CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01720_t0 (1951)

Formula C₂₂H₁₆BrNO₄

MW 438.28

InChIKey WLPJLQNKCJWAFL-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.4878

PSA 75.63

MR 109.845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.76276

PM7_Total_Energy_ev -4506.73843

PM7_Electronic_Energy_ev -34817.47465

PM7_Dipole_Debye 5.85112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 395.98

PM7_COSMO_Volue_cubic_ang 463.6

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.141

PM7_Electronigativity_ev 5.141

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 3.090491230121609

OPENEYE_Name (~{Z})-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid

SMILES c1ccc(cc1)C(=O)NC(=Cc2ccc(cc2)Oc3ccccc3Br)C(=O)O

Canonical_SMILES OC(=O)/C(=C/c1ccc(cc1)Oc1ccccc1Br)/NC(=O)c1ccccc1

InChI 1/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-

AuxInfo 1/1/N:1,2,3,5,4,6,7,13,10,8,9,11,12,19,14,15,16,18,21,17,20,22,28,23,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27)/F:1,2,3,5,4,6,7,13,10,8,9,11,12,19,14,15,16,18,21,17,20,22,28,23,24,26,25,27/E:(2,3)(6,7)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;s8d9;d6s7;s11d12;d10;d13s17;s14;s15;w19;s21;s20s21;d20;d22;s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.2333,4.2605,0;-9.1022,3.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1122,4.6379,0;-3.2447,3.1354,0;-7.3673,3.7604,0;-4.9827,4.1353,0;-4.1152,2.6328,0;-9.1052,2.7603,0;-3.2476,4.1354,0;0,2.0104,0;-4.9887,3.1302,0;-7.3702,2.7552,0;-8.2392,2.2501,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,4.5104,0;0,6.0104,0;-6.5042,2.2552,0;-8.2422,1.2501,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2318,4.7605,0;-9.5342,4.0174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1115,5.1379,0;-2.8113,2.886,0;-6.9339,4.0097,0;-5.415,4.3866,0;-4.1137,2.1328,0;-9.5397,2.5129,0;-1.7321,5.5104,0;-1.299,3.2604,0;.433,6.2604,0;

Duplicates DB01720_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.sdf

Formula	C₂₂H₁₆BrNO₄
MW	438.28
InChIKey	WLPJLQNKCJWAFL-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.4878
PSA	75.63
MR	109.845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.76276
PM7_Total_Energy_ev	-4506.73843
PM7_Electronic_Energy_ev	-34817.47465
PM7_Dipole_Debye	5.85112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	395.98
PM7_COSMO_Volue_cubic_ang	463.6
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.141
PM7_Electronigativity_ev	5.141
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	3.090491230121609
OPENEYE_Name	(~{Z})-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
SMILES	c1ccc(cc1)C(=O)NC(=Cc2ccc(cc2)Oc3ccccc3Br)C(=O)O
Canonical_SMILES	OC(=O)/C(=C/c1ccc(cc1)Oc1ccccc1Br)/NC(=O)c1ccccc1
InChI	1/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
AuxInfo	1/1/N:1,2,3,5,4,6,7,13,10,8,9,11,12,19,14,15,16,18,21,17,20,22,28,23,24,25,26,27/E:(2,3)(6,7)(10,11)(12,13)(26,27)/F:1,2,3,5,4,6,7,13,10,8,9,11,12,19,14,15,16,18,21,17,20,22,28,23,24,26,25,27/E:(2,3)(6,7)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNOOOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;s8d9;d6s7;s11d12;d10;d13s17;s14;s15;w19;s21;s20s21;d20;d22;s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-8.2333,4.2605,0;-9.1022,3.7655,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1122,4.6379,0;-3.2447,3.1354,0;-7.3673,3.7604,0;-4.9827,4.1353,0;-4.1152,2.6328,0;-9.1052,2.7603,0;-3.2476,4.1354,0;0,2.0104,0;-4.9887,3.1302,0;-7.3702,2.7552,0;-8.2392,2.2501,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;0,5.0104,0;-.866,3.5104,0;.866,3.5104,0;.866,4.5104,0;0,6.0104,0;-6.5042,2.2552,0;-8.2422,1.2501,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-8.2318,4.7605,0;-9.5342,4.0174,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1115,5.1379,0;-2.8113,2.886,0;-6.9339,4.0097,0;-5.415,4.3866,0;-4.1137,2.1328,0;-9.5397,2.5129,0;-1.7321,5.5104,0;-1.299,3.2604,0;.433,6.2604,0;
Duplicates	DB01720_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t0.sdf