CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08154_t1 (7722)

Formula C₂₁H₁₃Cl₂N₃O₂

MW 410.26

InChIKey WHCLIFOVZDANCU-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 6.11268

PSA 70.93

MR 108.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.52452

PM7_Total_Energy_ev -4434.55157

PM7_Electronic_Energy_ev -33264.88889

PM7_Dipole_Debye 2.01963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.436

PM7_COSMO_Area_square_ang 405.32

PM7_COSMO_Volue_cubic_ang 449.88

PM7_Electron_Affinity_ev 1.436

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 3.554269113045844

OPENEYE_Name 3-chloro-5-[2-chloro-5-(2~{H}-indazol-3-ylmethoxy)phenoxy]benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4ccccc4n[nH]3

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1cccc2

InChI 1/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)/f/h26H

InChI_3D 1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)

AuxInfo 1/1/N:2,3,4,5,6,7,9,8,11,10,1,21,12,19,15,16,13,18,14,20,17,28,27,22,24,23,26,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;s2;d2;d3;;d6;;;;;s1d8s9;s4;s5s13;s6d10;s8d11;s10;s7d17;d9s11;d13;s20;t1;s20;d14s23;s16s17;s15s21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:5.9063,-8.0742,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.665,-2.7471,0;.9924,-3.494,0;4.6194,-6.9138,0;6.2688,-6.3752,0;2.9543,-3.9081,0;4.9778,-5.2161,0;5.5973,-7.1231,0;1.736,-.0013,0;1.736,1.0058,0;2.6426,-2.9579,0;4.3062,-5.9641,0;2.2817,-4.655,0;1.2973,-4.4518,0;5.9625,-5.4178,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.2153,-9.0252,0;3.2858,.5022,0;2.6938,1.3168,0;2.5934,-5.6052,0;3.3117,-2.2147,0;.6281,-5.1949,0;6.6305,-4.6737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;1.5112,-2.2713,0;.5036,-3.3886,0;4.2854,-7.2859,0;6.7577,-6.4798,0;3.4435,-4.0113,0;4.8212,-4.7412,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.7858,.5022,0;

Duplicates DB08154_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.sdf

Formula	C₂₁H₁₃Cl₂N₃O₂
MW	410.26
InChIKey	WHCLIFOVZDANCU-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	6.11268
PSA	70.93
MR	108.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.52452
PM7_Total_Energy_ev	-4434.55157
PM7_Electronic_Energy_ev	-33264.88889
PM7_Dipole_Debye	2.01963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.436
PM7_COSMO_Area_square_ang	405.32
PM7_COSMO_Volue_cubic_ang	449.88
PM7_Electron_Affinity_ev	1.436
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	3.554269113045844
OPENEYE_Name	3-chloro-5-[2-chloro-5-(2~{H}-indazol-3-ylmethoxy)phenoxy]benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2cc(ccc2Cl)OCc3c4ccccc4n[nH]3
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1[nH]nc2c1cccc2
InChI	1/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)/f/h26H
InChI_3D	1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
AuxInfo	1/1/N:2,3,4,5,6,7,9,8,11,10,1,21,12,19,15,16,13,18,14,20,17,28,27,22,24,23,26,25/F:m/rA:41nCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHH/rB:;s2;d2;d3;;d6;;;;;s1d8s9;s4;s5s13;s6d10;s8d11;s10;s7d17;d9s11;d13;s20;t1;s20;d14s23;s16s17;s15s21;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s23;/rC:5.9063,-8.0742,0;;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.665,-2.7471,0;.9924,-3.494,0;4.6194,-6.9138,0;6.2688,-6.3752,0;2.9543,-3.9081,0;4.9778,-5.2161,0;5.5973,-7.1231,0;1.736,-.0013,0;1.736,1.0058,0;2.6426,-2.9579,0;4.3062,-5.9641,0;2.2817,-4.655,0;1.2973,-4.4518,0;5.9625,-5.4178,0;2.6938,-.3126,0;3.0028,-1.2637,0;6.2153,-9.0252,0;3.2858,.5022,0;2.6938,1.3168,0;2.5934,-5.6052,0;3.3117,-2.2147,0;.6281,-5.1949,0;6.6305,-4.6737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;1.5112,-2.2713,0;.5036,-3.3886,0;4.2854,-7.2859,0;6.7577,-6.4798,0;3.4435,-4.0113,0;4.8212,-4.7412,0;3.4783,-1.1092,0;2.5272,-1.4182,0;3.7858,.5022,0;
Duplicates	DB08154_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08154_t1.sdf