CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193117_s0_p0 (2535579)

Formula C₂₄H₂₄N₄O₆

MW 464.48

InChIKey DQOWHAKFJLRIJN-PDKSVJLGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 4.5152

PSA 137.15

MR 126.286

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.04213

PM7_Total_Energy_ev -5785.59239

PM7_Electronic_Energy_ev -49115.72351

PM7_Dipole_Debye 0.12472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 459.02

PM7_COSMO_Volue_cubic_ang 531.4

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.7087043685411354

OPENEYE_Name ~{N}-[3-[(2,5-dimethoxyphenyl)methoxy]-4-guanidino-phenyl]-1,3-benzodioxole-5-carboxamide

SMILES c1cc2c(cc1C(=O)Nc3ccc(c(c3)OCc4cc(ccc4OC)OC)NC(=N)N)OCO2

Canonical_SMILES COc1ccc(c(c1)COc1cc(ccc1NC(=N)N)NC(=O)c1ccc2c(c1)OCO2)OC

InChI 1/C24H24N4O6/c1-30-17-5-8-19(31-2)15(9-17)12-32-21-11-16(4-6-18(21)28-24(25)26)27-23(29)14-3-7-20-22(10-14)34-13-33-20/h3-11H,12-13H2,1-2H3,(H,27,29)(H4,25,26,28)/f/h25,27-28H,26H2

InChI_3D 1S/C24H24N4O6/c1-30-17-5-8-19(31-2)15(9-17)12-32-21-11-16(4-6-18(21)28-24(25)26)27-23(29)14-3-7-20-22(10-14)34-13-33-20/h3-11H,12-13H2,1-2H3,(H,27,29)(H4,25,26,28)

AuxInfo 1/1/N:22,23,1,2,5,3,4,6,8,7,9,24,21,10,11,12,16,13,17,14,18,15,19,20,25,26,27,28,29,32,33,34,30,31/E:(25,26)/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1d7;s8;s2d9;s3;s4;s7d14;s5d8;s6d11;s9d13;s10;;;;;s11;w20;s20;s12s19;s13s20;d19;s14s21;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s27;s28;/rC:;-3.4648,-1.0119,0;-4.3324,-1.5094,0;.868,.5079,0;-6.9381,-6.017,0;-6.0691,-6.5222,0;.868,-1.5037,0;-6.0661,-4.517,0;-2.5974,-2.5146,0;0,-1.0058,0;-5.1971,-5.0222,0;-2.5974,-1.5094,0;-4.3324,-2.5146,0;1.736,0,0;1.736,-1.0071,0;-6.9322,-5.0169,0;-5.1942,-6.0274,0;-3.4649,-3.0223,0;-.8653,-1.507,0;-6.0645,-2.5094,0;3.2858,-.5036,0;-8.6643,-5.0117,0;-4.3327,-7.5299,0;-4.331,-4.5223,0;-6.0615,-1.5094,0;-6.932,-3.0068,0;-1.732,-1.0082,0;-5.1999,-3.012,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;-7.7967,-4.5143,0;-4.3297,-6.53,0;-3.465,-4.0223,0;-.4337,.2487,0;-3.4648,-.5119,0;-4.765,-1.2587,0;.868,1.0079,0;-7.3722,-6.265,0;-6.0721,-7.0222,0;.8677,-2.0037,0;-6.0653,-4.017,0;-2.1637,-2.7634,0;3.6573,-.169,0;3.6574,-.8382,0;-8.913,-4.578,0;-8.4156,-5.4455,0;-9.098,-5.2604,0;-4.8327,-7.5284,0;-3.8327,-7.5314,0;-4.3342,-8.0299,0;-4.0811,-4.9553,0;-4.581,-4.0892,0;-6.4937,-1.2581,0;-7.3642,-2.7555,0;-6.9335,-3.5068,0;-1.7328,-.5082,0;-5.2014,-3.512,0;

Duplicates CHEMBL5193117_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.sdf

