CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02132 (2391)

Formula C₁₇H₁₁BrClFN₂O₄

MW 441.64

InChIKey SXONDGSPUVNZLO-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.8511

PSA 81.3

MR 98.7258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.04384

PM7_Total_Energy_ev -4745.57656

PM7_Electronic_Energy_ev -34180.15742

PM7_Dipole_Debye 3.28126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.755

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 359.09

PM7_COSMO_Volue_cubic_ang 411.7

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 9.755

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -5.511

PM7_Electronigativity_ev 5.511

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 3.5781245287464656

OPENEYE_Name 2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid

SMILES c1cc(cc2c1c(=O)n(c(=O)n2CC(=O)O)Cc3ccc(cc3F)Br)Cl

Canonical_SMILES Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl

InChI 1/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)/f/h23H

InChI_3D 1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)

AuxInfo 1/1/N:2,4,3,1,6,5,16,17,8,12,11,7,10,9,15,13,14,26,25,24,18,19,22,23,20,21/E:(23,24)/F:2,4,3,1,6,5,16,17,8,12,11,7,10,9,15,13,14,26,25,24,18,19,23,22,20,21/rA:37nCCCCCCCCCCCCCCCCCNNOOOOFClBrHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;;;s8;s15;s9s14s17;s13s14s16;d13;d14;d15;s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s23;/rC:.8679,-.4977,0;6.0714,-.4954,0;;6.9419,-.998,0;.8679,1.5135,0;6.0743,-2.5005,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;5.2038,-1.9979,0;0,1.0056,0;6.9478,-2.0032,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;4.3408,-.4978,0;2.5985,2.5123,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;1.7284,4.0099,0;4.337,-2.4965,0;-.8675,1.5031,0;7.8137,-2.5032,0;.8677,-.9977,0;6.0707,.0046,0;-.4326,-.2506,0;7.3742,-.7468,0;.8679,2.0135,0;6.0728,-3.0005,0;4.0908,-.9308,0;4.5908,-.0648,0;3.0985,2.5137,0;2.0985,2.5109,0;1.727,4.5099,0;

Duplicates DB02132

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.sdf

Formula	C₁₇H₁₁BrClFN₂O₄
MW	441.64
InChIKey	SXONDGSPUVNZLO-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.8511
PSA	81.3
MR	98.7258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.04384
PM7_Total_Energy_ev	-4745.57656
PM7_Electronic_Energy_ev	-34180.15742
PM7_Dipole_Debye	3.28126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.755
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	359.09
PM7_COSMO_Volue_cubic_ang	411.7
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	9.755
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-5.511
PM7_Electronigativity_ev	5.511
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	3.5781245287464656
OPENEYE_Name	2-[3-[(4-bromo-2-fluoro-phenyl)methyl]-7-chloro-2,4-dioxo-quinazolin-1-yl]acetic acid
SMILES	c1cc(cc2c1c(=O)n(c(=O)n2CC(=O)O)Cc3ccc(cc3F)Br)Cl
Canonical_SMILES	Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl
InChI	1/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)/f/h23H
InChI_3D	1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
AuxInfo	1/1/N:2,4,3,1,6,5,16,17,8,12,11,7,10,9,15,13,14,26,25,24,18,19,22,23,20,21/E:(23,24)/F:2,4,3,1,6,5,16,17,8,12,11,7,10,9,15,13,14,26,25,24,18,19,23,22,20,21/rA:37nCCCCCCCCCCCCCCCCCNNOOOOFClBrHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;s7;;;s8;s15;s9s14s17;s13s14s16;d13;d14;d15;s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s23;/rC:.8679,-.4977,0;6.0714,-.4954,0;;6.9419,-.998,0;.8679,1.5135,0;6.0743,-2.5005,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;5.2038,-1.9979,0;0,1.0056,0;6.9478,-2.0032,0;2.6038,-.4989,0;3.4735,1.0079,0;2.5958,3.5123,0;4.3408,-.4978,0;2.5985,2.5123,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;3.4604,4.0146,0;1.7284,4.0099,0;4.337,-2.4965,0;-.8675,1.5031,0;7.8137,-2.5032,0;.8677,-.9977,0;6.0707,.0046,0;-.4326,-.2506,0;7.3742,-.7468,0;.8679,2.0135,0;6.0728,-3.0005,0;4.0908,-.9308,0;4.5908,-.0648,0;3.0985,2.5137,0;2.0985,2.5109,0;1.727,4.5099,0;
Duplicates	DB02132
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02132.sdf