CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09219 (8872)

Formula C₂₀H₁₅NO₄

MW 333.34

InChIKey BPKUDUSVDVLOPY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.5105

PSA 78.79

MR 96.1637

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.25702

PM7_Total_Energy_ev -4025.60936

PM7_Electronic_Energy_ev -30649.0624

PM7_Dipole_Debye 3.08597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 329.87

PM7_COSMO_Volue_cubic_ang 380.99

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.535381833176249

OPENEYE_Name 2,2-bis(4-hydroxyphenyl)-4~{H}-1,4-benzoxazin-3-one

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

Canonical_SMILES Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)O

InChI 1/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)/f/h21H

InChI_3D 1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)

AuxInfo 1/1/N:1,2,7,8,3,4,5,6,9,10,11,12,13,14,17,18,15,16,19,20,21,24,25,22,23/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;s13s14s19;s15s19;d19;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s25;/rC:;0,1.0056,0;3.427,3.4166,0;5.0574,2.8231,0;5.8372,1.4735,0;5.537,-.2354,0;.8679,-.4977,0;.8679,1.5135,0;3.7709,4.3611,0;5.4012,3.7677,0;6.8272,1.2995,0;6.5271,-.4093,0;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;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;5.1017,5.4812,0;8.1621,.1843,0;-.4326,-.2506,0;-.4337,1.2543,0;2.9348,3.329,0;5.3782,2.4396,0;5.6652,1.9429,0;5.2153,-.6181,0;.8677,-.9977,0;.8679,2.0135,0;3.4483,4.7432,0;5.8939,3.8531,0;7.1473,1.6837,0;6.697,-.8795,0;2.6038,-.9989,0;4.7803,5.8642,0;8.4833,.5675,0;

Duplicates DB09219

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.sdf

Formula	C₂₀H₁₅NO₄
MW	333.34
InChIKey	BPKUDUSVDVLOPY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.5105
PSA	78.79
MR	96.1637
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.25702
PM7_Total_Energy_ev	-4025.60936
PM7_Electronic_Energy_ev	-30649.0624
PM7_Dipole_Debye	3.08597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	329.87
PM7_COSMO_Volue_cubic_ang	380.99
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.535381833176249
OPENEYE_Name	2,2-bis(4-hydroxyphenyl)-4~{H}-1,4-benzoxazin-3-one
SMILES	c1ccc2c(c1)NC(=O)C(O2)(c3ccc(cc3)O)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)C1(Oc2ccccc2NC1=O)c1ccc(cc1)O
InChI	1/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)/f/h21H
InChI_3D	1S/C20H15NO4/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)19(24)21-17-3-1-2-4-18(17)25-20/h1-12,22-23H,(H,21,24)
AuxInfo	1/1/N:1,2,7,8,3,4,5,6,9,10,11,12,13,14,17,18,15,16,19,20,21,24,25,22,23/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;;;s1;s2;d3;s4;d5;s6;s3d4;s5d6;d7;d8s15;s9d10;s11d12;;s13s14s19;s15s19;d19;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s24;s25;/rC:;0,1.0056,0;3.427,3.4166,0;5.0574,2.8231,0;5.8372,1.4735,0;5.537,-.2354,0;.8679,-.4977,0;.8679,1.5135,0;3.7709,4.3611,0;5.4012,3.7677,0;6.8272,1.2995,0;6.5271,-.4093,0;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;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;2.6012,1.5123,0;5.1017,5.4812,0;8.1621,.1843,0;-.4326,-.2506,0;-.4337,1.2543,0;2.9348,3.329,0;5.3782,2.4396,0;5.6652,1.9429,0;5.2153,-.6181,0;.8677,-.9977,0;.8679,2.0135,0;3.4483,4.7432,0;5.8939,3.8531,0;7.1473,1.6837,0;6.697,-.8795,0;2.6038,-.9989,0;4.7803,5.8642,0;8.4833,.5675,0;
Duplicates	DB09219
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09219.sdf