CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08459_t0 (8065)

Formula C₂₀H₁₂Cl₂N₄O₂

MW 411.25

InChIKey SVMHTBVIPYVDIL-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.50768

PSA 83.82

MR 106.119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.83569

PM7_Total_Energy_ev -4484.47056

PM7_Electronic_Energy_ev -33398.52437

PM7_Dipole_Debye 5.00205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 400.96

PM7_COSMO_Volue_cubic_ang 444.61

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 3.6260000306485227

OPENEYE_Name 3-chloro-5-[2-chloro-5-(1~{H}-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4cccnc4[nH]n3

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccn2

InChI 1/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)/f/h26H

InChI_3D 1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)

AuxInfo 1/1/N:2,3,4,5,10,7,6,9,8,1,20,11,17,13,14,12,16,18,15,19,28,27,21,22,23,24,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHH/rB:;d2;;d4;;;;;s2;s1d6s7;s3;s4d8;s6d9;s8;s5d15;d7s9;s12;d12;s18;t1;d10s19;d18;s19s23;s14s15;s13s20;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s24;/rC:7.8227,-2.8102,0;;.868,.5079,0;4.5964,3.3729,0;5.5796,3.5819,0;7.4613,-1.1155,0;6.1701,-2.2744,0;4.957,1.6758,0;5.8119,-.5768,0;0,-1.0058,0;7.1536,-2.067,0;1.736,0,0;4.2901,2.421,0;6.7955,-.3693,0;5.9403,1.8848,0;6.2565,2.8389,0;5.4942,-1.5304,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;8.4918,-3.5534,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.1074,.5808,0;3.3119,2.2131,0;7.2347,3.0468,0;4.5158,-1.7368,0;-.4337,.2487,0;.868,1.0079,0;4.2613,3.744,0;5.7327,4.0579,0;7.9506,-1.0122,0;6.0162,-2.7502,0;4.8018,1.2005,0;5.479,-.2037,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;

Duplicates DB08459_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.sdf

Formula	C₂₀H₁₂Cl₂N₄O₂
MW	411.25
InChIKey	SVMHTBVIPYVDIL-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.50768
PSA	83.82
MR	106.119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.83569
PM7_Total_Energy_ev	-4484.47056
PM7_Electronic_Energy_ev	-33398.52437
PM7_Dipole_Debye	5.00205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	400.96
PM7_COSMO_Volue_cubic_ang	444.61
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	3.6260000306485227
OPENEYE_Name	3-chloro-5-[2-chloro-5-(1~{H}-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4cccnc4[nH]n3
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccn2
InChI	1/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)/f/h26H
InChI_3D	1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
AuxInfo	1/1/N:2,3,4,5,10,7,6,9,8,1,20,11,17,13,14,12,16,18,15,19,28,27,21,22,23,24,26,25/F:m/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHH/rB:;d2;;d4;;;;;s2;s1d6s7;s3;s4d8;s6d9;s8;s5d15;d7s9;s12;d12;s18;t1;d10s19;d18;s19s23;s14s15;s13s20;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s24;/rC:7.8227,-2.8102,0;;.868,.5079,0;4.5964,3.3729,0;5.5796,3.5819,0;7.4613,-1.1155,0;6.1701,-2.2744,0;4.957,1.6758,0;5.8119,-.5768,0;0,-1.0058,0;7.1536,-2.067,0;1.736,0,0;4.2901,2.421,0;6.7955,-.3693,0;5.9403,1.8848,0;6.2565,2.8389,0;5.4942,-1.5304,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;8.4918,-3.5534,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;7.1074,.5808,0;3.3119,2.2131,0;7.2347,3.0468,0;4.5158,-1.7368,0;-.4337,.2487,0;.868,1.0079,0;4.2613,3.744,0;5.7327,4.0579,0;7.9506,-1.0122,0;6.0162,-2.7502,0;4.8018,1.2005,0;5.479,-.2037,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.4784,1.1075,0;2.8483,-1.7939,0;
Duplicates	DB08459_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t0.sdf