CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2415_p7 (587)

Formula C₁₈H₂₀NO₄

MW 314.36

InChIKey SEWQEQSXDGJDGG-PRNLBAHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.5007

PSA 49.2

MR 87.9427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.95777

PM7_Total_Energy_ev -3840.9368

PM7_Electronic_Energy_ev -30112.10799

PM7_Dipole_Debye 10.44411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.765

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 314.82

PM7_COSMO_Volue_cubic_ang 364.33

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 11.765

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -7.656

PM7_Electronigativity_ev 7.656

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 7.132433195424677

OPENEYE_Name [(1~{S},12~{R},18~{R},19~{S})-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(=CCC4OC(=O)C)CC[NH+]5C2

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

InChI 1/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/p+1/fC18H20NO4/h19H/q+1

InChI_3D 1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/p+1/t14-,17-,18-/m1/s1

AuxInfo 1/1/N:18,7,11,12,13,1,2,10,14,9,8,3,4,17,5,6,15,16,19,20,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s7;s8;s12;;s4;s8s15;s11s15;s9;s10s13s16;d9;s5s14;s6s14;s9s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;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;-.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-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;.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;-.0302,-4.5011,0;-.5868,-4.8225,0;-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;-1.25,-2.1651,0;.383,-3.7855,0;2.7932,-2.9036,0;2.1504,-2.1375,0;2.8548,-2.1992,0;-2.5407,-1.5204,0;

Duplicates ChEBI2415_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.sdf

Formula	C₁₈H₂₀NO₄
MW	314.36
InChIKey	SEWQEQSXDGJDGG-PRNLBAHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.5007
PSA	49.2
MR	87.9427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.95777
PM7_Total_Energy_ev	-3840.9368
PM7_Electronic_Energy_ev	-30112.10799
PM7_Dipole_Debye	10.44411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.765
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	314.82
PM7_COSMO_Volue_cubic_ang	364.33
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	11.765
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-7.656
PM7_Electronigativity_ev	7.656
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	7.132433195424677
OPENEYE_Name	[(1~{S},12~{R},18~{R},19~{S})-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(=CCC4OC(=O)C)CC[NH+]5C2
Canonical_SMILES	CC(=O)O[C@@H]1CC=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N@H+]3CC2
InChI	1/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/p+1/fC18H20NO4/h19H/q+1
InChI_3D	1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/p+1/t14-,17-,18-/m1/s1
AuxInfo	1/1/N:18,7,11,12,13,1,2,10,14,9,8,3,4,17,5,6,15,16,19,20,21,22,23/F:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s3;s7;s8;s12;;s4;s8s15;s11s15;s9;s10s13s16;d9;s5s14;s6s14;s9s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;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;-.5,-4.3301,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-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;.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;-.0302,-4.5011,0;-.5868,-4.8225,0;-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;-1.25,-2.1651,0;.383,-3.7855,0;2.7932,-2.9036,0;2.1504,-2.1375,0;2.8548,-2.1992,0;-2.5407,-1.5204,0;
Duplicates	ChEBI2415_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2415_p7.sdf