CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01720_t1 (1952)

Formula C₂₂H₁₅BrNO₄

MW 437.27

InChIKey BXCCXBYQMIRBGS-GVIATSGONA-M

Entry_Date 2023-09-01

Net_Charge -1

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 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.48

logP 5.1499

PSA 75.96

MR 110.41

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.97408

PM7_Total_Energy_ev -4495.12877

PM7_Electronic_Energy_ev -34894.80994

PM7_Dipole_Debye 19.10814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.485

PM7_LUMO_Energy_ev 1.463

PM7_COSMO_Area_square_ang 382.4

PM7_COSMO_Volue_cubic_ang 459.9

PM7_Electron_Affinity_ev -1.463

PM7_Ionization_Energy_ev 5.485

PM7_Energy_Gap_ev 6.948

PM7_Global_Hardness_ev 3.474

PM7_Global_Softness_ev 0.28785261945883706

PM7_Chemical_Potential_ev -2.011

PM7_Electronigativity_ev 2.011

PM7_Back_Donation_Energy_ev -0.8685

PM7_Electrophilicity_ev 0.5820554116292458

OPENEYE_Name (2~{Z})-2-benzoylimino-3-[4-(2-bromophenoxy)phenyl]propanoate

SMILES c1ccc(cc1)C(=O)N=C(Cc2ccc(cc2)Oc3ccccc3Br)C(=O)[O-]

Canonical_SMILES OC(=O)/C(=NC(=O)c1ccccc1)/Cc1ccc(cc1)Oc1ccccc1Br

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/h1-13H,14H2,(H,26,27)/p-1/fC22H15BrNO4/q-1

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/h1-13H,14H2,(H,26,27)/b24-19-

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:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOO-OBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;s8d9;d6s7;s11d12;d10;d13s17;s14;s15;s19;s21;s20w21;d20;d22;s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.5838,5.3853,0;-8.4527,5.8803,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,5.0079,0;-2.5952,6.5104,0;-6.7177,5.8854,0;-4.3332,5.5105,0;-3.4657,7.013,0;-8.4557,6.8855,0;-2.5981,5.5104,0;0,2.0104,0;-4.3391,6.5156,0;-6.7207,6.8906,0;-7.5897,7.3957,0;-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;-5.8547,7.3906,0;-7.5927,8.3957,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.5823,4.8853,0;-8.8846,5.6284,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4619,4.5079,0;-2.1618,6.7598,0;-6.2844,5.6361,0;-4.7655,5.2592,0;-3.4642,7.513,0;-8.8902,7.1329,0;-1.4821,5.4434,0;-1.9821,4.5774,0;

Duplicates DB01720_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.sdf

Formula	C₂₂H₁₅BrNO₄
MW	437.27
InChIKey	BXCCXBYQMIRBGS-GVIATSGONA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.48
logP	5.1499
PSA	75.96
MR	110.41
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.97408
PM7_Total_Energy_ev	-4495.12877
PM7_Electronic_Energy_ev	-34894.80994
PM7_Dipole_Debye	19.10814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.485
PM7_LUMO_Energy_ev	1.463
PM7_COSMO_Area_square_ang	382.4
PM7_COSMO_Volue_cubic_ang	459.9
PM7_Electron_Affinity_ev	-1.463
PM7_Ionization_Energy_ev	5.485
PM7_Energy_Gap_ev	6.948
PM7_Global_Hardness_ev	3.474
PM7_Global_Softness_ev	0.28785261945883706
PM7_Chemical_Potential_ev	-2.011
PM7_Electronigativity_ev	2.011
PM7_Back_Donation_Energy_ev	-0.8685
PM7_Electrophilicity_ev	0.5820554116292458
OPENEYE_Name	(2~{Z})-2-benzoylimino-3-[4-(2-bromophenoxy)phenyl]propanoate
SMILES	c1ccc(cc1)C(=O)N=C(Cc2ccc(cc2)Oc3ccccc3Br)C(=O)[O-]
Canonical_SMILES	OC(=O)/C(=NC(=O)c1ccccc1)/Cc1ccc(cc1)Oc1ccccc1Br
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/h1-13H,14H2,(H,26,27)/p-1/fC22H15BrNO4/q-1
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/h1-13H,14H2,(H,26,27)/b24-19-
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:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNOOO-OBrHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s5;s8d9;d6s7;s11d12;d10;d13s17;s14;s15;s19;s21;s20w21;d20;d22;s22;s16s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-7.5838,5.3853,0;-8.4527,5.8803,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4627,5.0079,0;-2.5952,6.5104,0;-6.7177,5.8854,0;-4.3332,5.5105,0;-3.4657,7.013,0;-8.4557,6.8855,0;-2.5981,5.5104,0;0,2.0104,0;-4.3391,6.5156,0;-6.7207,6.8906,0;-7.5897,7.3957,0;-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;-5.8547,7.3906,0;-7.5927,8.3957,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.5823,4.8853,0;-8.8846,5.6284,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4619,4.5079,0;-2.1618,6.7598,0;-6.2844,5.6361,0;-4.7655,5.2592,0;-3.4642,7.513,0;-8.8902,7.1329,0;-1.4821,5.4434,0;-1.9821,4.5774,0;
Duplicates	DB01720_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01720_t1.sdf