CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14720_p7 (11988)

Formula C₂₄H₂₉Br₂N₂O₄

MW 569.31

InChIKey DQTRREPKGJIABH-KRGBCZAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 4.8182

PSA 69.07

MR 134.702

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.76142

PM7_Total_Energy_ev -5331.20745

PM7_Electronic_Energy_ev -50319.25715

PM7_Dipole_Debye 13.72704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.799

PM7_LUMO_Energy_ev -4.047

PM7_COSMO_Area_square_ang 458.82

PM7_COSMO_Volue_cubic_ang 586.47

PM7_Electron_Affinity_ev 4.047

PM7_Ionization_Energy_ev 11.799

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -7.923

PM7_Electronigativity_ev 7.923

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 8.09777205882353

OPENEYE_Name (~{S})-[2-[(4-acetoxy-3-methoxy-benzoyl)amino]-3,5-dibromo-phenyl]methyl-cyclohexyl-methyl-ammonium

SMILES c1cc(c(cc1C(=O)Nc2c(cc(cc2Br)Br)C[NH+](C3CCCCC3)C)OC)OC(=O)C

Canonical_SMILES COc1cc(ccc1OC(=O)C)C(=O)Nc1c(Br)cc(cc1C[N@@H+](C1CCCCC1)C)Br

InChI 1/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)/p+1/fC24H29Br2N2O4/h27-28H/q+1

InChI_3D 1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)/p+1

AuxInfo 1/1/N:21,22,23,15,16,17,18,19,1,2,4,3,5,24,14,6,7,11,20,12,9,10,8,13,31,32,25,26,28,27,30,29/E:(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s7;s2;s3d9;s4d5;s5d8;s6;;;s15;s15;s16;s17;s18s19;s14;;;s7;s8s13;s20s22s24;d13;d14;s9s14;s10s23;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.2,-.0036,0;4.3346,-1.5075,0;.8675,.4975,0;4.3346,.4976,0;3.4648,-.0063,0;-.8675,1.5027,0;0,2.0104,0;5.2044,-1.0036,0;3.4604,-1.0114,0;1.7328,-.0038,0;-1.7379,3.0001,0;3.039,6.5351,0;2.6962,5.5957,0;4.023,6.7136,0;3.3439,4.8269,0;4.6707,5.9449,0;4.3344,4.9976,0;-2.6054,3.4976,0;5.3345,3.2477,0;.866,3.5104,0;4.3345,2.2476,0;2.5995,.495,0;4.3345,3.2476,0;1.7313,-1.0038,0;-.8734,3.5027,0;-1.735,2.0001,0;0,3.0104,0;6.0719,-1.5011,0;2.5952,-1.5127,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6326,.2471,0;4.3368,-2.0075,0;3.0375,7.0351,0;2.5465,6.6214,0;2.2631,5.8456,0;2.3752,5.2123,0;4.4553,6.9649,0;3.8501,7.1827,0;2.9109,4.5769,0;3.514,4.3568,0;5.1052,5.6974,0;4.9906,6.3292,0;4.8271,4.9128,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;5.3345,2.7477,0;5.3345,3.7477,0;5.8345,3.2477,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8345,2.2477,0;3.8345,2.2476,0;2.6003,.995,0;3.8345,3.2476,0;

Duplicates DB14720_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.sdf

Formula	C₂₄H₂₉Br₂N₂O₄
MW	569.31
InChIKey	DQTRREPKGJIABH-KRGBCZAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	4.8182
PSA	69.07
MR	134.702
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.76142
PM7_Total_Energy_ev	-5331.20745
PM7_Electronic_Energy_ev	-50319.25715
PM7_Dipole_Debye	13.72704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.799
PM7_LUMO_Energy_ev	-4.047
PM7_COSMO_Area_square_ang	458.82
PM7_COSMO_Volue_cubic_ang	586.47
PM7_Electron_Affinity_ev	4.047
PM7_Ionization_Energy_ev	11.799
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-7.923
PM7_Electronigativity_ev	7.923
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	8.09777205882353
OPENEYE_Name	(~{S})-[2-[(4-acetoxy-3-methoxy-benzoyl)amino]-3,5-dibromo-phenyl]methyl-cyclohexyl-methyl-ammonium
SMILES	c1cc(c(cc1C(=O)Nc2c(cc(cc2Br)Br)C[NH+](C3CCCCC3)C)OC)OC(=O)C
Canonical_SMILES	COc1cc(ccc1OC(=O)C)C(=O)Nc1c(Br)cc(cc1C[N@@H+](C1CCCCC1)C)Br
InChI	1/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)/p+1/fC24H29Br2N2O4/h27-28H/q+1
InChI_3D	1S/C24H28Br2N2O4/c1-15(29)32-21-10-9-16(12-22(21)31-3)24(30)27-23-17(11-18(25)13-20(23)26)14-28(2)19-7-5-4-6-8-19/h9-13,19H,4-8,14H2,1-3H3,(H,27,30)/p+1
AuxInfo	1/1/N:21,22,23,15,16,17,18,19,1,2,4,3,5,24,14,6,7,11,20,12,9,10,8,13,31,32,25,26,28,27,30,29/E:(5,6)(7,8)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4;s7;s2;s3d9;s4d5;s5d8;s6;;;s15;s15;s16;s17;s18s19;s14;;;s7;s8s13;s20s22s24;d13;d14;s9s14;s10s23;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,1.5027,0;5.2,-.0036,0;4.3346,-1.5075,0;.8675,.4975,0;4.3346,.4976,0;3.4648,-.0063,0;-.8675,1.5027,0;0,2.0104,0;5.2044,-1.0036,0;3.4604,-1.0114,0;1.7328,-.0038,0;-1.7379,3.0001,0;3.039,6.5351,0;2.6962,5.5957,0;4.023,6.7136,0;3.3439,4.8269,0;4.6707,5.9449,0;4.3344,4.9976,0;-2.6054,3.4976,0;5.3345,3.2477,0;.866,3.5104,0;4.3345,2.2476,0;2.5995,.495,0;4.3345,3.2476,0;1.7313,-1.0038,0;-.8734,3.5027,0;-1.735,2.0001,0;0,3.0104,0;6.0719,-1.5011,0;2.5952,-1.5127,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6326,.2471,0;4.3368,-2.0075,0;3.0375,7.0351,0;2.5465,6.6214,0;2.2631,5.8456,0;2.3752,5.2123,0;4.4553,6.9649,0;3.8501,7.1827,0;2.9109,4.5769,0;3.514,4.3568,0;5.1052,5.6974,0;4.9906,6.3292,0;4.8271,4.9128,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;5.3345,2.7477,0;5.3345,3.7477,0;5.8345,3.2477,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8345,2.2477,0;3.8345,2.2476,0;2.6003,.995,0;3.8345,3.2476,0;
Duplicates	DB14720_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p7.sdf