CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16331 (13005)

Formula C₂₆H₂₄Cl₂N₆O₄

MW 555.42

InChIKey AGBSXNCBIWWLHD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.58

logP 4.7585

PSA 104.37

MR 147.238

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.6489

PM7_Total_Energy_ev -6347.17081

PM7_Electronic_Energy_ev -61783.66974

PM7_Dipole_Debye 8.45153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 492.11

PM7_COSMO_Volue_cubic_ang 615.36

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.7895923607562594

OPENEYE_Name (4~{S})-5-(5-chloro-1-methyl-2-oxo-3-pyridyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-isopropyl-4~{H}-pyrrolo[3,4-d]imidazol-6-one

SMILES c1cc(ccc1C2c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C(=O)N2c5cc(cn(c5=O)C)Cl)Cl

Canonical_SMILES COc1ncc(c(n1)OC)c1nc2c(n1C(C)C)[C@@H](N(C2=O)c1cc(Cl)cn(c1=O)C)c1ccc(cc1)Cl

InChI 1/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3

InChI_3D 1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,1,2,3,4,14,5,15,26,7,8,18,6,17,9,20,10,12,11,19,16,13,37,38,27,28,29,31,30,32,34,33,35,36/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;d9;s6;s6;;;;s9;d14;s14d15;s17;s7s10;;;;;;s21s22;s5d13;s9d12;d11s13;s10s12s26;s15s19s23;s16s17s20;d16;d19;s11s24;s13s25;s8;s18;s1;s2;s3;s4;s5;s14;s15;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-1.7231,1.6235,0;-.8487,3.122,0;-2.5913,2.1301,0;-1.7169,3.6286,0;4.7606,1.658,0;4.2525,.7908,0;-.8562,2.122,0;-2.5926,3.1352,0;.9526,.3046,0;.9572,1.3047,0;4.7493,-.077,0;2.5025,.7996,0;6.2574,.781,0;-2.8393,-.0432,0;-4.3392,.8292,0;;-2.3341,.8198,0;-3.8394,-.0429,0;-2.8339,1.6919,0;.0075,1.618,0;2.5385,3.5165,0;1.2768,2.8777,0;-4.3363,2.5686,0;3.2438,-.9334,0;8.4992,-.106,0;2.2271,2.5663,0;5.7656,1.6574,0;1.9073,-.011,0;5.7493,-.0862,0;1.9156,1.616,0;-3.839,1.701,0;-.5841,.8117,0;-.3134,-.9496,0;-2.3286,2.5549,0;4.2438,-.9398,0;8.0073,.7647,0;-3.4563,3.6392,0;-4.3409,-.9081,0;-1.7247,1.1235,0;-.4142,3.3694,0;-3.0247,1.8808,0;-1.7131,4.1286,0;4.5121,2.0919,0;-2.5907,-.477,0;-4.8392,.8293,0;.2129,2.0738,0;2.0634,3.6722,0;3.0136,3.3608,0;2.6942,3.9917,0;1.1211,2.4026,0;1.4325,3.3528,0;.8017,3.0334,0;-3.9025,2.8173,0;-4.7701,2.32,0;-4.5849,3.0024,0;3.247,-.4334,0;3.2406,-1.4334,0;2.7438,-.9302,0;8.0639,-.3519,0;8.9346,.14,0;8.7452,-.5413,0;2.7022,2.4105,0;

Duplicates DB16331

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.sdf

Formula	C₂₆H₂₄Cl₂N₆O₄
MW	555.42
InChIKey	AGBSXNCBIWWLHD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.58
logP	4.7585
PSA	104.37
MR	147.238
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.6489
PM7_Total_Energy_ev	-6347.17081
PM7_Electronic_Energy_ev	-61783.66974
PM7_Dipole_Debye	8.45153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	492.11
PM7_COSMO_Volue_cubic_ang	615.36
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.7895923607562594
OPENEYE_Name	(4~{S})-5-(5-chloro-1-methyl-2-oxo-3-pyridyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-isopropyl-4~{H}-pyrrolo[3,4-d]imidazol-6-one
SMILES	c1cc(ccc1C2c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C(=O)N2c5cc(cn(c5=O)C)Cl)Cl
Canonical_SMILES	COc1ncc(c(n1)OC)c1nc2c(n1C(C)C)[C@@H](N(C2=O)c1cc(Cl)cn(c1=O)C)c1ccc(cc1)Cl
InChI	1/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3
InChI_3D	1S/C26H24Cl2N6O4/c1-13(2)33-21-19(30-22(33)17-11-29-26(38-5)31-23(17)37-4)25(36)34(18-10-16(28)12-32(3)24(18)35)20(21)14-6-8-15(27)9-7-14/h6-13,20H,1-5H3/t20-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,1,2,3,4,14,5,15,26,7,8,18,6,17,9,20,10,12,11,19,16,13,37,38,27,28,29,31,30,32,34,33,35,36/E:(1,2)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;d9;s6;s6;;;;s9;d14;s14d15;s17;s7s10;;;;;;s21s22;s5d13;s9d12;d11s13;s10s12s26;s15s19s23;s16s17s20;d16;d19;s11s24;s13s25;s8;s18;s1;s2;s3;s4;s5;s14;s15;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:-1.7231,1.6235,0;-.8487,3.122,0;-2.5913,2.1301,0;-1.7169,3.6286,0;4.7606,1.658,0;4.2525,.7908,0;-.8562,2.122,0;-2.5926,3.1352,0;.9526,.3046,0;.9572,1.3047,0;4.7493,-.077,0;2.5025,.7996,0;6.2574,.781,0;-2.8393,-.0432,0;-4.3392,.8292,0;;-2.3341,.8198,0;-3.8394,-.0429,0;-2.8339,1.6919,0;.0075,1.618,0;2.5385,3.5165,0;1.2768,2.8777,0;-4.3363,2.5686,0;3.2438,-.9334,0;8.4992,-.106,0;2.2271,2.5663,0;5.7656,1.6574,0;1.9073,-.011,0;5.7493,-.0862,0;1.9156,1.616,0;-3.839,1.701,0;-.5841,.8117,0;-.3134,-.9496,0;-2.3286,2.5549,0;4.2438,-.9398,0;8.0073,.7647,0;-3.4563,3.6392,0;-4.3409,-.9081,0;-1.7247,1.1235,0;-.4142,3.3694,0;-3.0247,1.8808,0;-1.7131,4.1286,0;4.5121,2.0919,0;-2.5907,-.477,0;-4.8392,.8293,0;.2129,2.0738,0;2.0634,3.6722,0;3.0136,3.3608,0;2.6942,3.9917,0;1.1211,2.4026,0;1.4325,3.3528,0;.8017,3.0334,0;-3.9025,2.8173,0;-4.7701,2.32,0;-4.5849,3.0024,0;3.247,-.4334,0;3.2406,-1.4334,0;2.7438,-.9302,0;8.0639,-.3519,0;8.9346,.14,0;8.7452,-.5413,0;2.7022,2.4105,0;
Duplicates	DB16331
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16331.sdf