CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177694_s0 (93954)

Formula C₁₂H₂₅NO₅

MW 263.33

InChIKey PSRQDLCMEPQOQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP 0.0319

PSA 86.99

MR 67.3528

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.83422

PM7_Total_Energy_ev -3473.27073

PM7_Electronic_Energy_ev -25341.23412

PM7_Dipole_Debye 19.12268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 285.13

PM7_COSMO_Volue_cubic_ang 341.41

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 2.972094827586207

OPENEYE_Name (3~{S})-3-[(1~{R},3~{S})-1,3-dihydroxypentoxy]-4-(trimethylammonio)butanoate

SMILES C(=O)(CC(C[N+](C)(C)C)OC(CC(CC)O)O)[O-]

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

InChI 1/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3

InChI_3D 1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/p+1/t9-,10-,12+/m0/s1

AuxInfo 1/0/N:2,3,4,5,7,8,6,9,11,10,1,12,13,16,14,15,17,18/E:(2,3,4)(15,16)/CRV:13+1,15-1/rA:43cCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;;s6s9;s7s8;s8;s3s4s5s9;s1;d1;s11;s12;s10s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;/rC:;-4.0981,-1.0981,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;1.2321,-1.866,0;.366,-1.366,0;-2.366,-2.0981,0;-.634,-3.0981,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-.134,-2.2321,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-4.5311,-.8481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.25,-2.1651,0;-1.75,-3.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-2.116,-1.6651,0;-.201,-3.3481,0;-3.366,-2.9641,0;-.884,-4.3971,0;

Duplicates ChEBI177694_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.sdf

Formula	C₁₂H₂₅NO₅
MW	263.33
InChIKey	PSRQDLCMEPQOQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	0.0319
PSA	86.99
MR	67.3528
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.83422
PM7_Total_Energy_ev	-3473.27073
PM7_Electronic_Energy_ev	-25341.23412
PM7_Dipole_Debye	19.12268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	285.13
PM7_COSMO_Volue_cubic_ang	341.41
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	2.972094827586207
OPENEYE_Name	(3~{S})-3-[(1~{R},3~{S})-1,3-dihydroxypentoxy]-4-(trimethylammonio)butanoate
SMILES	C(=O)(CC(C[N+](C)(C)C)OC(CC(CC)O)O)[O-]
Canonical_SMILES	CC[C@@H](C[C@@H](O[C@H](C[N+](C)(C)C)CC(=O)O)O)O
InChI	1/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3
InChI_3D	1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/p+1/t9-,10-,12+/m0/s1
AuxInfo	1/0/N:2,3,4,5,7,8,6,9,11,10,1,12,13,16,14,15,17,18/E:(2,3,4)(15,16)/CRV:13+1,15-1/rA:43cCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;;s6s9;s7s8;s8;s3s4s5s9;s1;d1;s11;s12;s10s12;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s16;s17;/rC:;-4.0981,-1.0981,0;2.9641,-2.866,0;2.5981,-1.5,0;1.5981,-3.2321,0;-.5,-.866,0;-3.2321,-1.5981,0;-1.5,-2.5981,0;1.2321,-1.866,0;.366,-1.366,0;-2.366,-2.0981,0;-.634,-3.0981,0;2.0981,-2.366,0;-.5,.866,0;1,0,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-.134,-2.2321,0;-4.3481,-1.5311,0;-3.8481,-.6651,0;-4.5311,-.8481,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;3.0311,-1.75,0;2.1651,-1.25,0;2.8481,-1.067,0;1.1651,-2.9821,0;2.0311,-3.4821,0;1.3481,-3.6651,0;-.933,-.616,0;-.75,-1.299,0;-2.9821,-1.1651,0;-3.4821,-2.0311,0;-1.25,-2.1651,0;-1.75,-3.0311,0;.9821,-2.299,0;1.4821,-1.433,0;.616,-.933,0;-2.116,-1.6651,0;-.201,-3.3481,0;-3.366,-2.9641,0;-.884,-4.3971,0;
Duplicates	ChEBI177694_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177694_s0.sdf