0;-4.0981,1.9019,0;-1.0981,7.0981,0;-.866,3.5,0;-1.7321,4,0;0,2,0;.866,3.5,0;-3.0981,3.634,0;-2.0981,5.366,0;0,1,0;1.7321,4,0;-3.5981,2.7679,0;-1.5981,6.2321,0;0,3,0;-2.5981,4.5,0;-1,1,0;1.2321,4.866,0;-4.4641,3.2679,0;-.7321,5.7321,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-4.5311,2.1519,0;-3.6651,1.6519,0;-4.3481,1.4689,0;-1.5311,7.3481,0;-.8481,7.5311,0;-.6651,6.8481,0;-1.116,3.067,0;-.616,3.933,0;-1.4821,4.433,0;-1.9821,3.567,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;-3.5311,3.884,0;-2.6651,3.384,0;-1.6651,5.116,0;-2.5311,5.616,0;.5,1,0;1.9821,3.567,0;-3.1651,2.5179,0;-2.0311,6.4821,0;-1.25,.567,0;1.4821,5.299,0;-4.8971,3.0179,0;-.299,5.9821,0;-3.0311,4.75,0;

Duplicates ChEBI193592_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.sdf

Formula	C₁₄H₃₃N₂O₄
MW	293.43
InChIKey	NSOXQYCFHDMMGV-NKGMKEGHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-2.3035
PSA	88.6
MR	81.1089
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.44296
PM7_Total_Energy_ev	-3712.79387
PM7_Electronic_Energy_ev	-29237.81809
PM7_Dipole_Debye	6.42492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.045
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	344.17
PM7_COSMO_Volue_cubic_ang	413.61
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	12.045
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-7.9405
PM7_Electronigativity_ev	7.9405
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	7.680782098915824
OPENEYE_Name	bis[(2~{S})-2-hydroxypropyl]-[2-[[(2~{R})-2-hydroxypropyl]-[(2~{S})-2-hydroxypropyl]amino]ethyl]ammonium
SMILES	CC(CN(CC[NH+](CC(C)O)CC(C)O)CC(C)O)O
Canonical_SMILES	C[C@H](CN(C[C@@H](O)C)CC[N@H+](C[C@@H](O)C)C[C@@H](O)C)O
InChI	1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/p+1/fC14H33N2O4/h15H/q+1
InChI_3D	1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3/p+1/t11-,12-,13-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18,19,20)/F:3,4,1,2,6,5,9,10,7,8,13,14,11,12,16,15,19,20,17,18/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/rA:53cCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;;;;s1s7;s2s8;s3s9;s4s10;s5s7s8;s6s9s10;s11;s12;s13;s14;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s16;/rC:;2.5981,4.5,0;-4.0981,1.9019,0;-1.0981,7.0981,0;-.866,3.5,0;-1.7321,4,0;0,2,0;.866,3.5,0;-3.0981,3.634,0;-2.0981,5.366,0;0,1,0;1.7321,4,0;-3.5981,2.7679,0;-1.5981,6.2321,0;0,3,0;-2.5981,4.5,0;-1,1,0;1.2321,4.866,0;-4.4641,3.2679,0;-.7321,5.7321,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-4.5311,2.1519,0;-3.6651,1.6519,0;-4.3481,1.4689,0;-1.5311,7.3481,0;-.8481,7.5311,0;-.6651,6.8481,0;-1.116,3.067,0;-.616,3.933,0;-1.4821,4.433,0;-1.9821,3.567,0;.5,2,0;-.5,2,0;.616,3.933,0;1.116,3.067,0;-3.5311,3.884,0;-2.6651,3.384,0;-1.6651,5.116,0;-2.5311,5.616,0;.5,1,0;1.9821,3.567,0;-3.1651,2.5179,0;-2.0311,6.4821,0;-1.25,.567,0;1.4821,5.299,0;-4.8971,3.0179,0;-.299,5.9821,0;-3.0311,4.75,0;
Duplicates	ChEBI193592_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p7.sdf