CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192073_p7 (105762)

Formula C₂₀H₂₀NO₄

MW 338.38

InChIKey FZAGOOYMTPGPGF-QIPWAUSKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.4544

PSA 41.36

MR 99.1437

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.47616

PM7_Total_Energy_ev -4085.41663

PM7_Electronic_Energy_ev -31566.06192

PM7_Dipole_Debye 4.24022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.394

PM7_LUMO_Energy_ev -4.303

PM7_COSMO_Area_square_ang 342.34

PM7_COSMO_Volue_cubic_ang 384.96

PM7_Electron_Affinity_ev 4.303

PM7_Ionization_Energy_ev 11.394

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -7.8485

PM7_Electronigativity_ev 7.8485

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 8.686920356790298

OPENEYE_Name (13~{R})-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

SMILES c1cc(c(c2c1C=C3c4cc5c(cc4CC[NH+]3C2)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C[NH+]1CCc3c(C1=C2)cc1c(c3)OCO1

InChI 1/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1/fC20H20NO4/h21H/q+1

InChI_3D 1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,15,17,13,4,3,16,18,5,7,6,8,14,11,10,9,12,21,24,25,23,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6d13;s7;s8;s15;;;;s14s16s17;s9s18;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;-.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;1,0,0;3,1.7321,0;4,1.7321,0;1.5,-.866,0;3,3.4641,0;4,3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,.866,0;2.5,.866,0;4.5,.866,0;2.5,-.866,0;4,0,0;3.5,5.0029,0;-1.5,-2.5981,0;2.875,-3.2476,0;3,0,0;2.691,4.4152,0;4.309,4.4152,0;-.5,-2.5981,0;1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;2,2.5981,0;5,2.5981,0;1.25,1.299,0;4.883,1.1874,0;4.883,.5446,0;2.9698,-1.037,0;2.4132,-1.3584,0;4.4698,-.171,0;3.9132,-.4924,0;3.1654,5.3745,0;3.8346,5.3745,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.5,0,0;

Duplicates ChEBI192073_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.sdf

Formula	C₂₀H₂₀NO₄
MW	338.38
InChIKey	FZAGOOYMTPGPGF-QIPWAUSKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.4544
PSA	41.36
MR	99.1437
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.47616
PM7_Total_Energy_ev	-4085.41663
PM7_Electronic_Energy_ev	-31566.06192
PM7_Dipole_Debye	4.24022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.394
PM7_LUMO_Energy_ev	-4.303
PM7_COSMO_Area_square_ang	342.34
PM7_COSMO_Volue_cubic_ang	384.96
PM7_Electron_Affinity_ev	4.303
PM7_Ionization_Energy_ev	11.394
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-7.8485
PM7_Electronigativity_ev	7.8485
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	8.686920356790298
OPENEYE_Name	(13~{R})-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILES	c1cc(c(c2c1C=C3c4cc5c(cc4CC[NH+]3C2)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C[NH+]1CCc3c(C1=C2)cc1c(c3)OCO1
InChI	1/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1/fC20H20NO4/h21H/q+1
InChI_3D	1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,15,17,13,4,3,16,18,5,7,6,8,14,11,10,9,12,21,24,25,23,22/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6d13;s7;s8;s15;;;;s14s16s17;s9s18;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;-.5,-.866,0;2.5,2.5981,0;4.5,2.5981,0;1,0,0;3,1.7321,0;4,1.7321,0;1.5,-.866,0;3,3.4641,0;4,3.4641,0;0,-1.7321,0;1,-1.7321,0;1.5,.866,0;2.5,.866,0;4.5,.866,0;2.5,-.866,0;4,0,0;3.5,5.0029,0;-1.5,-2.5981,0;2.875,-3.2476,0;3,0,0;2.691,4.4152,0;4.309,4.4152,0;-.5,-2.5981,0;1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;2,2.5981,0;5,2.5981,0;1.25,1.299,0;4.883,1.1874,0;4.883,.5446,0;2.9698,-1.037,0;2.4132,-1.3584,0;4.4698,-.171,0;3.9132,-.4924,0;3.1654,5.3745,0;3.8346,5.3745,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;2.5,0,0;
Duplicates	ChEBI192073_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p7.sdf