CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196747_p7_t0 (2539572)

Formula C₁₈H₂₀Br₂N₃O₄

MW 502.18

InChIKey MHYWWHOUWZPABQ-CSAHYFLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.77

logP 2.4378

PSA 115.1

MR 108.865

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.52645

PM7_Total_Energy_ev -4657.67944

PM7_Electronic_Energy_ev -38956.32039

PM7_Dipole_Debye 12.33902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.937

PM7_LUMO_Energy_ev -5.131

PM7_COSMO_Area_square_ang 369.65

PM7_COSMO_Volue_cubic_ang 471.83

PM7_Electron_Affinity_ev 5.131

PM7_Ionization_Energy_ev 11.937

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -8.534

PM7_Electronigativity_ev 8.534

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 10.70072818101675

OPENEYE_Name 2-[3,5-dibromo-4-(3-ureidopropoxy)phenyl]ethyl-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]ammonium

SMILES c1c(cc(c(c1Br)OCCCNC(=O)N)Br)CC[NH2+]C=C2C(=O)C=CC2=O

Canonical_SMILES NC(=O)NCCCOc1c(Br)cc(cc1Br)CC[NH2+]/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)/p+1/fC18H20Br2N3O4/h22-23H,21H2/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCNN+NOOOOBrBrHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.7817,-.671,0;-6.2809,.1962,0;-5.1954,-1.0088,0;-6.1132,-1.4169,0;-5.3033,-.0144,0;-4.3287,-1.5075,0;.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;-6.3225,-2.3948,0;-4.5604,.655,0;.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;-7.279,-.7226,0;-6.4837,.6533,0;-4.328,-2.0075,0;-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;-3.714,-.5736,0;2.1805,6.2488,0;-3.2128,-1.4389,0;

Duplicates CHEMBL5196747_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.sdf

Formula	C₁₈H₂₀Br₂N₃O₄
MW	502.18
InChIKey	MHYWWHOUWZPABQ-CSAHYFLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.77
logP	2.4378
PSA	115.1
MR	108.865
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.52645
PM7_Total_Energy_ev	-4657.67944
PM7_Electronic_Energy_ev	-38956.32039
PM7_Dipole_Debye	12.33902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.937
PM7_LUMO_Energy_ev	-5.131
PM7_COSMO_Area_square_ang	369.65
PM7_COSMO_Volue_cubic_ang	471.83
PM7_Electron_Affinity_ev	5.131
PM7_Ionization_Energy_ev	11.937
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-8.534
PM7_Electronigativity_ev	8.534
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	10.70072818101675
OPENEYE_Name	2-[3,5-dibromo-4-(3-ureidopropoxy)phenyl]ethyl-[(2,5-dioxocyclopent-3-en-1-ylidene)methyl]ammonium
SMILES	c1c(cc(c(c1Br)OCCCNC(=O)N)Br)CC[NH2+]C=C2C(=O)C=CC2=O
Canonical_SMILES	NC(=O)NCCCOc1c(Br)cc(cc1Br)CC[NH2+]/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)/p+1/fC18H20Br2N3O4/h22-23H,21H2/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCNN+NOOOOBrBrHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-6.7817,-.671,0;-6.2809,.1962,0;-5.1954,-1.0088,0;-6.1132,-1.4169,0;-5.3033,-.0144,0;-4.3287,-1.5075,0;.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;-6.3225,-2.3948,0;-4.5604,.655,0;.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;-7.279,-.7226,0;-6.4837,.6533,0;-4.328,-2.0075,0;-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;-3.714,-.5736,0;2.1805,6.2488,0;-3.2128,-1.4389,0;
Duplicates	CHEMBL5196747_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196747_p7_t0.sdf