CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192073_p0 (105761)

Formula C₂₀H₁₉NO₄

MW 337.37

InChIKey FZAGOOYMTPGPGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.2402

PSA 40.16

MR 98.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.84807

PM7_Total_Energy_ev -4078.14128

PM7_Electronic_Energy_ev -31117.90668

PM7_Dipole_Debye 1.38258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.413

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 341.47

PM7_COSMO_Volue_cubic_ang 382.88

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 7.413

PM7_Energy_Gap_ev 7.001

PM7_Global_Hardness_ev 3.5005

PM7_Global_Softness_ev 0.28567347521782605

PM7_Chemical_Potential_ev -3.9125

PM7_Electronigativity_ev 3.9125

PM7_Back_Donation_Energy_ev -0.875125

PM7_Electrophilicity_ev 2.1864956791886874

OPENEYE_Name 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[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(cc4CCN3C2)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1CN1CCc3c(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

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

AuxInfo 1/0/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/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI192073_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.sdf

Formula	C₂₀H₁₉NO₄
MW	337.37
InChIKey	FZAGOOYMTPGPGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.2402
PSA	40.16
MR	98.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.84807
PM7_Total_Energy_ev	-4078.14128
PM7_Electronic_Energy_ev	-31117.90668
PM7_Dipole_Debye	1.38258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.413
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	341.47
PM7_COSMO_Volue_cubic_ang	382.88
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	7.413
PM7_Energy_Gap_ev	7.001
PM7_Global_Hardness_ev	3.5005
PM7_Global_Softness_ev	0.28567347521782605
PM7_Chemical_Potential_ev	-3.9125
PM7_Electronigativity_ev	3.9125
PM7_Back_Donation_Energy_ev	-0.875125
PM7_Electrophilicity_ev	2.1864956791886874
OPENEYE_Name	16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[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(cc4CCN3C2)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1CN1CCc3c(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
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
AuxInfo	1/0/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/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI192073_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192073_p0.sdf