CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4744_p7 (1922)

Formula C₂₀H₃₂NO₇

MW 398.48

InChIKey HRSGCYGUWHGOPY-MQUBDIFQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 12

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 0.42

logP 0.4568

PSA 117.73

MR 106.983

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.10847

PM7_Total_Energy_ev -5135.6146

PM7_Electronic_Energy_ev -46967.76694

PM7_Dipole_Debye 15.32079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.551

PM7_LUMO_Energy_ev -3.558

PM7_COSMO_Area_square_ang 380.67

PM7_COSMO_Volue_cubic_ang 502.17

PM7_Electron_Affinity_ev 3.558

PM7_Ionization_Energy_ev 12.551

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -8.0545

PM7_Electronigativity_ev 8.0545

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 7.2139408706771935

OPENEYE_Name [(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-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(=CC)C)COC(=O)C(C(C)O)(C(C)(C)O)O

Canonical_SMILES C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C

InChI 1/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/fC20H32NO7/h21H/q+1

InChI_3D 1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/b12-6-/t13-,15+,16+,20-/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,3,1,8,7,9,17,4,18,2,11,10,5,6,20,19,21,24,22,23,26,25,28,27/E:(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;s2;s14;s6s18;s15s16s19;s7s9s10;d5;d6;s18;s19;s20;s5s11;s6s17;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;s25;s26;s21;/rC:;.5841,.8125,0;3.9313,3.9402,0;3.3472,3.1285,0;2.3522,3.2285,0;-1.2579,3.6267,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.5204,4.8519,0;3.7581,2.2168,0;-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;1.9413,4.1402,0;-1.9233,2.8802,0;-2.8349,5.212,0;-1.8854,5.5257,0;-.3084,3.9404,0;1.7681,2.4168,0;-.2787,3.4236,0;-.5,-.0026,0;4.4288,3.8902,0;.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;3.0646,4.6465,0;3.315,5.3077,0;3.9763,5.0573,0;3.3023,2.0114,0;4.214,2.4223,0;3.9636,1.761,0;-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 ChEBI4744_p7;ChEBI5641_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.sdf

Formula	C₂₀H₃₂NO₇
MW	398.48
InChIKey	HRSGCYGUWHGOPY-MQUBDIFQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	12
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	0.42
logP	0.4568
PSA	117.73
MR	106.983
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.10847
PM7_Total_Energy_ev	-5135.6146
PM7_Electronic_Energy_ev	-46967.76694
PM7_Dipole_Debye	15.32079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.551
PM7_LUMO_Energy_ev	-3.558
PM7_COSMO_Area_square_ang	380.67
PM7_COSMO_Volue_cubic_ang	502.17
PM7_Electron_Affinity_ev	3.558
PM7_Ionization_Energy_ev	12.551
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-8.0545
PM7_Electronigativity_ev	8.0545
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	7.2139408706771935
OPENEYE_Name	[(4~{R},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-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(=CC)C)COC(=O)C(C(C)O)(C(C)(C)O)O
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C
InChI	1/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/fC20H32NO7/h21H/q+1
InChI_3D	1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/p+1/b12-6-/t13-,15+,16+,20-/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,3,1,8,7,9,17,4,18,2,11,10,5,6,20,19,21,24,22,23,26,25,28,27/E:(4,5)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;s2;s14;s6s18;s15s16s19;s7s9s10;d5;d6;s18;s19;s20;s5s11;s6s17;s1;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s24;s25;s26;s21;/rC:;.5841,.8125,0;3.9313,3.9402,0;3.3472,3.1285,0;2.3522,3.2285,0;-1.2579,3.6267,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.5204,4.8519,0;3.7581,2.2168,0;-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;1.9413,4.1402,0;-1.9233,2.8802,0;-2.8349,5.212,0;-1.8854,5.5257,0;-.3084,3.9404,0;1.7681,2.4168,0;-.2787,3.4236,0;-.5,-.0026,0;4.4288,3.8902,0;.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;3.0646,4.6465,0;3.315,5.3077,0;3.9763,5.0573,0;3.3023,2.0114,0;4.214,2.4223,0;3.9636,1.761,0;-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	ChEBI4744_p7;ChEBI5641_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4744_p7.sdf