CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16768 (13102)

Formula C₂₁H₁₉NO₆

MW 381.38

InChIKey ULTTYPMRMMDONC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 3.414

PSA 121.46

MR 104.674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.06978

PM7_Total_Energy_ev -4793.14445

PM7_Electronic_Energy_ev -38103.32446

PM7_Dipole_Debye 5.22618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.162

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 371.4

PM7_COSMO_Volue_cubic_ang 442.44

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.162

PM7_Energy_Gap_ev 7.527

PM7_Global_Hardness_ev 3.7635

PM7_Global_Softness_ev 0.26571011026969577

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -0.940875

PM7_Electrophilicity_ev 2.570320479606749

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

SMILES c1ccc(c(c1)CN(c2ccc(c(c2)C(=O)O)O)Cc3cc(ccc3O)O)O

Canonical_SMILES Oc1ccc(c(c1)CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O)O

InChI 1/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)/f/h27H

InChI_3D 1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,5,4,7,6,8,10,9,20,21,12,13,14,15,11,17,18,16,19,22,24,26,27,25,23,28/E:(27,28)/F:1,2,3,5,4,7,6,8,10,9,20,21,12,13,14,15,11,17,18,16,19,22,24,26,27,25,28,23/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;s9;d3;s10;s4d9;s7d10;s6d11;d5s12;s8d13;s11;s12;s13;s14s20s21;d19;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3331,2.495,0;-.8675,1.5027,0;5.2022,1.9898,0;2.6054,6.5027,0;3.4759,6.0001,0;3.4612,.995,0;1.7379,5.0002,0;4.3302,.4899,0;.8675,1.5027,0;2.6084,4.4976,0;3.467,1.995,0;1.7408,6.0002,0;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;.8747,6.5002,0;6.0697,.4821,0;0,3.0104,0;4.3479,4.495,0;5.1874,-1.0152,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3339,2.995,0;-1.3012,1.7514,0;5.6352,2.2398,0;2.6046,7.0027,0;3.9082,6.2514,0;3.0271,.7469,0;1.3045,4.7508,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;.4417,6.2502,0;6.5034,.7309,0;-.433,3.2604,0;4.7809,4.745,0;5.1844,-1.5152,0;

Duplicates DB16768

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.sdf

Formula	C₂₁H₁₉NO₆
MW	381.38
InChIKey	ULTTYPMRMMDONC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	3.414
PSA	121.46
MR	104.674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.06978
PM7_Total_Energy_ev	-4793.14445
PM7_Electronic_Energy_ev	-38103.32446
PM7_Dipole_Debye	5.22618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.162
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	371.4
PM7_COSMO_Volue_cubic_ang	442.44
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.162
PM7_Energy_Gap_ev	7.527
PM7_Global_Hardness_ev	3.7635
PM7_Global_Softness_ev	0.26571011026969577
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-0.940875
PM7_Electrophilicity_ev	2.570320479606749
OPENEYE_Name	5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-benzoic acid
SMILES	c1ccc(c(c1)CN(c2ccc(c(c2)C(=O)O)O)Cc3cc(ccc3O)O)O
Canonical_SMILES	Oc1ccc(c(c1)CN(c1ccc(c(c1)C(=O)O)O)Cc1ccccc1O)O
InChI	1/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)/f/h27H
InChI_3D	1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,5,4,7,6,8,10,9,20,21,12,13,14,15,11,17,18,16,19,22,24,26,27,25,23,28/E:(27,28)/F:1,2,3,5,4,7,6,8,10,9,20,21,12,13,14,15,11,17,18,16,19,22,24,26,27,25,28,23/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;s9;d3;s10;s4d9;s7d10;s6d11;d5s12;s8d13;s11;s12;s13;s14s20s21;d19;s15;s16;s17;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;4.3331,2.495,0;-.8675,1.5027,0;5.2022,1.9898,0;2.6054,6.5027,0;3.4759,6.0001,0;3.4612,.995,0;1.7379,5.0002,0;4.3302,.4899,0;.8675,1.5027,0;2.6084,4.4976,0;3.467,1.995,0;1.7408,6.0002,0;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;.8747,6.5002,0;6.0697,.4821,0;0,3.0104,0;4.3479,4.495,0;5.1874,-1.0152,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;4.3339,2.995,0;-1.3012,1.7514,0;5.6352,2.2398,0;2.6046,7.0027,0;3.9082,6.2514,0;3.0271,.7469,0;1.3045,4.7508,0;1.4863,2.4339,0;1.9837,1.5664,0;3.1054,3.4961,0;2.1054,3.4991,0;.4417,6.2502,0;6.5034,.7309,0;-.433,3.2604,0;4.7809,4.745,0;5.1844,-1.5152,0;
Duplicates	DB16768
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16768.sdf