CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14627 (11914)

Formula C₂₄H₁₉NO₅

MW 401.42

InChIKey PHPUXYRXPHEJDF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 3.9617

PSA 81.7

MR 113.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.81296

PM7_Total_Energy_ev -4866.66224

PM7_Electronic_Energy_ev -39780.30808

PM7_Dipole_Debye 2.5671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 404.29

PM7_COSMO_Volue_cubic_ang 467.64

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.538639835353304

OPENEYE_Name [4-[3-(4-acetoxyphenyl)-2-oxo-indolin-3-yl]phenyl] acetate

SMILES c1ccc2c(c1)C(C(=O)N2)(c3ccc(cc3)OC(=O)C)c4ccc(cc4)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=O)Nc2c1cccc2

InChI 1/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)

AuxInfo 1/1/N:23,24,1,2,3,8,4,5,6,7,9,10,11,12,20,21,13,14,17,18,15,16,19,22,25,27,28,26,29,30/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(26,27)(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;s6d7;d3;d8s15;s9d10;s11d12;;;;s13s14s15s19;s20;s21;s16s19;d19;d20;d21;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;2.572,-2.7185,0;.9871,-2.0127,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.1631,-3.6368,0;.5781,-2.931,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;7.6824,-2.1929,0;1.345,-5.4703,0;2.6938,-.3125,0;8.5484,-2.6929,0;.9382,-6.3838,0;2.6938,1.3169,0;4.2858,.5024,0;7.6824,-1.1929,0;2.3396,-5.3658,0;6.8163,-2.6929,0;.7573,-4.6612,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.0692,-2.6656,0;.6938,-1.6078,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.4582,-4.0405,0;.0807,-2.9818,0;8.7984,-2.2599,0;8.2984,-3.1259,0;8.9814,-2.9429,0;.4815,-6.1804,0;1.395,-6.5872,0;.7348,-6.8406,0;2.8483,1.7924,0;

Duplicates DB14627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.sdf

Formula	C₂₄H₁₉NO₅
MW	401.42
InChIKey	PHPUXYRXPHEJDF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	3.9617
PSA	81.7
MR	113.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.81296
PM7_Total_Energy_ev	-4866.66224
PM7_Electronic_Energy_ev	-39780.30808
PM7_Dipole_Debye	2.5671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	404.29
PM7_COSMO_Volue_cubic_ang	467.64
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.538639835353304
OPENEYE_Name	[4-[3-(4-acetoxyphenyl)-2-oxo-indolin-3-yl]phenyl] acetate
SMILES	c1ccc2c(c1)C(C(=O)N2)(c3ccc(cc3)OC(=O)C)c4ccc(cc4)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C1(c2ccc(cc2)OC(=O)C)C(=O)Nc2c1cccc2
InChI	1/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)
AuxInfo	1/1/N:23,24,1,2,3,8,4,5,6,7,9,10,11,12,20,21,13,14,17,18,15,16,19,22,25,27,28,26,29,30/E:(1,2)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(26,27)(29,30)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;s4d5;s6d7;d3;d8s15;s9d10;s11d12;;;;s13s14s15s19;s20;s21;s16s19;d19;d20;d21;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;/rC:;0,1.0058,0;.868,-.4978,0;5.0739,-.6851,0;4.2064,-2.1876,0;2.572,-2.7185,0;.9871,-2.0127,0;.868,1.5138,0;5.9444,-1.1877,0;5.0769,-2.6902,0;2.1631,-3.6368,0;.5781,-2.931,0;4.2093,-1.1876,0;1.9819,-1.9112,0;1.736,-.0012,0;1.736,1.0058,0;5.9503,-2.1928,0;1.1641,-3.7477,0;3.2858,.5023,0;7.6824,-2.1929,0;1.345,-5.4703,0;2.6938,-.3125,0;8.5484,-2.6929,0;.9382,-6.3838,0;2.6938,1.3169,0;4.2858,.5024,0;7.6824,-1.1929,0;2.3396,-5.3658,0;6.8163,-2.6929,0;.7573,-4.6612,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;5.0732,-.1851,0;3.773,-2.4369,0;3.0692,-2.6656,0;.6938,-1.6078,0;.868,2.0138,0;6.3767,-.9364,0;5.0754,-3.1902,0;2.4582,-4.0405,0;.0807,-2.9818,0;8.7984,-2.2599,0;8.2984,-3.1259,0;8.9814,-2.9429,0;.4815,-6.1804,0;1.395,-6.5872,0;.7348,-6.8406,0;2.8483,1.7924,0;
Duplicates	DB14627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14627.sdf