CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195566_t0 (2538295)

Formula C₂₀H₂₀N₂O₅

MW 368.39

InChIKey GFKAPJSOUHCMEC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.8792

PSA 88.77

MR 103.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.78198

PM7_Total_Energy_ev -4572.74105

PM7_Electronic_Energy_ev -33224.95009

PM7_Dipole_Debye 7.39245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 392.21

PM7_COSMO_Volue_cubic_ang 430.49

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.9505

PM7_Electronigativity_ev 4.9505

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.172485469255663

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(4-methyl-2-oxo-chromen-7-yl)carbamoyloxymethyl]benzeneamine oxide

SMILES c1cc(cc2c1c(cc(=O)o2)C)NC(=O)OCc3ccc(cc3)[N+](C)(C)[O-]

Canonical_SMILES O=C(Nc1ccc2c(c1)oc(=O)cc2C)OCc1ccc(cc1)[N+](O)(C)C

InChI 1/C20H20N2O5/c1-13-10-19(23)27-18-11-15(6-9-17(13)18)21-20(24)26-12-14-4-7-16(8-5-14)22(2,3)25/h4-11H,12H2,1-3H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H20N2O5/c1-13-10-19(23)27-18-11-15(6-9-17(13)18)21-20(24)26-12-14-4-7-16(8-5-14)22(2,3)25/h4-11,25H,12H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,2,3,4,5,6,1,13,7,20,14,9,10,11,8,12,15,16,21,22,24,25,23,27,26/E:(2,3)(4,5)(7,8)/F:m/E:m/CRV:22+1,25-1/rA:47nCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s5d6;s7d8;;s8d13;s13;;s14;;;s9;s10s16;s11s18s19;s22;d15;d16;s12s15;s16s20;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:.868,-.4978,0;.854,5.5058,0;-.881,5.5006,0;;.851,6.511,0;-.884,6.5058,0;.868,1.5138,0;1.736,-.0012,0;-.012,5.0057,0;0,1.0057,0;-.018,7.0161,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.0233,8.7631,0;-.0263,9.7661,0;-.009,4.0057,0;-.8675,1.5031,0;-.0233,8.7661,0;.9767,8.7691,0;4.3446,1.5014,0;-1.738,3.0005,0;2.6052,1.5109,0;-.006,3.0057,0;.8677,-.9978,0;1.2874,5.2564,0;-1.3129,5.2487,0;-.4327,-.2506,0;1.284,6.761,0;-1.3185,6.7532,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.0248,9.2631,0;-1.0218,8.2631,0;-1.5233,8.7616,0;.4737,9.7676,0;-.5263,9.7646,0;-.0278,10.2661,0;-.509,4.0042,0;.491,4.0072,0;-1.2998,1.2518,0;

Duplicates CHEMBL5195566_t0;CHEMBL5195566_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.sdf

Formula	C₂₀H₂₀N₂O₅
MW	368.39
InChIKey	GFKAPJSOUHCMEC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.8792
PSA	88.77
MR	103.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.78198
PM7_Total_Energy_ev	-4572.74105
PM7_Electronic_Energy_ev	-33224.95009
PM7_Dipole_Debye	7.39245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	392.21
PM7_COSMO_Volue_cubic_ang	430.49
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.9505
PM7_Electronigativity_ev	4.9505
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.172485469255663
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(4-methyl-2-oxo-chromen-7-yl)carbamoyloxymethyl]benzeneamine oxide
SMILES	c1cc(cc2c1c(cc(=O)o2)C)NC(=O)OCc3ccc(cc3)[N+](C)(C)[O-]
Canonical_SMILES	O=C(Nc1ccc2c(c1)oc(=O)cc2C)OCc1ccc(cc1)[N+](O)(C)C
InChI	1/C20H20N2O5/c1-13-10-19(23)27-18-11-15(6-9-17(13)18)21-20(24)26-12-14-4-7-16(8-5-14)22(2,3)25/h4-11H,12H2,1-3H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H20N2O5/c1-13-10-19(23)27-18-11-15(6-9-17(13)18)21-20(24)26-12-14-4-7-16(8-5-14)22(2,3)25/h4-11,25H,12H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,2,3,4,5,6,1,13,7,20,14,9,10,11,8,12,15,16,21,22,24,25,23,27,26/E:(2,3)(4,5)(7,8)/F:m/E:m/CRV:22+1,25-1/rA:47nCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s5d6;s7d8;;s8d13;s13;;s14;;;s9;s10s16;s11s18s19;s22;d15;d16;s12s15;s16s20;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:.868,-.4978,0;.854,5.5058,0;-.881,5.5006,0;;.851,6.511,0;-.884,6.5058,0;.868,1.5138,0;1.736,-.0012,0;-.012,5.0057,0;0,1.0057,0;-.018,7.0161,0;1.7374,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;-.8705,2.5031,0;2.5999,-1.5032,0;-1.0233,8.7631,0;-.0263,9.7661,0;-.009,4.0057,0;-.8675,1.5031,0;-.0233,8.7661,0;.9767,8.7691,0;4.3446,1.5014,0;-1.738,3.0005,0;2.6052,1.5109,0;-.006,3.0057,0;.8677,-.9978,0;1.2874,5.2564,0;-1.3129,5.2487,0;-.4327,-.2506,0;1.284,6.761,0;-1.3185,6.7532,0;.8678,2.0138,0;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;-1.0248,9.2631,0;-1.0218,8.2631,0;-1.5233,8.7616,0;.4737,9.7676,0;-.5263,9.7646,0;-.0278,10.2661,0;-.509,4.0042,0;.491,4.0072,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5195566_t0;CHEMBL5195566_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195566_t0.sdf