CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3713_p7 (1464)

Formula C₁₉H₂₄NO₄

MW 330.4

InChIKey MQIXMJWNEKUAOZ-VWHNYJNHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.4194

PSA 57.04

MR 95.5257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.75238

PM7_Total_Energy_ev -4018.73261

PM7_Electronic_Energy_ev -31970.95123

PM7_Dipole_Debye 14.18939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 351.65

PM7_COSMO_Volue_cubic_ang 407.79

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 6.879278442382812

OPENEYE_Name methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-8-methyl-3-[(~{E})-3-phenylprop-2-enoyl]oxy-8-azoniabicyclo[3.2.1]octane-2-carboxylate

SMILES c1ccc(cc1)C=CC(=O)OC2CC3CCC(C2C(=O)OC)[NH+]3C

Canonical_SMILES COC(=O)[C@H]1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H]2[N@@H+]([C@@H]1CC2)C

InChI 1/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/fC19H24NO4/h20H/q+1

InChI_3D 1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14-,15+,16-,18+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,7,11,12,8,13,6,15,16,17,9,14,10,20,21,22,24,23/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;s10;s11s13;s12s14;s13s14;;;s15s16s18;d9;d10;s9s17;s10s19;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-1.8427,-6.7311,0;-2.35,-5.8693,0;-.8427,-6.7284,0;-1.8523,-4.996,0;-.3449,-5.8551,0;-.8472,-4.9844,0;-.3521,-4.1156,0;-.8569,-3.2524,0;-.3617,-2.3836,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;.6383,-2.378,0;-.3277,-1.374,0;-.8665,-1.5204,0;-2.0369,-1.0939,0;-2.0903,-7.1655,0;-2.85,-5.8728,0;-.5909,-7.1604,0;-2.106,-4.5651,0;.1551,-5.8538,0;.1479,-4.1129,0;-1.3569,-3.2552,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;.4938,-.0786,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;

Duplicates ChEBI3713_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.sdf

Formula	C₁₉H₂₄NO₄
MW	330.4
InChIKey	MQIXMJWNEKUAOZ-VWHNYJNHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.4194
PSA	57.04
MR	95.5257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.75238
PM7_Total_Energy_ev	-4018.73261
PM7_Electronic_Energy_ev	-31970.95123
PM7_Dipole_Debye	14.18939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	351.65
PM7_COSMO_Volue_cubic_ang	407.79
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	6.879278442382812
OPENEYE_Name	methyl (1~{R},2~{R},3~{S},5~{S},8~{S})-8-methyl-3-[(~{E})-3-phenylprop-2-enoyl]oxy-8-azoniabicyclo[3.2.1]octane-2-carboxylate
SMILES	c1ccc(cc1)C=CC(=O)OC2CC3CCC(C2C(=O)OC)[NH+]3C
Canonical_SMILES	COC(=O)[C@H]1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H]2[N@@H+]([C@@H]1CC2)C
InChI	1/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/fC19H24NO4/h20H/q+1
InChI_3D	1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14-,15+,16-,18+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,7,11,12,8,13,6,15,16,17,9,14,10,20,21,22,24,23/E:(4,5)(6,7)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;s10;s11s13;s12s14;s13s14;;;s15s16s18;d9;d10;s9s17;s10s19;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;/rC:-1.8427,-6.7311,0;-2.35,-5.8693,0;-.8427,-6.7284,0;-1.8523,-4.996,0;-.3449,-5.8551,0;-.8472,-4.9844,0;-.3521,-4.1156,0;-.8569,-3.2524,0;-.3617,-2.3836,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;-2.1987,-2.0807,0;-1.9728,3.8288,0;.6383,-2.378,0;-.3277,-1.374,0;-.8665,-1.5204,0;-2.0369,-1.0939,0;-2.0903,-7.1655,0;-2.85,-5.8728,0;-.5909,-7.1604,0;-2.106,-4.5651,0;.1551,-5.8538,0;.1479,-4.1129,0;-1.3569,-3.2552,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;.4938,-.0786,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.6921,-1.9999,0;-1.7052,-2.1616,0;-2.2795,-2.5742,0;-2.4162,4.06,0;
Duplicates	ChEBI3713_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3713_p7.sdf