CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02611_p0 (2890)

Formula C₂₀H₂₂N₂O₅

MW 370.4

InChIKey FZJQHARRQUNVGZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 2.5249

PSA 107.89

MR 102.922

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.72658

PM7_Total_Energy_ev -4602.72757

PM7_Electronic_Energy_ev -37581.27541

PM7_Dipole_Debye 3.52776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 362.66

PM7_COSMO_Volue_cubic_ang 440.32

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.7815

PM7_Electronigativity_ev 4.7815

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.642786065194775

OPENEYE_Name [(3~{R},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-hydroxybenzoate

SMILES c1cc(ccc1C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)O

InChI 1/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/f/h22H

InChI_3D 1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,13,14,21,22,25,26,23,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;;s18;s16s19;s17s18;s13s19;d13;d14;s11;s12;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s26;/rC:4.2931,3.9342,0;5.0326,2.3647,0;3.5937,-3.2246,0;4.3642,-1.6701,0;5.2025,4.3626,0;5.9419,2.7931,0;4.4943,-3.671,0;5.2648,-2.1165,0;4.2128,2.9374,0;3.5332,-2.2264,0;6.0315,3.7943,0;5.3345,-3.1192,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;2.4868,3.0815,0;1.8046,-2.3362,0;6.9361,4.2205,0;6.2304,-3.5633,0;2.5738,-.7843,0;3.882,4.2188,0;4.9903,1.8665,0;3.177,-3.501,0;4.3317,-1.1711,0;5.2426,4.861,0;6.3518,2.5068,0;4.5245,-4.1701,0;5.6803,-1.8383,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.5277,2.694,0;3.6357,1.2295,0;6.9777,4.7188,0;6.2621,-4.0623,0;

Duplicates DB02611_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.sdf

Formula	C₂₀H₂₂N₂O₅
MW	370.4
InChIKey	FZJQHARRQUNVGZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	2.5249
PSA	107.89
MR	102.922
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.72658
PM7_Total_Energy_ev	-4602.72757
PM7_Electronic_Energy_ev	-37581.27541
PM7_Dipole_Debye	3.52776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	362.66
PM7_COSMO_Volue_cubic_ang	440.32
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.7815
PM7_Electronigativity_ev	4.7815
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.642786065194775
OPENEYE_Name	[(3~{R},4~{R})-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-hydroxybenzoate
SMILES	c1cc(ccc1C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)N[C@@H]1CNCCC[C@H]1OC(=O)c1ccc(cc1)O
InChI	1/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/f/h22H
InChI_3D	1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,17,18,9,10,11,12,19,20,13,14,21,22,25,26,23,24,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;;s18;s16s19;s17s18;s13s19;d13;d14;s11;s12;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s25;s26;/rC:4.2931,3.9342,0;5.0326,2.3647,0;3.5937,-3.2246,0;4.3642,-1.6701,0;5.2025,4.3626,0;5.9419,2.7931,0;4.4943,-3.671,0;5.2648,-2.1165,0;4.2128,2.9374,0;3.5332,-2.2264,0;6.0315,3.7943,0;5.3345,-3.1192,0;3.3082,2.5112,0;2.6372,-1.7823,0;-.6197,.7929,0;;-.3849,1.7722,0;1.4246,1.748,0;1.6419,.7688,0;1.0058,-.0072,0;.5218,2.194,0;3.225,1.5147,0;2.4868,3.0815,0;1.8046,-2.3362,0;6.9361,4.2205,0;6.2304,-3.5633,0;2.5738,-.7843,0;3.882,4.2188,0;4.9903,1.8665,0;3.177,-3.501,0;4.3317,-1.1711,0;5.2426,4.861,0;6.3518,2.5068,0;4.5245,-4.1701,0;5.6803,-1.8383,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;1.9493,.3745,0;.89,-.4936,0;.5277,2.694,0;3.6357,1.2295,0;6.9777,4.7188,0;6.2621,-4.0623,0;
Duplicates	DB02611_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02611_p0.sdf