CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06533 (5905)

Formula C₂₅H₂₅NO₅

MW 419.48

InChIKey WMUIIGVAWPWQAW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 5.1066

PSA 68.23

MR 121.767

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.03696

PM7_Total_Energy_ev -5069.6768

PM7_Electronic_Energy_ev -41424.44758

PM7_Dipole_Debye 1.21796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.788

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 444.19

PM7_COSMO_Volue_cubic_ang 501.17

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 7.788

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.052

PM7_Electronigativity_ev 4.052

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.1973640256959315

OPENEYE_Name (2~{R})-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

SMILES c1ccc2c(c1)N(c3ccccc3O2)CCOc4ccc(cc4)CC(C(=O)O)OCC

Canonical_SMILES CCO[C@@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2

InChI 1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m1/s1

AuxInfo 1/1/N:20,23,1,2,3,4,7,8,9,10,5,6,11,12,22,24,21,13,18,14,15,16,17,25,19,26,27,29,31,30,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(27,28)/F:20,23,1,2,3,4,7,8,9,10,5,6,11,12,22,24,21,13,18,14,15,16,17,25,19,26,29,27,31,30,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;d9s14;d10s15;s11d12;;;s13;;s20;s22;s19s21;s14s15s22;d19;s16s17;s19;s18s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.2018,4.0188,0;4.3303,5.5191,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3326,3.5139,0;3.4611,5.0141,0;5.1962,5.0189,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4579,4.009,0;7.7903,6.5258,0;5.4187,8.6175,0;6.0609,5.5212,0;2.5985,1.5067,0;5.921,7.7528,0;2.5959,2.5067,0;6.9256,6.0235,0;2.6012,.5067,0;7.7876,7.5258,0;2.6038,-1.5046,0;8.6577,6.0281,0;2.5932,3.5067,0;6.4233,6.8882,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6358,3.7706,0;4.3297,6.0191,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3354,3.0139,0;3.0282,5.2643,0;5.851,8.8687,0;4.9863,8.3664,0;5.1675,9.0499,0;5.8098,5.9535,0;6.3121,5.0888,0;3.0985,1.508,0;2.0985,1.5054,0;5.4886,7.5017,0;6.3533,8.004,0;2.0959,2.5054,0;3.0959,2.508,0;7.1768,5.5911,0;9.09,6.2793,0;

Duplicates DB06533;DB07675

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.sdf

Formula	C₂₅H₂₅NO₅
MW	419.48
InChIKey	WMUIIGVAWPWQAW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	5.1066
PSA	68.23
MR	121.767
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.03696
PM7_Total_Energy_ev	-5069.6768
PM7_Electronic_Energy_ev	-41424.44758
PM7_Dipole_Debye	1.21796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.788
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	444.19
PM7_COSMO_Volue_cubic_ang	501.17
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	7.788
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.052
PM7_Electronigativity_ev	4.052
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.1973640256959315
OPENEYE_Name	(2~{R})-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILES	c1ccc2c(c1)N(c3ccccc3O2)CCOc4ccc(cc4)CC(C(=O)O)OCC
Canonical_SMILES	CCO[C@@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2
InChI	1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m1/s1
AuxInfo	1/1/N:20,23,1,2,3,4,7,8,9,10,5,6,11,12,22,24,21,13,18,14,15,16,17,25,19,26,27,29,31,30,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(27,28)/F:20,23,1,2,3,4,7,8,9,10,5,6,11,12,22,24,21,13,18,14,15,16,17,25,19,26,29,27,31,30,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;d9s14;d10s15;s11d12;;;s13;;s20;s22;s19s21;s14s15s22;d19;s16s17;s19;s18s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;5.2018,4.0188,0;4.3303,5.5191,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.3326,3.5139,0;3.4611,5.0141,0;5.1962,5.0189,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.4579,4.009,0;7.7903,6.5258,0;5.4187,8.6175,0;6.0609,5.5212,0;2.5985,1.5067,0;5.921,7.7528,0;2.5959,2.5067,0;6.9256,6.0235,0;2.6012,.5067,0;7.7876,7.5258,0;2.6038,-1.5046,0;8.6577,6.0281,0;2.5932,3.5067,0;6.4233,6.8882,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;5.6358,3.7706,0;4.3297,6.0191,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;4.3354,3.0139,0;3.0282,5.2643,0;5.851,8.8687,0;4.9863,8.3664,0;5.1675,9.0499,0;5.8098,5.9535,0;6.3121,5.0888,0;3.0985,1.508,0;2.0985,1.5054,0;5.4886,7.5017,0;6.3533,8.004,0;2.0959,2.5054,0;3.0959,2.508,0;7.1768,5.5911,0;9.09,6.2793,0;
Duplicates	DB06533;DB07675
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06533.sdf