CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14654 (11944)

Formula C₂₄H₁₉NO₆

MW 417.42

InChIKey ZCBJDQBSLZREAA-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.9499

PSA 90.93

MR 115.116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.31475

PM7_Total_Energy_ev -5161.75883

PM7_Electronic_Energy_ev -42445.88025

PM7_Dipole_Debye 2.29391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 414.34

PM7_COSMO_Volue_cubic_ang 474.46

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.535629667805395

OPENEYE_Name [4-[2-(4-acetoxyphenyl)-3-oxo-4~{H}-1,4-benzoxazin-2-yl]phenyl] acetate

SMILES c1ccc2c(c1)NC(=O)C(O2)(c3ccc(cc3)OC(=O)C)c4ccc(cc4)OC(=O)C

Canonical_SMILES CC(=O)Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)OC(=O)C

InChI 1/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)

AuxInfo 1/1/N:23,24,1,2,7,8,3,4,5,6,9,10,11,12,20,21,13,14,17,18,15,16,19,22,25,27,28,26,30,31,29/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:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s13s14s19;s20;s21;s15s19;d19;d20;d21;s16s22;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;/rC:;0,1.0056,0;5.0574,2.8231,0;3.427,3.4166,0;5.537,-.2354,0;5.8372,1.4735,0;.8679,-.4977,0;.8679,1.5135,0;5.4012,3.7677,0;3.7709,4.3611,0;6.5271,-.4093,0;6.8272,1.2995,0;4.0721,2.6524,0;5.1971,.7051,0;1.7371,0,0;1.7358,1.0056,0;4.7597,4.5415,0;7.1772,.3573,0;3.4748,.0023,0;6.0865,5.6548,0;8.5047,-.7552,0;3.4735,1.0079,0;6.4286,6.5945,0;9.4896,-.9282,0;2.6038,-.4989,0;4.3408,-.4978,0;6.7293,4.8888,0;7.8624,-1.5217,0;2.6012,1.5123,0;5.1017,5.4812,0;8.1621,.1843,0;-.4326,-.2506,0;-.4337,1.2543,0;5.3782,2.4396,0;2.9348,3.329,0;5.2153,-.6181,0;5.6652,1.9429,0;.8677,-.9977,0;.8679,2.0135,0;5.8939,3.8531,0;3.4483,4.7432,0;6.697,-.8795,0;7.1473,1.6837,0;6.8984,6.4235,0;5.9587,6.7655,0;6.5996,7.0644,0;9.4031,-1.4207,0;9.5762,-.4358,0;9.9821,-1.0147,0;2.6038,-.9989,0;

Duplicates DB14654

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.sdf

Formula	C₂₄H₁₉NO₆
MW	417.42
InChIKey	ZCBJDQBSLZREAA-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.9499
PSA	90.93
MR	115.116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.31475
PM7_Total_Energy_ev	-5161.75883
PM7_Electronic_Energy_ev	-42445.88025
PM7_Dipole_Debye	2.29391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	414.34
PM7_COSMO_Volue_cubic_ang	474.46
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.535629667805395
OPENEYE_Name	[4-[2-(4-acetoxyphenyl)-3-oxo-4~{H}-1,4-benzoxazin-2-yl]phenyl] acetate
SMILES	c1ccc2c(c1)NC(=O)C(O2)(c3ccc(cc3)OC(=O)C)c4ccc(cc4)OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)OC(=O)C
InChI	1/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H19NO6/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)23(28)25-21-5-3-4-6-22(21)31-24/h3-14H,1-2H3,(H,25,28)
AuxInfo	1/1/N:23,24,1,2,7,8,3,4,5,6,9,10,11,12,20,21,13,14,17,18,15,16,19,22,25,27,28,26,30,31,29/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:50nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;;;s13s14s19;s20;s21;s15s19;d19;d20;d21;s16s22;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;/rC:;0,1.0056,0;5.0574,2.8231,0;3.427,3.4166,0;5.537,-.2354,0;5.8372,1.4735,0;.8679,-.4977,0;.8679,1.5135,0;5.4012,3.7677,0;3.7709,4.3611,0;6.5271,-.4093,0;6.8272,1.2995,0;4.0721,2.6524,0;5.1971,.7051,0;1.7371,0,0;1.7358,1.0056,0;4.7597,4.5415,0;7.1772,.3573,0;3.4748,.0023,0;6.0865,5.6548,0;8.5047,-.7552,0;3.4735,1.0079,0;6.4286,6.5945,0;9.4896,-.9282,0;2.6038,-.4989,0;4.3408,-.4978,0;6.7293,4.8888,0;7.8624,-1.5217,0;2.6012,1.5123,0;5.1017,5.4812,0;8.1621,.1843,0;-.4326,-.2506,0;-.4337,1.2543,0;5.3782,2.4396,0;2.9348,3.329,0;5.2153,-.6181,0;5.6652,1.9429,0;.8677,-.9977,0;.8679,2.0135,0;5.8939,3.8531,0;3.4483,4.7432,0;6.697,-.8795,0;7.1473,1.6837,0;6.8984,6.4235,0;5.9587,6.7655,0;6.5996,7.0644,0;9.4031,-1.4207,0;9.5762,-.4358,0;9.9821,-1.0147,0;2.6038,-.9989,0;
Duplicates	DB14654
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14654.sdf