CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9881_p7 (4523)

Formula C₁₇H₂₈NO₇

MW 358.41

InChIKey IHRIHUJNKKMIDN-BUXAJSDPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP -0.4895

PSA 117.73

MR 93.0361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.34213

PM7_Total_Energy_ev -4713.3325

PM7_Electronic_Energy_ev -40293.50819

PM7_Dipole_Debye 15.57013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.771

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 343.34

PM7_COSMO_Volue_cubic_ang 441.92

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 12.771

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -8.221

PM7_Electronigativity_ev 8.221

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 7.426905604395604

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

SMILES C1=C(C2C(CC[NH+]2C1)OC(=O)C)COC(=O)C(C(C)O)(C(C)(C)O)O

Canonical_SMILES CC(=O)O[C@@H]1CC[N@H+]2[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/p+1/fC17H28NO7/h18H/q+1

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/p+1/t10-,13+,14+,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.1358,-.2005,0;

Duplicates ChEBI9881_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.sdf

Formula	C₁₇H₂₈NO₇
MW	358.41
InChIKey	IHRIHUJNKKMIDN-BUXAJSDPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	-0.4895
PSA	117.73
MR	93.0361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.34213
PM7_Total_Energy_ev	-4713.3325
PM7_Electronic_Energy_ev	-40293.50819
PM7_Dipole_Debye	15.57013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.771
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	343.34
PM7_COSMO_Volue_cubic_ang	441.92
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	12.771
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-8.221
PM7_Electronigativity_ev	8.221
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	7.426905604395604
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-acetoxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{S})-1-hydroxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CC[NH+]2C1)OC(=O)C)COC(=O)C(C(C)O)(C(C)(C)O)O
Canonical_SMILES	CC(=O)O[C@@H]1CC[N@H+]2[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/p+1/fC17H28NO7/h18H/q+1
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/p+1/t10-,13+,14+,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.1358,-.2005,0;
Duplicates	ChEBI9881_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9881_p7.sdf