CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16760 (13096)

Formula C₂₁H₁₉NO₅

MW 365.38

InChIKey RTYOLBQXFXYMKY-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.7084

PSA 101.23

MR 102.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.85201

PM7_Total_Energy_ev -4497.79588

PM7_Electronic_Energy_ev -35501.95537

PM7_Dipole_Debye 5.93579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.085

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 364.29

PM7_COSMO_Volue_cubic_ang 429.46

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.085

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 2.491076237360298

OPENEYE_Name 5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid

SMILES c1ccc(c(c1)CN(c2ccc(c(c2)C(=O)O)O)Cc3ccccc3O)O

Canonical_SMILES Oc1ccccc1CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O

InChI 1/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)/f/h26H

InChI_3D 1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,7,10,11,20,21,13,14,15,12,17,18,16,19,22,25,26,24,23,27/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)(26,27)/F:1,2,3,4,5,6,8,9,7,10,11,20,21,13,14,15,12,17,18,16,19,22,25,26,24,27,23/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;s11;d5;d6;s7d11;s10d12;d8s13;d9s14;s12;s13;s14;s15s20s21;d19;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s24;s25;s26;s27;/rC:;1.7408,6.0002,0;-.8675,.4975,0;2.6054,6.5027,0;.8675,.4975,0;1.7379,5.0002,0;4.3331,2.495,0;-.8675,1.5027,0;3.4759,6.0001,0;5.2022,1.9898,0;3.4612,.995,0;4.3302,.4899,0;.8675,1.5027,0;2.6084,4.4976,0;3.467,1.995,0;5.2051,.9847,0;0,2.0104,0;3.4818,4.995,0;4.3243,-.5101,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4554,-1.005,0;6.0697,.4821,0;0,3.0104,0;4.3479,4.495,0;5.1874,-1.0152,0;0,-.5,0;1.3078,6.2502,0;-1.3001,.2469,0;2.6046,7.0027,0;1.3001,.2469,0;1.3045,4.7508,0;4.3339,2.995,0;-1.3012,1.7514,0;3.9082,6.2514,0;5.6352,2.2398,0;3.0271,.7469,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;6.5034,.7309,0;-.433,3.2604,0;4.7809,4.745,0;5.1844,-1.5152,0;

Duplicates DB16760

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.sdf

Formula	C₂₁H₁₉NO₅
MW	365.38
InChIKey	RTYOLBQXFXYMKY-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.7084
PSA	101.23
MR	102.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.85201
PM7_Total_Energy_ev	-4497.79588
PM7_Electronic_Energy_ev	-35501.95537
PM7_Dipole_Debye	5.93579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.085
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	364.29
PM7_COSMO_Volue_cubic_ang	429.46
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.085
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	2.491076237360298
OPENEYE_Name	5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid
SMILES	c1ccc(c(c1)CN(c2ccc(c(c2)C(=O)O)O)Cc3ccccc3O)O
Canonical_SMILES	Oc1ccccc1CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O
InChI	1/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)/f/h26H
InChI_3D	1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,7,10,11,20,21,13,14,15,12,17,18,16,19,22,25,26,24,23,27/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)(26,27)/F:1,2,3,4,5,6,8,9,7,10,11,20,21,13,14,15,12,17,18,16,19,22,25,26,24,27,23/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(23,24)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;s11;d5;d6;s7d11;s10d12;d8s13;d9s14;s12;s13;s14;s15s20s21;d19;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s24;s25;s26;s27;/rC:;1.7408,6.0002,0;-.8675,.4975,0;2.6054,6.5027,0;.8675,.4975,0;1.7379,5.0002,0;4.3331,2.495,0;-.8675,1.5027,0;3.4759,6.0001,0;5.2022,1.9898,0;3.4612,.995,0;4.3302,.4899,0;.8675,1.5027,0;2.6084,4.4976,0;3.467,1.995,0;5.2051,.9847,0;0,2.0104,0;3.4818,4.995,0;4.3243,-.5101,0;1.735,2.0001,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4554,-1.005,0;6.0697,.4821,0;0,3.0104,0;4.3479,4.495,0;5.1874,-1.0152,0;0,-.5,0;1.3078,6.2502,0;-1.3001,.2469,0;2.6046,7.0027,0;1.3001,.2469,0;1.3045,4.7508,0;4.3339,2.995,0;-1.3012,1.7514,0;3.9082,6.2514,0;5.6352,2.2398,0;3.0271,.7469,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;6.5034,.7309,0;-.433,3.2604,0;4.7809,4.745,0;5.1844,-1.5152,0;
Duplicates	DB16760
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16760.sdf