CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14720_p0 (11987)

Formula C₂₄H₂₈Br₂N₂O₄

MW 568.3

InChIKey DQTRREPKGJIABH-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.58

logP 6.2353

PSA 67.87

MR 133.444

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.32434

PM7_Total_Energy_ev -5324.11956

PM7_Electronic_Energy_ev -50271.05933

PM7_Dipole_Debye 7.42169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.742

PM7_COSMO_Area_square_ang 443.97

PM7_COSMO_Volue_cubic_ang 578.09

PM7_Electron_Affinity_ev 0.742

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.8313469696969698

OPENEYE_Name [4-[[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]-2-methoxy-phenyl] acetate

SMILES c1cc(c(cc1C(=O)Nc2c(cc(cc2Br)Br)CN(C3CCCCC3)C)OC)OC(=O)C

Canonical_SMILES COc1cc(ccc1OC(=O)C)C(=O)Nc1c(Br)cc(cc1CN(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)/f/h27H

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)

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:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5338,5.2633,0;5.5488,5.0905,0;7.1804,4.5004,0;5.2069,4.1452,0;6.8385,3.5551,0;5.85,3.3727,0;-2.6054,3.4976,0;3.4685,2.9976,0;.866,3.5104,0;4.3346,1.4976,0;2.5995,.495,0;4.3345,2.4976,0;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;6.9661,5.5145,0;6.3623,5.7329,0;5.5488,5.5905,0;5.0563,5.1768,0;7.6141,4.2516,0;7.5003,4.8846,0;4.7739,4.3952,0;4.8848,3.7628,0;6.8415,3.0551,0;7.3312,3.4702,0;6.0229,2.9035,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;3.2185,2.5646,0;3.7185,3.4306,0;3.0355,3.2476,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8346,1.4977,0;3.8346,1.4976,0;2.6003,.995,0;

Duplicates DB14720_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.sdf

Formula	C₂₄H₂₈Br₂N₂O₄
MW	568.3
InChIKey	DQTRREPKGJIABH-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.58
logP	6.2353
PSA	67.87
MR	133.444
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.32434
PM7_Total_Energy_ev	-5324.11956
PM7_Electronic_Energy_ev	-50271.05933
PM7_Dipole_Debye	7.42169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.742
PM7_COSMO_Area_square_ang	443.97
PM7_COSMO_Volue_cubic_ang	578.09
PM7_Electron_Affinity_ev	0.742
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.8313469696969698
OPENEYE_Name	[4-[[2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]-2-methoxy-phenyl] acetate
SMILES	c1cc(c(cc1C(=O)Nc2c(cc(cc2Br)Br)CN(C3CCCCC3)C)OC)OC(=O)C
Canonical_SMILES	COc1cc(ccc1OC(=O)C)C(=O)Nc1c(Br)cc(cc1CN(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)/f/h27H
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)
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:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.5338,5.2633,0;5.5488,5.0905,0;7.1804,4.5004,0;5.2069,4.1452,0;6.8385,3.5551,0;5.85,3.3727,0;-2.6054,3.4976,0;3.4685,2.9976,0;.866,3.5104,0;4.3346,1.4976,0;2.5995,.495,0;4.3345,2.4976,0;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;6.9661,5.5145,0;6.3623,5.7329,0;5.5488,5.5905,0;5.0563,5.1768,0;7.6141,4.2516,0;7.5003,4.8846,0;4.7739,4.3952,0;4.8848,3.7628,0;6.8415,3.0551,0;7.3312,3.4702,0;6.0229,2.9035,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-3.0392,3.7463,0;3.2185,2.5646,0;3.7185,3.4306,0;3.0355,3.2476,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;4.8346,1.4977,0;3.8346,1.4976,0;2.6003,.995,0;
Duplicates	DB14720_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14720_p0.sdf