CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9881_p0 (4522)

Formula C₁₇H₂₇NO₇

MW 357.4

InChIKey IHRIHUJNKKMIDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP -0.7037

PSA 116.53

MR 92.0734

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.32666

PM7_Total_Energy_ev -4706.17302

PM7_Electronic_Energy_ev -40498.17405

PM7_Dipole_Debye 3.27069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev 0.531

PM7_COSMO_Area_square_ang 332.95

PM7_COSMO_Volue_cubic_ang 431.48

PM7_Electron_Affinity_ev -0.531

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -4.31

PM7_Electronigativity_ev 4.31

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 1.9186221854988639

OPENEYE_Name [(4~{R},7~{R},8~{R})-7-acetoxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate

SMILES C1=C(C2C(CCN2C1)OC(=O)C)COC(=O)C(C(C)O)(C(C)(C)O)O

Canonical_SMILES CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O

InChI 1/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3

InChI_3D 1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1

AuxInfo 1/0/N:11,10,12,13,1,6,5,7,14,15,3,2,9,8,4,17,16,18,21,19,20,23,22,25,24/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;s2;s6s8;s3;;;;s2;s11;s4s15;s12s13s16;s5s7s8;d3;d4;s15;s16;s17;s3s9;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s21;s22;s23;/rC:;.5841,.8125,0;2.6604,2.5448,0;-1.2579,3.6267,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;2.2495,3.4565,0;-3.4706,3.9487,0;-.9359,5.8394,0;.3274,5.2037,0;.035,2.4741,0;-2.5211,4.2624,0;-1.5716,4.5762,0;-.6221,4.8899,0;1.5417,-.4924,0;3.6554,2.4448,0;-1.9233,2.8802,0;-2.8349,5.212,0;-1.8854,5.5257,0;-.3084,3.9404,0;2.0763,1.7331,0;-.2787,3.4236,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;1.7937,3.251,0;2.7054,3.6619,0;2.0441,3.9123,0;-3.3138,3.474,0;-3.6275,4.4235,0;-3.9454,3.7918,0;-.4611,5.9963,0;-1.4106,5.6826,0;-1.0927,6.3142,0;.1705,5.6784,0;.8022,5.3606,0;.4843,4.7289,0;.5098,2.631,0;-.4397,2.3173,0;-2.3642,3.7877,0;-3.3245,5.3135,0;-2.3749,5.6272,0;.1812,3.8389,0;

Duplicates ChEBI9881_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.sdf

Formula	C₁₇H₂₇NO₇
MW	357.4
InChIKey	IHRIHUJNKKMIDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	-0.7037
PSA	116.53
MR	92.0734
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.32666
PM7_Total_Energy_ev	-4706.17302
PM7_Electronic_Energy_ev	-40498.17405
PM7_Dipole_Debye	3.27069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	0.531
PM7_COSMO_Area_square_ang	332.95
PM7_COSMO_Volue_cubic_ang	431.48
PM7_Electron_Affinity_ev	-0.531
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-4.31
PM7_Electronigativity_ev	4.31
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	1.9186221854988639
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-acetoxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CCN2C1)OC(=O)C)COC(=O)C(C(C)O)(C(C)(C)O)O
Canonical_SMILES	CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O
InChI	1/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3
InChI_3D	1S/C17H27NO7/c1-10(19)17(23,16(3,4)22)15(21)24-9-12-5-7-18-8-6-13(14(12)18)25-11(2)20/h5,10,13-14,19,22-23H,6-9H2,1-4H3/t10-,13+,14+,17-/m0/s1
AuxInfo	1/0/N:11,10,12,13,1,6,5,7,14,15,3,2,9,8,4,17,16,18,21,19,20,23,22,25,24/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;s2;s6s8;s3;;;;s2;s11;s4s15;s12s13s16;s5s7s8;d3;d4;s15;s16;s17;s3s9;s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s21;s22;s23;/rC:;.5841,.8125,0;2.6604,2.5448,0;-1.2579,3.6267,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;2.2495,3.4565,0;-3.4706,3.9487,0;-.9359,5.8394,0;.3274,5.2037,0;.035,2.4741,0;-2.5211,4.2624,0;-1.5716,4.5762,0;-.6221,4.8899,0;1.5417,-.4924,0;3.6554,2.4448,0;-1.9233,2.8802,0;-2.8349,5.212,0;-1.8854,5.5257,0;-.3084,3.9404,0;2.0763,1.7331,0;-.2787,3.4236,0;-.5,-.0026,0;.7981,-1.2621,0;.1606,-1.0587,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.5348,1.008,0;2.9191,1.0734,0;1.7937,3.251,0;2.7054,3.6619,0;2.0441,3.9123,0;-3.3138,3.474,0;-3.6275,4.4235,0;-3.9454,3.7918,0;-.4611,5.9963,0;-1.4106,5.6826,0;-1.0927,6.3142,0;.1705,5.6784,0;.8022,5.3606,0;.4843,4.7289,0;.5098,2.631,0;-.4397,2.3173,0;-2.3642,3.7877,0;-3.3245,5.3135,0;-2.3749,5.6272,0;.1812,3.8389,0;
Duplicates	ChEBI9881_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p0.sdf