CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188899_s0_p7 (103180)

Formula C₁₃H₂₅N₂O₄

MW 273.35

InChIKey DUSZWLYPHNEPCC-JGWIGGHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.6294

PSA 72.45

MR 79.9784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.70614

PM7_Total_Energy_ev -3482.54502

PM7_Electronic_Energy_ev -26807.23088

PM7_Dipole_Debye 9.32053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.253

PM7_LUMO_Energy_ev -4.06

PM7_COSMO_Area_square_ang 289.59

PM7_COSMO_Volue_cubic_ang 354.05

PM7_Electron_Affinity_ev 4.06

PM7_Ionization_Energy_ev 13.253

PM7_Energy_Gap_ev 9.193

PM7_Global_Hardness_ev 4.5965

PM7_Global_Softness_ev 0.21755683672359405

PM7_Chemical_Potential_ev -8.6565

PM7_Electronigativity_ev 8.6565

PM7_Back_Donation_Energy_ev -1.149125

PM7_Electrophilicity_ev 8.151309936908516

OPENEYE_Name ~{O}1-~{tert}-butyl ~{O}3-ethyl (3~{S})-1,4-diazepan-4-ium-1,3-dicarboxylate

SMILES C(=O)(C1CN(CCC[NH2+]1)C(=O)OC(C)(C)C)OCC

Canonical_SMILES CCOC(=O)[C@H]1[NH2+]CCCN(C1)C(=O)OC(C)(C)C

InChI 1/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3/p+1/fC13H25N2O4/h14H/q+1

InChI_3D 1S/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,3,4,5,6,7,1,2,13,14,15,16,17,18,19/E:(2,3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s6;;;;;s8;s9s10s11;s4s7;s2s5s6;d1;d2;s1s12;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;/rC:3.1552,.4445,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;2.2562,.0066,0;5.0236,2.3178,0;1.9654,5.6699,0;.9698,4.6655,0;2.9698,4.6743,0;4.1246,1.8799,0;1.9698,4.6699,0;1.6314,-.783,0;1.1181,1.4161,0;3.984,-.1152,0;.2422,3.6623,0;3.2255,1.442,0;1.9742,3.6699,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.1356,1.4748,0;2.5276,.9895,0;2.5696,-.383,0;5.2425,1.8683,0;4.8047,2.7673,0;5.4731,2.5367,0;1.4654,5.6677,0;2.4654,5.6721,0;1.9632,6.1699,0;.9676,5.1655,0;.972,4.1655,0;.4698,4.6633,0;2.972,4.1743,0;2.9676,5.1743,0;3.4698,4.6765,0;3.9056,2.3294,0;4.3435,1.4304,0;2.0825,-.9986,0;1.5212,-1.2707,0;

Duplicates ChEBI188899_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.sdf

Formula	C₁₃H₂₅N₂O₄
MW	273.35
InChIKey	DUSZWLYPHNEPCC-JGWIGGHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.6294
PSA	72.45
MR	79.9784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.70614
PM7_Total_Energy_ev	-3482.54502
PM7_Electronic_Energy_ev	-26807.23088
PM7_Dipole_Debye	9.32053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.253
PM7_LUMO_Energy_ev	-4.06
PM7_COSMO_Area_square_ang	289.59
PM7_COSMO_Volue_cubic_ang	354.05
PM7_Electron_Affinity_ev	4.06
PM7_Ionization_Energy_ev	13.253
PM7_Energy_Gap_ev	9.193
PM7_Global_Hardness_ev	4.5965
PM7_Global_Softness_ev	0.21755683672359405
PM7_Chemical_Potential_ev	-8.6565
PM7_Electronigativity_ev	8.6565
PM7_Back_Donation_Energy_ev	-1.149125
PM7_Electrophilicity_ev	8.151309936908516
OPENEYE_Name	~{O}1-~{tert}-butyl ~{O}3-ethyl (3~{S})-1,4-diazepan-4-ium-1,3-dicarboxylate
SMILES	C(=O)(C1CN(CCC[NH2+]1)C(=O)OC(C)(C)C)OCC
Canonical_SMILES	CCOC(=O)[C@H]1[NH2+]CCCN(C1)C(=O)OC(C)(C)C
InChI	1/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3/p+1/fC13H25N2O4/h14H/q+1
InChI_3D	1S/C13H24N2O4/c1-5-18-11(16)10-9-15(8-6-7-14-10)12(17)19-13(2,3)4/h10,14H,5-9H2,1-4H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,3,4,5,6,7,1,2,13,14,15,16,17,18,19/E:(2,3,4)/F:m/E:m/rA:44cCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s6;;;;;s8;s9s10s11;s4s7;s2s5s6;d1;d2;s1s12;s2s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s14;/rC:3.1552,.4445,0;1.1104,3.1661,0;;.6314,-.7843,0;.2149,.9798,0;2.0276,.9866,0;2.2562,.0066,0;5.0236,2.3178,0;1.9654,5.6699,0;.9698,4.6655,0;2.9698,4.6743,0;4.1246,1.8799,0;1.9698,4.6699,0;1.6314,-.783,0;1.1181,1.4161,0;3.984,-.1152,0;.2422,3.6623,0;3.2255,1.442,0;1.9742,3.6699,0;-.3094,-.3927,0;-.452,.2137,0;.7438,-1.2715,0;.1817,-1.0028,0;-.2851,.9768,0;.1019,1.4669,0;2.1356,1.4748,0;2.5276,.9895,0;2.5696,-.383,0;5.2425,1.8683,0;4.8047,2.7673,0;5.4731,2.5367,0;1.4654,5.6677,0;2.4654,5.6721,0;1.9632,6.1699,0;.9676,5.1655,0;.972,4.1655,0;.4698,4.6633,0;2.972,4.1743,0;2.9676,5.1743,0;3.4698,4.6765,0;3.9056,2.3294,0;4.3435,1.4304,0;2.0825,-.9986,0;1.5212,-1.2707,0;
Duplicates	ChEBI188899_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188899_s0_p7.sdf