CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193592_s0_p0 (106911)

Formula C₁₄H₃₂N₂O₄

MW 292.42

InChIKey NSOXQYCFHDMMGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -0.8864

PSA 87.4

MR 79.8512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.98013

PM7_Total_Energy_ev -3705.44349

PM7_Electronic_Energy_ev -28570.10735

PM7_Dipole_Debye 2.68992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.811

PM7_LUMO_Energy_ev 1.991

PM7_COSMO_Area_square_ang 348.85

PM7_COSMO_Volue_cubic_ang 418.75

PM7_Electron_Affinity_ev -1.991

PM7_Ionization_Energy_ev 8.811

PM7_Energy_Gap_ev 10.802

PM7_Global_Hardness_ev 5.401

PM7_Global_Softness_ev 0.18515089798185522

PM7_Chemical_Potential_ev -3.41

PM7_Electronigativity_ev 3.41

PM7_Back_Donation_Energy_ev -1.35025

PM7_Electrophilicity_ev 1.0764765784114052

OPENEYE_Name (2~{R})-1-[2-[bis[(2~{S})-2-hydroxypropyl]amino]ethyl-[(2~{S})-2-hydroxypropyl]amino]propan-2-ol

SMILES CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O

Canonical_SMILES C[C@H](CN(C[C@@H](O)C)CCN(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

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/t11-,12-,13-,14+/m0/s1

AuxInfo 1/0/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)/rA:52cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5981,4.5,0;-2.5981,7.5,0;-5.1962,3,0;-.866,3.5,0;-1.7321,4,0;0,2,0;.866,3.5,0;-2.5981,5.5,0;-3.4641,4,0;0,1,0;1.7321,4,0;-2.5981,6.5,0;-4.3301,3.5,0;0,3,0;-2.5981,4.5,0;-1,1,0;1.2321,4.866,0;-3.5981,6.5,0;-3.8301,2.634,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-2.0981,7.5,0;-3.0981,7.5,0;-2.5981,8,0;-4.9462,2.567,0;-5.4462,3.433,0;-5.6292,2.75,0;-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;-3.0981,5.5,0;-2.0981,5.5,0;-3.2141,3.567,0;-3.7141,4.433,0;.5,1,0;1.9821,3.567,0;-2.0981,6.5,0;-4.5801,3.933,0;-1.25,.567,0;1.4821,5.299,0;-3.8481,6.933,0;-4.0801,2.201,0;

Duplicates ChEBI193592_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.sdf

Formula	C₁₄H₃₂N₂O₄
MW	292.42
InChIKey	NSOXQYCFHDMMGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-0.8864
PSA	87.4
MR	79.8512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.98013
PM7_Total_Energy_ev	-3705.44349
PM7_Electronic_Energy_ev	-28570.10735
PM7_Dipole_Debye	2.68992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.811
PM7_LUMO_Energy_ev	1.991
PM7_COSMO_Area_square_ang	348.85
PM7_COSMO_Volue_cubic_ang	418.75
PM7_Electron_Affinity_ev	-1.991
PM7_Ionization_Energy_ev	8.811
PM7_Energy_Gap_ev	10.802
PM7_Global_Hardness_ev	5.401
PM7_Global_Softness_ev	0.18515089798185522
PM7_Chemical_Potential_ev	-3.41
PM7_Electronigativity_ev	3.41
PM7_Back_Donation_Energy_ev	-1.35025
PM7_Electrophilicity_ev	1.0764765784114052
OPENEYE_Name	(2~{R})-1-[2-[bis[(2~{S})-2-hydroxypropyl]amino]ethyl-[(2~{S})-2-hydroxypropyl]amino]propan-2-ol
SMILES	CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O
Canonical_SMILES	C[C@H](CN(C[C@@H](O)C)CCN(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
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/t11-,12-,13-,14+/m0/s1
AuxInfo	1/0/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)/rA:52cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;2.5981,4.5,0;-2.5981,7.5,0;-5.1962,3,0;-.866,3.5,0;-1.7321,4,0;0,2,0;.866,3.5,0;-2.5981,5.5,0;-3.4641,4,0;0,1,0;1.7321,4,0;-2.5981,6.5,0;-4.3301,3.5,0;0,3,0;-2.5981,4.5,0;-1,1,0;1.2321,4.866,0;-3.5981,6.5,0;-3.8301,2.634,0;.5,0,0;0,-.5,0;-.5,0,0;2.8481,4.067,0;2.3481,4.933,0;3.0311,4.75,0;-2.0981,7.5,0;-3.0981,7.5,0;-2.5981,8,0;-4.9462,2.567,0;-5.4462,3.433,0;-5.6292,2.75,0;-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;-3.0981,5.5,0;-2.0981,5.5,0;-3.2141,3.567,0;-3.7141,4.433,0;.5,1,0;1.9821,3.567,0;-2.0981,6.5,0;-4.5801,3.933,0;-1.25,.567,0;1.4821,5.299,0;-3.8481,6.933,0;-4.0801,2.201,0;
Duplicates	ChEBI193592_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193592_s0_p0.sdf