CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3458_p7 (1278)

Formula C₁₉H₂₀NO₅

MW 342.37

InChIKey FZXIOJQNDYKPCE-RZANCBNFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 3.091

PSA 73.76

MR 96.1044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.09728

PM7_Total_Energy_ev -4258.49966

PM7_Electronic_Energy_ev -33685.51358

PM7_Dipole_Debye 12.90146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.966

PM7_LUMO_Energy_ev -3.632

PM7_COSMO_Area_square_ang 331.46

PM7_COSMO_Volue_cubic_ang 376.42

PM7_Electron_Affinity_ev 3.632

PM7_Ionization_Energy_ev 10.966

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -7.299

PM7_Electronigativity_ev 7.299

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 7.2641670302699755

OPENEYE_Name (12~{S})-7,17-dimethoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol

SMILES c1c-2c(cc(c1OC)O)CC3c4c2c5c(c(c4CC[NH2+]3)OC)OCO5

Canonical_SMILES COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CC[NH2+]1)OC

InChI 1/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/p+1/fC19H20NO5/h20H/q+1

InChI_3D 1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:18,19,14,15,13,2,1,16,5,7,3,17,11,10,6,4,12,8,9,20,23,24,25,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s4;d8;s1;s2d10;d7s9;s5;s7;s14;;s6s13;;;s15s17;s8s16;s9s16;s11;s10s18;s12s19;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s20;/rC:;1,1.732,0;-.5,.866,0;-1.5,.866,0;0,1.732,0;-2,1.7321,0;-3,1.7321,0;-2,0,0;-3,0,0;1,0,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3.5,2.5981,0;-3,3.4641,0;-2.5,-1.5388,0;-1.5,2.5981,0;2.5,-.866,0;-5,0,0;-2,3.4641,0;-1.691,-.9511,0;-3.309,-.9511,0;2.5,.866,0;1.5,-.866,0;-4.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.5868,3.0905,0;-.0302,2.7691,0;-3.883,2.2767,0;-3.883,2.9195,0;-3.4698,3.6351,0;-2.9132,3.9565,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,2.5981,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-4.567,-.25,0;-5.433,.25,0;-5.25,-.433,0;-2.0868,3.9565,0;2.75,1.299,0;-1.5302,3.6351,0;

Duplicates ChEBI3458_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.sdf

Formula	C₁₉H₂₀NO₅
MW	342.37
InChIKey	FZXIOJQNDYKPCE-RZANCBNFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	3.091
PSA	73.76
MR	96.1044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.09728
PM7_Total_Energy_ev	-4258.49966
PM7_Electronic_Energy_ev	-33685.51358
PM7_Dipole_Debye	12.90146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.966
PM7_LUMO_Energy_ev	-3.632
PM7_COSMO_Area_square_ang	331.46
PM7_COSMO_Volue_cubic_ang	376.42
PM7_Electron_Affinity_ev	3.632
PM7_Ionization_Energy_ev	10.966
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-7.299
PM7_Electronigativity_ev	7.299
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	7.2641670302699755
OPENEYE_Name	(12~{S})-7,17-dimethoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
SMILES	c1c-2c(cc(c1OC)O)CC3c4c2c5c(c(c4CC[NH2+]3)OC)OCO5
Canonical_SMILES	COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2c(c3CC[NH2+]1)OC
InChI	1/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/p+1/fC19H20NO5/h20H/q+1
InChI_3D	1S/C19H19NO5/c1-22-14-7-11-9(6-13(14)21)5-12-15-10(3-4-20-12)17(23-2)19-18(16(11)15)24-8-25-19/h6-7,12,20-21H,3-5,8H2,1-2H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:18,19,14,15,13,2,1,16,5,7,3,17,11,10,6,4,12,8,9,20,23,24,25,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;d4;s6;s4;d8;s1;s2d10;d7s9;s5;s7;s14;;s6s13;;;s15s17;s8s16;s9s16;s11;s10s18;s12s19;s1;s2;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s23;s20;/rC:;1,1.732,0;-.5,.866,0;-1.5,.866,0;0,1.732,0;-2,1.7321,0;-3,1.7321,0;-2,0,0;-3,0,0;1,0,0;1.5,.866,0;-3.5,.866,0;-.5,2.5981,0;-3.5,2.5981,0;-3,3.4641,0;-2.5,-1.5388,0;-1.5,2.5981,0;2.5,-.866,0;-5,0,0;-2,3.4641,0;-1.691,-.9511,0;-3.309,-.9511,0;2.5,.866,0;1.5,-.866,0;-4.5,.866,0;-.25,-.433,0;1.25,2.1651,0;-.5868,3.0905,0;-.0302,2.7691,0;-3.883,2.2767,0;-3.883,2.9195,0;-3.4698,3.6351,0;-2.9132,3.9565,0;-2.1654,-1.9104,0;-2.8346,-1.9104,0;-2,2.5981,0;2.5,-.366,0;2.5,-1.366,0;3,-.866,0;-4.567,-.25,0;-5.433,.25,0;-5.25,-.433,0;-2.0868,3.9565,0;2.75,1.299,0;-1.5302,3.6351,0;
Duplicates	ChEBI3458_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3458_p7.sdf