CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08459_t1 (8066)

Formula C₂₀H₁₂Cl₂N₄O₂

MW 411.25

InChIKey SVMHTBVIPYVDIL-LNNLXFCONA-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 89.20114

PM7_Total_Energy_ev -4483.98519

PM7_Electronic_Energy_ev -33375.44456

PM7_Dipole_Debye 2.36922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -1.5

PM7_COSMO_Area_square_ang 401.95

PM7_COSMO_Volue_cubic_ang 445.18

PM7_Electron_Affinity_ev 1.5

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.757029573982503

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

SMILES C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4cccnc4n[nH]3

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1cccn2

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/h25H

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;d12;s12;s18;t1;d10s19;s18;d19s23;s14s15;s13s20;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;/rC:4.6569,8.4786,0;;.868,.5079,0;4.957,1.6758,0;5.9403,1.8848,0;5.0159,6.7834,0;3.3649,7.3171,0;4.5964,3.3729,0;3.7281,5.6205,0;0,-1.0058,0;4.3479,7.5275,0;1.736,0,0;4.2901,2.421,0;4.7111,5.8309,0;5.5796,3.5819,0;6.2565,2.8389,0;3.0501,6.3625,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;4.9659,9.4296,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.8858,4.5339,0;3.3119,2.2131,0;7.2347,3.0468,0;2.0722,6.1532,0;-.4337,.2487,0;.868,1.0079,0;4.8018,1.2005,0;6.2737,1.5122,0;5.5049,6.888,0;3.0309,7.6891,0;4.2613,3.744,0;3.5757,5.1443,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;

Duplicates DB08459_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.sdf

Formula	C₂₀H₁₂Cl₂N₄O₂
MW	411.25
InChIKey	SVMHTBVIPYVDIL-LNNLXFCONA-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	89.20114
PM7_Total_Energy_ev	-4483.98519
PM7_Electronic_Energy_ev	-33375.44456
PM7_Dipole_Debye	2.36922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-1.5
PM7_COSMO_Area_square_ang	401.95
PM7_COSMO_Volue_cubic_ang	445.18
PM7_Electron_Affinity_ev	1.5
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.757029573982503
OPENEYE_Name	3-chloro-5-[2-chloro-5-(2~{H}-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4cccnc4n[nH]3
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1cccn2
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/h25H
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;d12;s12;s18;t1;d10s19;s18;d19s23;s14s15;s13s20;s16;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s23;/rC:4.6569,8.4786,0;;.868,.5079,0;4.957,1.6758,0;5.9403,1.8848,0;5.0159,6.7834,0;3.3649,7.3171,0;4.5964,3.3729,0;3.7281,5.6205,0;0,-1.0058,0;4.3479,7.5275,0;1.736,0,0;4.2901,2.421,0;4.7111,5.8309,0;5.5796,3.5819,0;6.2565,2.8389,0;3.0501,6.3625,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;4.9659,9.4296,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.8858,4.5339,0;3.3119,2.2131,0;7.2347,3.0468,0;2.0722,6.1532,0;-.4337,.2487,0;.868,1.0079,0;4.8018,1.2005,0;6.2737,1.5122,0;5.5049,6.888,0;3.0309,7.6891,0;4.2613,3.744,0;3.5757,5.1443,0;-.4327,-1.2564,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;
Duplicates	DB08459_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08459_t1.sdf