CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32310_s0_p7 (10235)

Formula C₁₆H₂₀NO₄

MW 290.34

InChIKey VJILFEGOWCJNIK-CEYCVOHINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 0.9806

PSA 63.36

MR 79.8413

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.61112

PM7_Total_Energy_ev -3595.13585

PM7_Electronic_Energy_ev -27183.67247

PM7_Dipole_Debye 10.73079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 284.57

PM7_COSMO_Volue_cubic_ang 331.04

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -7.699

PM7_Electronigativity_ev 7.699

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 7.334150086612225

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

SMILES c1c2c(cc3c1OCO3)C4C5C(CC[NH+]5C2)CC(C4O)O

Canonical_SMILES O[C@@H]1C[C@@H]2CC[N@@H+]3[C@@H]2[C@H]([C@@H]1O)c1cc2OCOc2cc1C3

InChI 1/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/p+1/fC16H20NO4/h17H/q+1

InChI_3D 1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/p+1/t8-,11+,14+,15-,16+/m0/s1

AuxInfo 1/1/N:8,10,9,1,2,7,11,13,3,4,15,5,6,12,14,16,17,20,21,18,19/F:m/rA:41cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;;s4;s8s9;s12s13;s9;s12s15;s7s10s14;s5s11;s6s11;s15;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-3.0827,-2.9345,0;-1.8601,-4.2923,0;-2.9781,-1.94,0;2.5827,.3364,0;-.5,-2.5981,0;-2.1691,-3.3412,0;-1.5,-2.5981,0;-.882,-4.5002,0;-.2128,-3.757,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;.6021,-5.4275,0;.6701,-3.2876,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.8776,-4.792,0;-2.3552,-4.3619,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;0,-2.5981,0;-1.6801,-3.4452,0;-1.25,-2.1651,0;-1.0693,-4.9638,0;.095,-4.151,0;.5847,-5.9272,0;1.0941,-3.5525,0;-2.2034,-2.1888,0;

Duplicates ChEBI32310_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.sdf

Formula	C₁₆H₂₀NO₄
MW	290.34
InChIKey	VJILFEGOWCJNIK-CEYCVOHINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	0.9806
PSA	63.36
MR	79.8413
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.61112
PM7_Total_Energy_ev	-3595.13585
PM7_Electronic_Energy_ev	-27183.67247
PM7_Dipole_Debye	10.73079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	284.57
PM7_COSMO_Volue_cubic_ang	331.04
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-7.699
PM7_Electronigativity_ev	7.699
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	7.334150086612225
OPENEYE_Name	(1~{R},12~{S},15~{S},17~{R},18~{S},19~{S})-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-triene-17,18-diol
SMILES	c1c2c(cc3c1OCO3)C4C5C(CC[NH+]5C2)CC(C4O)O
Canonical_SMILES	O[C@@H]1C[C@@H]2CC[N@@H+]3[C@@H]2[C@H]([C@@H]1O)c1cc2OCOc2cc1C3
InChI	1/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/p+1/fC16H20NO4/h17H/q+1
InChI_3D	1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/p+1/t8-,11+,14+,15-,16+/m0/s1
AuxInfo	1/1/N:8,10,9,1,2,7,11,13,3,4,15,5,6,12,14,16,17,20,21,18,19/F:m/rA:41cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;;s4;s8s9;s12s13;s9;s12s15;s7s10s14;s5s11;s6s11;s15;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-3.0827,-2.9345,0;-1.8601,-4.2923,0;-2.9781,-1.94,0;2.5827,.3364,0;-.5,-2.5981,0;-2.1691,-3.3412,0;-1.5,-2.5981,0;-.882,-4.5002,0;-.2128,-3.757,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;.6021,-5.4275,0;.6701,-3.2876,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.8776,-4.792,0;-2.3552,-4.3619,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;0,-2.5981,0;-1.6801,-3.4452,0;-1.25,-2.1651,0;-1.0693,-4.9638,0;.095,-4.151,0;.5847,-5.9272,0;1.0941,-3.5525,0;-2.2034,-2.1888,0;
Duplicates	ChEBI32310_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p7.sdf