CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31045_p7 (9083)

Formula C₁₈H₂₀NO₅

MW 330.36

InChIKey BIGUPJIJZYZJMV-MZCHKRCDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.53

logP 1.4715

PSA 69.43

MR 89.1045

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.34449

PM7_Total_Energy_ev -4136.04952

PM7_Electronic_Energy_ev -32723.68035

PM7_Dipole_Debye 9.52539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.775

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 323.17

PM7_COSMO_Volue_cubic_ang 375.83

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 11.775

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -7.6965

PM7_Electronigativity_ev 7.6965

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 7.261997333578521

OPENEYE_Name [(1~{S},12~{R},17~{S},18~{S},19~{S})-17-hydroxy-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate

SMILES c1c2c(cc3c1OCO3)C4C5C(=CC(C4OC(=O)C)O)CC[NH+]5C2

Canonical_SMILES CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N@H+]3CC2

InChI 1/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/fC18H20NO5/h19H/q+1

InChI_3D 1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/t13-,16-,17+,18+/m0/s1

AuxInfo 1/1/N:18,11,12,7,1,2,10,13,9,8,3,4,15,5,6,14,16,17,19,20,23,21,22,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s8;s11;;s4;s7;s8s14;s14s15;s9;s10s12s16;d9;s5s13;s6s13;s15;s9s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s23;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;1.7057,-3.1633,0;-1.8601,-.9039,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-3.4641,0;2.4718,-2.5205,0;-2.1691,-1.8549,0;1.8794,-4.1481,0;1.6691,.7431,0;2.4781,-.6581,0;1.1445,-4.9287,0;.766,-2.8213,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-.5868,-4.8225,0;-1.25,-2.1651,0;.383,-3.7855,0;2.7932,-2.9036,0;2.1504,-2.1375,0;2.8548,-2.1992,0;1.2313,-5.4211,0;-2.5407,-1.5204,0;

Duplicates ChEBI31045_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.sdf

Formula	C₁₈H₂₀NO₅
MW	330.36
InChIKey	BIGUPJIJZYZJMV-MZCHKRCDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.53
logP	1.4715
PSA	69.43
MR	89.1045
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.34449
PM7_Total_Energy_ev	-4136.04952
PM7_Electronic_Energy_ev	-32723.68035
PM7_Dipole_Debye	9.52539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.775
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	323.17
PM7_COSMO_Volue_cubic_ang	375.83
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	11.775
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-7.6965
PM7_Electronigativity_ev	7.6965
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	7.261997333578521
OPENEYE_Name	[(1~{S},12~{R},17~{S},18~{S},19~{S})-17-hydroxy-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CC(C4OC(=O)C)O)CC[NH+]5C2
Canonical_SMILES	CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N@H+]3CC2
InChI	1/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/fC18H20NO5/h19H/q+1
InChI_3D	1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/t13-,16-,17+,18+/m0/s1
AuxInfo	1/1/N:18,11,12,7,1,2,10,13,9,8,3,4,15,5,6,14,16,17,19,20,23,21,22,24/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s8;s11;;s4;s7;s8s14;s14s15;s9;s10s12s16;d9;s5s13;s6s13;s15;s9s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s23;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-2,-3.4641,0;1.7057,-3.1633,0;-1.8601,-.9039,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-3.4641,0;2.4718,-2.5205,0;-2.1691,-1.8549,0;1.8794,-4.1481,0;1.6691,.7431,0;2.4781,-.6581,0;1.1445,-4.9287,0;.766,-2.8213,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-.5868,-4.8225,0;-1.25,-2.1651,0;.383,-3.7855,0;2.7932,-2.9036,0;2.1504,-2.1375,0;2.8548,-2.1992,0;1.2313,-5.4211,0;-2.5407,-1.5204,0;
Duplicates	ChEBI31045_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31045_p7.sdf