CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9037_p7 (4067)

Formula C₁₈H₂₈NO₅

MW 338.42

InChIKey YMUQRQKYYOWGPN-DGCIUMOANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.5925

PSA 77.27

MR 94.9695

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.87762

PM7_Total_Energy_ev -4245.46013

PM7_Electronic_Energy_ev -36368.84197

PM7_Dipole_Debye 10.91537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.332

PM7_LUMO_Energy_ev -3.321

PM7_COSMO_Area_square_ang 339.76

PM7_COSMO_Volue_cubic_ang 424.36

PM7_Electron_Affinity_ev 3.321

PM7_Ionization_Energy_ev 12.332

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -7.8265

PM7_Electronigativity_ev 7.8265

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 6.797703057374321

OPENEYE_Name [(1~{S},4~{S},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (~{Z})-2-(hydroxymethyl)but-2-enoate

SMILES C(=C(C(=O)OC1CC[NH+]2C1C(CC2)COC(=O)C(=CC)CO)C)C

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

InChI 1/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/p+1/fC18H28NO5/h19H/q+1

InChI_3D 1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/p+1/b12-4-,13-5-/t14-,15-,16-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,7,8,9,10,17,18,3,4,11,13,12,5,6,19,22,20,21,24,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;;s7;s8;s7;s11;s8s12;s1;s2;s3;s4;s11;s9s10s12;d5;d6;s17;s5s13;s6s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s19;/rC:3.7581,2.2168,0;-3.5413,3.1669,0;3.3472,3.1285,0;-3.5363,2.167,0;2.3522,3.2285,0;-2.6678,1.6713,0;;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;.5841,.8125,0;1.5372,.508,0;2.4872,.8214,0;4.7531,2.1168,0;-4.4098,3.6626,0;3.9313,3.9402,0;-4.3999,1.6626,0;-.9358,1.6799,0;1.5417,-.4924,0;1.9414,4.1402,0;-2.6628,.6713,0;-5.2634,1.1583,0;1.7681,2.4168,0;-1.8043,2.1756,0;3.4661,1.811,0;-3.1096,3.4191,0;-.3698,-.3365,0;-.3733,.3327,0;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;.7852,1.2703,0;1.5348,1.008,0;2.9191,1.0734,0;4.8031,2.6143,0;4.7031,1.6194,0;5.2506,2.0668,0;-4.6577,3.2284,0;-4.162,4.0969,0;-4.8441,3.9104,0;3.5255,4.2323,0;4.3372,3.6482,0;4.2234,4.3461,0;-4.1477,1.2309,0;-4.652,2.0944,0;-1.1836,1.2457,0;-.688,2.1142,0;-5.2609,.6583,0;1.1358,-.2005,0;

Duplicates ChEBI9037_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.sdf

Formula	C₁₈H₂₈NO₅
MW	338.42
InChIKey	YMUQRQKYYOWGPN-DGCIUMOANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.5925
PSA	77.27
MR	94.9695
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.87762
PM7_Total_Energy_ev	-4245.46013
PM7_Electronic_Energy_ev	-36368.84197
PM7_Dipole_Debye	10.91537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.332
PM7_LUMO_Energy_ev	-3.321
PM7_COSMO_Area_square_ang	339.76
PM7_COSMO_Volue_cubic_ang	424.36
PM7_Electron_Affinity_ev	3.321
PM7_Ionization_Energy_ev	12.332
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-7.8265
PM7_Electronigativity_ev	7.8265
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	6.797703057374321
OPENEYE_Name	[(1~{S},4~{S},7~{R},8~{R})-7-[(~{Z})-2-methylbut-2-enoyl]oxy-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (~{Z})-2-(hydroxymethyl)but-2-enoate
SMILES	C(=C(C(=O)OC1CC[NH+]2C1C(CC2)COC(=O)C(=CC)CO)C)C
Canonical_SMILES	C/C=C(C(=O)O[C@@H]1CC[N@H+]2[C@@H]1[C@@H](COC(=O)/C(=CC)/CO)CC2)/C
InChI	1/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/p+1/fC18H28NO5/h19H/q+1
InChI_3D	1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/p+1/b12-4-,13-5-/t14-,15-,16-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,7,8,9,10,17,18,3,4,11,13,12,5,6,19,22,20,21,24,23/F:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s3;s4;;;s7;s8;s7;s11;s8s12;s1;s2;s3;s4;s11;s9s10s12;d5;d6;s17;s5s13;s6s18;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s19;/rC:3.7581,2.2168,0;-3.5413,3.1669,0;3.3472,3.1285,0;-3.5363,2.167,0;2.3522,3.2285,0;-2.6678,1.6713,0;;3.079,.0148,0;.5923,-.8064,0;2.4945,-.7973,0;.5841,.8125,0;1.5372,.508,0;2.4872,.8214,0;4.7531,2.1168,0;-4.4098,3.6626,0;3.9313,3.9402,0;-4.3999,1.6626,0;-.9358,1.6799,0;1.5417,-.4924,0;1.9414,4.1402,0;-2.6628,.6713,0;-5.2634,1.1583,0;1.7681,2.4168,0;-1.8043,2.1756,0;3.4661,1.811,0;-3.1096,3.4191,0;-.3698,-.3365,0;-.3733,.3327,0;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;.7852,1.2703,0;1.5348,1.008,0;2.9191,1.0734,0;4.8031,2.6143,0;4.7031,1.6194,0;5.2506,2.0668,0;-4.6577,3.2284,0;-4.162,4.0969,0;-4.8441,3.9104,0;3.5255,4.2323,0;4.3372,3.6482,0;4.2234,4.3461,0;-4.1477,1.2309,0;-4.652,2.0944,0;-1.1836,1.2457,0;-.688,2.1142,0;-5.2609,.6583,0;1.1358,-.2005,0;
Duplicates	ChEBI9037_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9037_p7.sdf