CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31037_s0_p7 (9074)

Formula C₂₀H₂₄NO₆

MW 374.41

InChIKey IUKYXZADSGGCJJ-AUUAHVHDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.1222

PSA 75.5

MR 99.3157

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.42863

PM7_Total_Energy_ev -4731.67808

PM7_Electronic_Energy_ev -40020.97201

PM7_Dipole_Debye 11.22151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.801

PM7_LUMO_Energy_ev -3.625

PM7_COSMO_Area_square_ang 360.72

PM7_COSMO_Volue_cubic_ang 432.69

PM7_Electron_Affinity_ev 3.625

PM7_Ionization_Energy_ev 11.801

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -7.713

PM7_Electronigativity_ev 7.713

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 7.276219300391389

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

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

Canonical_SMILES CC(=O)O[C@@H]1[C@H](OC(=O)C)C[C@H]2[C@H]3[C@H]1c1cc4OCOc4cc1C[N@@H+]3CC2

InChI 1/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/fC20H24NO6/h21H/q+1

InChI_3D 1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17+,18+,19-,20+/m0/s1

AuxInfo 1/1/N:19,20,10,12,11,1,2,9,13,7,8,15,3,4,5,6,17,14,16,18,21,22,23,24,25,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;;;s10;;s4;s10s11;s14s15;s11;s14s17;s7;s8;s9s12s16;d7;d8;s5s13;s6s13;s7s17;s8s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.0688,-6.0295,0;1.5182,-3.8175,0;-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;.7792,-6.5594,0;2.4011,-3.348,0;-2,-1.7321,0;-.9518,-6.499,0;1.4833,-4.8169,0;1.6691,.7431,0;2.4781,-.6581,0;-.0339,-5.0301,0;.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;.5143,-6.9834,0;1.0442,-6.1354,0;1.2033,-6.8244,0;2.1664,-2.9065,0;2.6358,-3.7895,0;2.8426,-3.1133,0;-2.2034,-2.1888,0;

Duplicates ChEBI31037_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.sdf

Formula	C₂₀H₂₄NO₆
MW	374.41
InChIKey	IUKYXZADSGGCJJ-AUUAHVHDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.1222
PSA	75.5
MR	99.3157
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.42863
PM7_Total_Energy_ev	-4731.67808
PM7_Electronic_Energy_ev	-40020.97201
PM7_Dipole_Debye	11.22151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.801
PM7_LUMO_Energy_ev	-3.625
PM7_COSMO_Area_square_ang	360.72
PM7_COSMO_Volue_cubic_ang	432.69
PM7_Electron_Affinity_ev	3.625
PM7_Ionization_Energy_ev	11.801
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-7.713
PM7_Electronigativity_ev	7.713
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	7.276219300391389
OPENEYE_Name	[(1~{R},12~{S},15~{S},17~{R},18~{S},19~{S})-18-acetoxy-5,7-dioxa-12-azoniapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-trien-17-yl] acetate
SMILES	c1c2c(cc3c1OCO3)C4C5C(CC[NH+]5C2)CC(C4OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H](OC(=O)C)C[C@H]2[C@H]3[C@H]1c1cc4OCOc4cc1C[N@@H+]3CC2
InChI	1/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/fC20H24NO6/h21H/q+1
InChI_3D	1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17+,18+,19-,20+/m0/s1
AuxInfo	1/1/N:19,20,10,12,11,1,2,9,13,7,8,15,3,4,5,6,17,14,16,18,21,22,23,24,25,26,27/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;;;s10;;s4;s10s11;s14s15;s11;s14s17;s7;s8;s9s12s16;d7;d8;s5s13;s6s13;s7s17;s8s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.0688,-6.0295,0;1.5182,-3.8175,0;-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;.7792,-6.5594,0;2.4011,-3.348,0;-2,-1.7321,0;-.9518,-6.499,0;1.4833,-4.8169,0;1.6691,.7431,0;2.4781,-.6581,0;-.0339,-5.0301,0;.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;.5143,-6.9834,0;1.0442,-6.1354,0;1.2033,-6.8244,0;2.1664,-2.9065,0;2.6358,-3.7895,0;2.8426,-3.1133,0;-2.2034,-2.1888,0;
Duplicates	ChEBI31037_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31037_s0_p7.sdf