CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6382_p0 (2784)

Formula C₂₁H₃₃NO₇

MW 411.49

InChIKey QHOZSLCIKHUPSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 0.8967

PSA 105.53

MR 110.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.20672

PM7_Total_Energy_ev -5277.57296

PM7_Electronic_Energy_ev -49772.67653

PM7_Dipole_Debye 2.13145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 386.95

PM7_COSMO_Volue_cubic_ang 528.24

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 9.268

PM7_Global_Hardness_ev 4.634

PM7_Global_Softness_ev 0.21579628830384118

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -1.1585

PM7_Electrophilicity_ev 2.0898576823478634

OPENEYE_Name [(4~{R},7~{S},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{R})-1-methoxyethyl]-3-methyl-butanoate

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

Canonical_SMILES CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=CC)/C)O)C

InChI 1/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3

InChI_3D 1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21+/m1/s1

AuxInfo 1/0/N:12,13,14,15,16,17,3,1,8,7,9,18,4,19,2,11,10,5,6,21,20,22,23,24,26,25,29,28,27/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;;s2;s14;s6s19;s15s16s20;s7s9s10;d5;d6;s20;s21;s5s11;s6s18;s17s19;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;s17;s18;s18;s19;s25;s26;/rC:;.5841,.8125,0;4.2395,3.2565,0;3.6554,2.4448,0;2.6604,2.5448,0;.3867,4.1701,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.8286,4.1681,0;4.0663,1.5331,0;1.972,5.7471,0;-1.1903,5.7554,0;-1.826,4.4921,0;.395,7.3324,0;.035,2.4741,0;1.0225,5.4334,0;.073,5.1196,0;-.8765,4.8059,0;1.5417,-.4924,0;2.2495,3.4565,0;1.3659,3.9671,0;-.2408,6.0691,0;-.5628,3.8564,0;2.0763,1.7331,0;-.2787,3.4236,0;.7087,6.3829,0;-.5,-.0026,0;4.737,3.2065,0;.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;3.3728,3.9627,0;3.6232,4.624,0;4.2844,4.3736,0;3.6104,1.3276,0;4.5221,1.7385,0;4.2717,1.0772,0;2.1289,5.2724,0;1.8151,6.2219,0;2.4468,5.904,0;-.7155,5.9123,0;-1.665,5.5985,0;-1.3471,6.2301,0;-1.9829,4.9669,0;-1.6692,4.0174,0;-2.3008,4.3353,0;.8698,7.4892,0;-.0798,7.1755,0;.2381,7.8071,0;.5098,2.631,0;-.4397,2.3173,0;1.1794,4.9586,0;.092,6.4424,0;-.8955,3.4831,0;

Duplicates ChEBI6382_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.sdf

Formula	C₂₁H₃₃NO₇
MW	411.49
InChIKey	QHOZSLCIKHUPSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	0.8967
PSA	105.53
MR	110.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.20672
PM7_Total_Energy_ev	-5277.57296
PM7_Electronic_Energy_ev	-49772.67653
PM7_Dipole_Debye	2.13145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	386.95
PM7_COSMO_Volue_cubic_ang	528.24
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	9.268
PM7_Global_Hardness_ev	4.634
PM7_Global_Softness_ev	0.21579628830384118
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-1.1585
PM7_Electrophilicity_ev	2.0898576823478634
OPENEYE_Name	[(4~{R},7~{S},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3~{H}-pyrrolizin-1-yl]methyl (2~{R})-2,3-dihydroxy-2-[(1~{R})-1-methoxyethyl]-3-methyl-butanoate
SMILES	C1=C(C2C(CCN2C1)OC(=O)C(=CC)C)COC(=O)C(C(C)OC)(C(C)(C)O)O
Canonical_SMILES	CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=CC)/C)O)C
InChI	1/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3
InChI_3D	1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16+,17-,21+/m1/s1
AuxInfo	1/0/N:12,13,14,15,16,17,3,1,8,7,9,18,4,19,2,11,10,5,6,21,20,22,23,24,26,25,29,28,27/E:(4,5)/rA:62cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s4;;s1;;s8;s2;s8s10;s3;s4;;;;;s2;s14;s6s19;s15s16s20;s7s9s10;d5;d6;s20;s21;s5s11;s6s18;s17s19;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;s17;s18;s18;s19;s25;s26;/rC:;.5841,.8125,0;4.2395,3.2565,0;3.6554,2.4448,0;2.6604,2.5448,0;.3867,4.1701,0;.5923,-.8064,0;3.079,.0148,0;2.4945,-.7973,0;1.5372,.508,0;2.4872,.8214,0;3.8286,4.1681,0;4.0663,1.5331,0;1.972,5.7471,0;-1.1903,5.7554,0;-1.826,4.4921,0;.395,7.3324,0;.035,2.4741,0;1.0225,5.4334,0;.073,5.1196,0;-.8765,4.8059,0;1.5417,-.4924,0;2.2495,3.4565,0;1.3659,3.9671,0;-.2408,6.0691,0;-.5628,3.8564,0;2.0763,1.7331,0;-.2787,3.4236,0;.7087,6.3829,0;-.5,-.0026,0;4.737,3.2065,0;.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;3.3728,3.9627,0;3.6232,4.624,0;4.2844,4.3736,0;3.6104,1.3276,0;4.5221,1.7385,0;4.2717,1.0772,0;2.1289,5.2724,0;1.8151,6.2219,0;2.4468,5.904,0;-.7155,5.9123,0;-1.665,5.5985,0;-1.3471,6.2301,0;-1.9829,4.9669,0;-1.6692,4.0174,0;-2.3008,4.3353,0;.8698,7.4892,0;-.0798,7.1755,0;.2381,7.8071,0;.5098,2.631,0;-.4397,2.3173,0;1.1794,4.9586,0;.092,6.4424,0;-.8955,3.4831,0;
Duplicates	ChEBI6382_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6382_p0.sdf