Formula	C₂₄H₂₄N₄O₆
MW	464.48
InChIKey	DQOWHAKFJLRIJN-PDKSVJLGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	4.5152
PSA	137.15
MR	126.286
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.04213
PM7_Total_Energy_ev	-5785.59239
PM7_Electronic_Energy_ev	-49115.72351
PM7_Dipole_Debye	0.12472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	459.02
PM7_COSMO_Volue_cubic_ang	531.4
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.7087043685411354
OPENEYE_Name	~{N}-[3-[(2,5-dimethoxyphenyl)methoxy]-4-guanidino-phenyl]-1,3-benzodioxole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)Nc3ccc(c(c3)OCc4cc(ccc4OC)OC)NC(=N)N)OCO2
Canonical_SMILES	COc1ccc(c(c1)COc1cc(ccc1NC(=N)N)NC(=O)c1ccc2c(c1)OCO2)OC
InChI	1/C24H24N4O6/c1-30-17-5-8-19(31-2)15(9-17)12-32-21-11-16(4-6-18(21)28-24(25)26)27-23(29)14-3-7-20-22(10-14)34-13-33-20/h3-11H,12-13H2,1-2H3,(H,27,29)(H4,25,26,28)/f/h25,27-28H,26H2
InChI_3D	1S/C24H24N4O6/c1-30-17-5-8-19(31-2)15(9-17)12-32-21-11-16(4-6-18(21)28-24(25)26)27-23(29)14-3-7-20-22(10-14)34-13-33-20/h3-11H,12-13H2,1-2H3,(H,27,29)(H4,25,26,28)
AuxInfo	1/1/N:22,23,1,2,5,3,4,6,8,7,9,24,21,10,11,12,16,13,17,14,18,15,19,20,25,26,27,28,29,32,33,34,30,31/E:(25,26)/F:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;;;;s1d7;s8;s2d9;s3;s4;s7d14;s5d8;s6d11;s9d13;s10;;;;;s11;w20;s20;s12s19;s13s20;d19;s14s21;s15s21;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s26;s27;s28;/rC:;-3.4648,-1.0119,0;-4.3324,-1.5094,0;.868,.5079,0;-6.9381,-6.017,0;-6.0691,-6.5222,0;.868,-1.5037,0;-6.0661,-4.517,0;-2.5974,-2.5146,0;0,-1.0058,0;-5.1971,-5.0222,0;-2.5974,-1.5094,0;-4.3324,-2.5146,0;1.736,0,0;1.736,-1.0071,0;-6.9322,-5.0169,0;-5.1942,-6.0274,0;-3.4649,-3.0223,0;-.8653,-1.507,0;-6.0645,-2.5094,0;3.2858,-.5036,0;-8.6643,-5.0117,0;-4.3327,-7.5299,0;-4.331,-4.5223,0;-6.0615,-1.5094,0;-6.932,-3.0068,0;-1.732,-1.0082,0;-5.1999,-3.012,0;-.8639,-2.507,0;2.6938,.311,0;2.6938,-1.3184,0;-7.7967,-4.5143,0;-4.3297,-6.53,0;-3.465,-4.0223,0;-.4337,.2487,0;-3.4648,-.5119,0;-4.765,-1.2587,0;.868,1.0079,0;-7.3722,-6.265,0;-6.0721,-7.0222,0;.8677,-2.0037,0;-6.0653,-4.017,0;-2.1637,-2.7634,0;3.6573,-.169,0;3.6574,-.8382,0;-8.913,-4.578,0;-8.4156,-5.4455,0;-9.098,-5.2604,0;-4.8327,-7.5284,0;-3.8327,-7.5314,0;-4.3342,-8.0299,0;-4.0811,-4.9553,0;-4.581,-4.0892,0;-6.4937,-1.2581,0;-7.3642,-2.7555,0;-6.9335,-3.5068,0;-1.7328,-.5082,0;-5.2014,-3.512,0;
Duplicates	CHEMBL5193117_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193117_s0_p0.sdf