CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181708_s0_t0 (97153)

Formula C₁₅H₂₇NO₅

MW 301.38

InChIKey DLNWZIVYKQXLTN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.6446

PSA 86.99

MR 82.2351

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.50432

PM7_Total_Energy_ev -3867.91752

PM7_Electronic_Energy_ev -30983.15662

PM7_Dipole_Debye 5.24711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev 0.545

PM7_COSMO_Area_square_ang 310.37

PM7_COSMO_Volue_cubic_ang 392.63

PM7_Electron_Affinity_ev -0.545

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.7158361391694725

OPENEYE_Name [(1~{S},4~{S},8~{R})-4-oxido-2,3,5,6,7,8-hexahydro-1~{H}-pyrrolizin-4-ium-1-yl]methyl (2~{R})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate

SMILES C(=O)(C(C(C)C)(C(C)O)O)OCC1CC[N+]2(C1CCC2)[O-]

Canonical_SMILES CC([C@](C(=O)OC[C@H]1CC[N@@+]2([C@@H]1CCC2)O)([C@@H](O)C)O)C

InChI 1/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3

InChI_3D 1S/C15H28NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19-20H,4-9H2,1-3H3/q+1/t11-,12+,13+,15+,16-/m0/s1

AuxInfo 1/0/N:9,10,11,2,3,4,5,6,12,13,14,7,8,1,15,16,19,18,20,17,21/E:(1,2)/CRV:16+1,20-1/rA:48cCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s3s7;;;;s7;s9s10;s11;s1s13s14;s5s6s8;s16;d1;s14;s15;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s19;s20;/rC:2.2495,3.4565,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;.5161,4.8689,0;.0153,3.5464,0;3.662,5.1899,0;2.0763,1.7331,0;.9269,3.9572,0;2.7503,4.779,0;1.8386,4.3681,0;1.5417,-.4924,0;1.5466,-1.4924,0;3.2445,3.3565,0;2.3394,5.6907,0;1.4277,5.2798,0;1.6654,2.6448,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;.0602,4.6635,0;.9719,5.0744,0;.3106,5.3248,0;.2207,3.0905,0;-.1902,4.0022,0;-.4406,3.3409,0;3.8674,4.7341,0;3.4566,5.6458,0;4.1178,5.3954,0;1.6205,1.5276,0;2.5322,1.9385,0;1.1324,3.5014,0;2.9558,4.3232,0;2.6315,6.0966,0;1.7198,5.6857,0;

Duplicates ChEBI181708_s0_t0;ChEBI181708_s0_t1;ChEBI182454_s0_t0;ChEBI182454_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.sdf

Formula	C₁₅H₂₇NO₅
MW	301.38
InChIKey	DLNWZIVYKQXLTN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.6446
PSA	86.99
MR	82.2351
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.50432
PM7_Total_Energy_ev	-3867.91752
PM7_Electronic_Energy_ev	-30983.15662
PM7_Dipole_Debye	5.24711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	0.545
PM7_COSMO_Area_square_ang	310.37
PM7_COSMO_Volue_cubic_ang	392.63
PM7_Electron_Affinity_ev	-0.545
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.7158361391694725
OPENEYE_Name	[(1~{S},4~{S},8~{R})-4-oxido-2,3,5,6,7,8-hexahydro-1~{H}-pyrrolizin-4-ium-1-yl]methyl (2~{R})-2-hydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C(=O)(C(C(C)C)(C(C)O)O)OCC1CC[N+]2(C1CCC2)[O-]
Canonical_SMILES	CC([C@](C(=O)OC[C@H]1CC[N@@+]2([C@@H]1CCC2)O)([C@@H](O)C)O)C
InChI	1/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3
InChI_3D	1S/C15H28NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19-20H,4-9H2,1-3H3/q+1/t11-,12+,13+,15+,16-/m0/s1
AuxInfo	1/0/N:9,10,11,2,3,4,5,6,12,13,14,7,8,1,15,16,19,18,20,17,21/E:(1,2)/CRV:16+1,20-1/rA:48cCCCCCCCCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s4;s4;s3s7;;;;s7;s9s10;s11;s1s13s14;s5s6s8;s16;d1;s14;s15;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s19;s20;/rC:2.2495,3.4565,0;;.5841,.8125,0;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;2.4872,.8214,0;1.5372,.508,0;.5161,4.8689,0;.0153,3.5464,0;3.662,5.1899,0;2.0763,1.7331,0;.9269,3.9572,0;2.7503,4.779,0;1.8386,4.3681,0;1.5417,-.4924,0;1.5466,-1.4924,0;3.2445,3.3565,0;2.3394,5.6907,0;1.4277,5.2798,0;1.6654,2.6448,0;-.3699,-.3365,0;-.3733,.3327,0;.1498,1.0603,0;.7852,1.2703,0;3.449,.3511,0;3.4521,-.3181,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.9191,1.0734,0;1.943,.2159,0;.0602,4.6635,0;.9719,5.0744,0;.3106,5.3248,0;.2207,3.0905,0;-.1902,4.0022,0;-.4406,3.3409,0;3.8674,4.7341,0;3.4566,5.6458,0;4.1178,5.3954,0;1.6205,1.5276,0;2.5322,1.9385,0;1.1324,3.5014,0;2.9558,4.3232,0;2.6315,6.0966,0;1.7198,5.6857,0;
Duplicates	ChEBI181708_s0_t0;ChEBI181708_s0_t1;ChEBI182454_s0_t0;ChEBI182454_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181708_s0_t0.sdf