CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13022 (10785)

Formula C₂₁H₁₉Cl₂N₅O₂

MW 444.32

InChIKey GKJCVYLDJWTWQU-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.7639

PSA 88.85

MR 118.081

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.69861

PM7_Total_Energy_ev -4888.06534

PM7_Electronic_Energy_ev -39719.01631

PM7_Dipole_Debye 1.06064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.096

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 426.69

PM7_COSMO_Volue_cubic_ang 494.05

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.096

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 2.918081242069646

OPENEYE_Name 2-[4-[(~{E})-2-[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]vinyl]pyrazol-1-yl]ethanol

SMILES c1cc(cc2c1[nH]nc2C=Cc3cnn(c3)CCO)OC(c4c(cncc4Cl)Cl)C

Canonical_SMILES OCCn1ncc(c1)/C=C/c1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C

InChI 1/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/f/h27H

InChI_3D 1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1

AuxInfo 1/1/N:18,16,2,17,1,19,20,3,4,5,6,7,21,9,12,8,13,14,15,11,10,29,30,22,23,24,25,26,27,28/E:(10,11)(17,18)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s4d7;;s1d8;s2d3;d5s10;s6d10;s8;s9;s15w16;;;s19;s10s18;s5d6;d4;d15;s11s24;s7s19s23;s20;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s27;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2405,-2.733,0;.0081,-4.7527,0;-1.7269,-4.7551,0;3.7022,-3.2337,0;1.736,-.0013,0;4.2899,-2.4227,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;3.9809,-1.4716,0;3.0028,-1.2637,0;-1.8639,-1.5026,0;3.9809,-4.9957,0;3.6717,-5.9467,0;-.8639,-1.5012,0;-.8587,-5.2616,0;5.2452,-3.7334,0;3.2858,.5022,0;2.6938,1.3168,0;4.29,-4.0446,0;3.3626,-6.8977,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.6445,-2.4384,0;.4422,-5.0008,0;-2.1603,-5.0045,0;3.2022,-3.2337,0;4.3155,-1.1001,0;2.6682,-1.6352,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;3.5054,-4.8411,0;4.4564,-5.1502,0;4.1472,-6.1012,0;3.1962,-5.7921,0;-.3639,-1.5005,0;2.8483,1.7923,0;3.6971,-7.2693,0;

Duplicates DB13022

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.sdf

Formula	C₂₁H₁₉Cl₂N₅O₂
MW	444.32
InChIKey	GKJCVYLDJWTWQU-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.7639
PSA	88.85
MR	118.081
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.69861
PM7_Total_Energy_ev	-4888.06534
PM7_Electronic_Energy_ev	-39719.01631
PM7_Dipole_Debye	1.06064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.096
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	426.69
PM7_COSMO_Volue_cubic_ang	494.05
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.096
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	2.918081242069646
OPENEYE_Name	2-[4-[(~{E})-2-[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]vinyl]pyrazol-1-yl]ethanol
SMILES	c1cc(cc2c1[nH]nc2C=Cc3cnn(c3)CCO)OC(c4c(cncc4Cl)Cl)C
Canonical_SMILES	OCCn1ncc(c1)/C=C/c1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C
InChI	1/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/f/h27H
InChI_3D	1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
AuxInfo	1/1/N:18,16,2,17,1,19,20,3,4,5,6,7,21,9,12,8,13,14,15,11,10,29,30,22,23,24,25,26,27,28/E:(10,11)(17,18)(22,23)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s4d7;;s1d8;s2d3;d5s10;s6d10;s8;s9;s15w16;;;s19;s10s18;s5d6;d4;d15;s11s24;s7s19s23;s20;s12s21;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;s27;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2405,-2.733,0;.0081,-4.7527,0;-1.7269,-4.7551,0;3.7022,-3.2337,0;1.736,-.0013,0;4.2899,-2.4227,0;-.8615,-3.2512,0;1.736,1.0058,0;;.0067,-3.7475,0;-1.7283,-3.7499,0;2.6938,-.3126,0;3.9809,-1.4716,0;3.0028,-1.2637,0;-1.8639,-1.5026,0;3.9809,-4.9957,0;3.6717,-5.9467,0;-.8639,-1.5012,0;-.8587,-5.2616,0;5.2452,-3.7334,0;3.2858,.5022,0;2.6938,1.3168,0;4.29,-4.0446,0;3.3626,-6.8977,0;-.8653,-.5012,0;.8713,-3.245,0;-2.5943,-3.2499,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.6445,-2.4384,0;.4422,-5.0008,0;-2.1603,-5.0045,0;3.2022,-3.2337,0;4.3155,-1.1001,0;2.6682,-1.6352,0;-1.8632,-2.0026,0;-1.8646,-1.0026,0;-2.3639,-1.5033,0;3.5054,-4.8411,0;4.4564,-5.1502,0;4.1472,-6.1012,0;3.1962,-5.7921,0;-.3639,-1.5005,0;2.8483,1.7923,0;3.6971,-7.2693,0;
Duplicates	DB13022
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13022.sdf