CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199627 (2542606)

Formula C₂₄H₁₉Cl₂NO₇

MW 504.32

InChIKey WUNADZNBJXKIKI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.45

logP 4.6621

PSA 127.53

MR 129.7

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.55034

PM7_Total_Energy_ev -5990.75952

PM7_Electronic_Energy_ev -51811.91167

PM7_Dipole_Debye 6.37635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 435.29

PM7_COSMO_Volue_cubic_ang 549.64

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 3.1532248628884827

OPENEYE_Name (2,6-dichlorophenyl) (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1cc(c(c(c1)Cl)OC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O)Cl

Canonical_SMILES O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1c(Cl)cccc1Cl

InChI 1/C24H19Cl2NO7/c25-15-2-1-3-16(26)23(15)34-24(33)18-8-13-9-21(31)22(32)10-14(13)17(27(18)11-28)6-12-4-5-19(29)20(30)7-12/h1-5,7,9-11,17-18,29-32H,6,8H2

InChI_3D 1S/C24H19Cl2NO7/c25-15-2-1-3-16(26)23(15)34-24(33)18-8-13-9-21(31)22(32)10-14(13)17(27(18)11-28)6-12-4-5-19(29)20(30)7-12/h1-5,7,9-11,17-18,29-32H,6,8H2/t17-,18-/m0/s1

AuxInfo 1/0/N:1,4,5,2,3,24,8,21,6,7,19,11,9,10,17,18,22,23,12,15,13,14,16,20,33,34,25,26,28,31,29,30,27,32/E:(2,3)(15,16)(25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;d7s9;s2d8;s3;s6;s7d13;s8d12;;s4d16;d5s16;;;s9;s10;s20s21;s11s22;s19s22s23;d19;d20;s12;s13;s14;s15;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:6.0719,-4.6621,0;-.1369,3.4517,0;-.7817,4.2161,0;6.7149,-3.8961,0;5.0825,-4.4844,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;5.3891,-2.7767,0;6.3785,-2.9544,0;4.7361,-3.5409,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;7.0248,-2.1913,0;3.7518,-3.3641,0;6.2421,-5.1322,0;-.308,2.9819,0;-1.274,4.1287,0;7.207,-3.9845,0;4.7611,-4.8674,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5199627

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.sdf

Formula	C₂₄H₁₉Cl₂NO₇
MW	504.32
InChIKey	WUNADZNBJXKIKI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.45
logP	4.6621
PSA	127.53
MR	129.7
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.55034
PM7_Total_Energy_ev	-5990.75952
PM7_Electronic_Energy_ev	-51811.91167
PM7_Dipole_Debye	6.37635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	435.29
PM7_COSMO_Volue_cubic_ang	549.64
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	3.1532248628884827
OPENEYE_Name	(2,6-dichlorophenyl) (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1cc(c(c(c1)Cl)OC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O)Cl
Canonical_SMILES	O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1c(Cl)cccc1Cl
InChI	1/C24H19Cl2NO7/c25-15-2-1-3-16(26)23(15)34-24(33)18-8-13-9-21(31)22(32)10-14(13)17(27(18)11-28)6-12-4-5-19(29)20(30)7-12/h1-5,7,9-11,17-18,29-32H,6,8H2
InChI_3D	1S/C24H19Cl2NO7/c25-15-2-1-3-16(26)23(15)34-24(33)18-8-13-9-21(31)22(32)10-14(13)17(27(18)11-28)6-12-4-5-19(29)20(30)7-12/h1-5,7,9-11,17-18,29-32H,6,8H2/t17-,18-/m0/s1
AuxInfo	1/0/N:1,4,5,2,3,24,8,21,6,7,19,11,9,10,17,18,22,23,12,15,13,14,16,20,33,34,25,26,28,31,29,30,27,32/E:(2,3)(15,16)(25,26)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;d6;d7s9;s2d8;s3;s6;s7d13;s8d12;;s4d16;d5s16;;;s9;s10;s20s21;s11s22;s19s22s23;d19;d20;s12;s13;s14;s15;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:6.0719,-4.6621,0;-.1369,3.4517,0;-.7817,4.2161,0;6.7149,-3.8961,0;5.0825,-4.4844,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;5.3891,-2.7767,0;6.3785,-2.9544,0;4.7361,-3.5409,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;7.0248,-2.1913,0;3.7518,-3.3641,0;6.2421,-5.1322,0;-.308,2.9819,0;-1.274,4.1287,0;7.207,-3.9845,0;4.7611,-4.8674,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5199627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199627.sdf