CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196747_p0_t0 (2539571)

Formula C₁₈H₁₉Br₂N₃O₄

MW 501.17

InChIKey MHYWWHOUWZPABQ-VDDAFCAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 2.11

logP 3.8549

PSA 110.52

MR 107.608

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.189

PM7_Total_Energy_ev -4651.12018

PM7_Electronic_Energy_ev -35330.27042

PM7_Dipole_Debye 4.85723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 415.33

PM7_COSMO_Volue_cubic_ang 475.37

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.22

PM7_Electronigativity_ev 5.22

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.205694117647059

OPENEYE_Name 3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propylurea

SMILES c1c(cc(c(c1Br)OCCCNC(=O)N)Br)CCNC=C2C(=O)C=CC2=O

Canonical_SMILES NC(=O)NCCCOc1c(Br)cc(cc1Br)CCN/C=C/1C(=O)C=CC1=O

InChI 1/C18H19Br2N3O4/c19-13-8-11(4-6-22-10-12-15(24)2-3-16(12)25)9-14(20)17(13)27-7-1-5-23-18(21)26/h2-3,8-10,22H,1,4-7H2,(H3,21,23,26)/f/h23H,21H2

InChI_3D 1S/C18H19Br2N3O4/c19-13-8-11(4-6-22-10-12-15(24)2-3-16(12)25)9-14(20)17(13)27-7-1-5-23-18(21)26/h2-3,8-10,22H,1,4-7H2,(H3,21,23,26)

AuxInfo 1/1/N:15,7,8,14,17,16,18,1,2,12,3,9,5,6,10,11,4,13,26,27,19,20,21,22,23,24,25/E:(2,3)(8,9)(13,14)(15,16)(19,20)(24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;;s7s9;s8s9;d9;;s3;;s14;s15;s15;s13;s12s16;s13s17;d10;d11;d13;s4s18;s5;s6;s1;s2;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.4129,-3.7124,0;-5.9136,-2.8451,0;-4.3272,-2.5075,0;-4.4327,-3.5064,0;-5.2424,-2.1037,0;-3.4619,-2.0063,0;.8823,6.5027,0;-1.7328,-.0038,0;1.7409,4.0001,0;-2.5981,-.505,0;1.7438,5.0001,0;1.7379,3.0001,0;.8852,7.5027,0;-3.4634,-1.0063,0;1.7468,6.0001,0;-3.6905,-4.1766,0;-5.4506,-1.1257,0;.0148,6.0052,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.6168,-4.1689,0;-6.4107,-2.7921,0;-3.0286,-2.2556,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.2409,3.9987,0;1.2409,4.0016,0;-2.3475,-.9377,0;-2.8487,-.0724,0;1.2438,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.3189,7.7514,0;.4529,7.754,0;-3.8968,-.7569,0;2.1805,6.2488,0;

Duplicates CHEMBL5196747_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.sdf

Formula	C₁₈H₁₉Br₂N₃O₄
MW	501.17
InChIKey	MHYWWHOUWZPABQ-VDDAFCAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	2.11
logP	3.8549
PSA	110.52
MR	107.608
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.189
PM7_Total_Energy_ev	-4651.12018
PM7_Electronic_Energy_ev	-35330.27042
PM7_Dipole_Debye	4.85723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	415.33
PM7_COSMO_Volue_cubic_ang	475.37
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.22
PM7_Electronigativity_ev	5.22
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.205694117647059
OPENEYE_Name	3-[2,6-dibromo-4-[2-[(2,5-dioxocyclopent-3-en-1-ylidene)methylamino]ethyl]phenoxy]propylurea
SMILES	c1c(cc(c(c1Br)OCCCNC(=O)N)Br)CCNC=C2C(=O)C=CC2=O
Canonical_SMILES	NC(=O)NCCCOc1c(Br)cc(cc1Br)CCN/C=C/1C(=O)C=CC1=O
InChI	1/C18H19Br2N3O4/c19-13-8-11(4-6-22-10-12-15(24)2-3-16(12)25)9-14(20)17(13)27-7-1-5-23-18(21)26/h2-3,8-10,22H,1,4-7H2,(H3,21,23,26)/f/h23H,21H2
InChI_3D	1S/C18H19Br2N3O4/c19-13-8-11(4-6-22-10-12-15(24)2-3-16(12)25)9-14(20)17(13)27-7-1-5-23-18(21)26/h2-3,8-10,22H,1,4-7H2,(H3,21,23,26)
AuxInfo	1/1/N:15,7,8,14,17,16,18,1,2,12,3,9,5,6,10,11,4,13,26,27,19,20,21,22,23,24,25/E:(2,3)(8,9)(13,14)(15,16)(19,20)(24,25)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNOOOOBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;d7;;s7s9;s8s9;d9;;s3;;s14;s15;s15;s13;s12s16;s13s17;d10;d11;d13;s4s18;s5;s6;s1;s2;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.4129,-3.7124,0;-5.9136,-2.8451,0;-4.3272,-2.5075,0;-4.4327,-3.5064,0;-5.2424,-2.1037,0;-3.4619,-2.0063,0;.8823,6.5027,0;-1.7328,-.0038,0;1.7409,4.0001,0;-2.5981,-.505,0;1.7438,5.0001,0;1.7379,3.0001,0;.8852,7.5027,0;-3.4634,-1.0063,0;1.7468,6.0001,0;-3.6905,-4.1766,0;-5.4506,-1.1257,0;.0148,6.0052,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-5.6168,-4.1689,0;-6.4107,-2.7921,0;-3.0286,-2.2556,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.2409,3.9987,0;1.2409,4.0016,0;-2.3475,-.9377,0;-2.8487,-.0724,0;1.2438,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.3189,7.7514,0;.4529,7.754,0;-3.8968,-.7569,0;2.1805,6.2488,0;
Duplicates	CHEMBL5196747_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p0_t0.sdf