CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12999_t1 (10764)

Formula C₂₁H₁₂Cl₂N₆O

MW 435.27

InChIKey FZBAOOQVQXATRL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.32668

PSA 92.41

MR 114.18

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.80671

PM7_Total_Energy_ev -4682.8829

PM7_Electronic_Energy_ev -38264.71368

PM7_Dipole_Debye 4.73244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 393.56

PM7_COSMO_Volue_cubic_ang 477

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.6000943829412506

OPENEYE_Name 3-chloro-5-[5-chloro-1-(2~{H}-pyrazolo[3,4-b]pyridin-3-ylmethyl)indazol-4-yl]oxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)Cl)Oc2c3cnn(c3ccc2Cl)Cc4c5cccnc5n[nH]4

Canonical_SMILES N#Cc1cc(cc(c1)Cl)Oc1c(Cl)ccc2c1cnn2Cc1[nH]nc2c1cccn2

InChI 1/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)/f/h27H

InChI_3D 1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)

AuxInfo 1/1/N:2,3,5,4,9,7,6,8,1,10,21,11,18,15,12,13,17,19,14,16,20,30,29,22,23,24,25,26,27,28/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHH/rB:;d2;;d4;;;;s2;;s1d6s7;s3;s10;s4d13;s6d8;s13;s5d16;d7s8;d12;s12;s19;t1;d9s20;d10;s19;d20s25;s14s21s24;s15s16;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s25;/rC:7.5181,8.4053,0;;.868,.5079,0;5.1377,2.0162,0;6.0057,2.5241,0;6.6563,6.902,0;8.3914,6.9034,0;7.5253,5.4001,0;0,-1.0058,0;3.3119,3.8425,0;7.5205,7.4053,0;1.736,0,0;4.2697,3.5312,0;4.2697,2.5241,0;6.6543,5.9019,0;5.1377,4.0278,0;6.0057,3.5299,0;8.3983,5.8983,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;7.5158,9.4053,0;.868,-1.5037,0;2.7199,3.0277,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.3119,2.2131,0;5.1383,5.0278,0;6.871,4.0311,0;9.2647,5.3991,0;-.4337,.2487,0;.868,1.0079,0;5.1377,1.5162,0;6.4394,2.2754,0;6.2231,7.1516,0;8.8235,7.1551,0;7.5242,4.9001,0;-.4327,-1.2564,0;3.1574,4.318,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;

Duplicates DB12999_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.sdf

Formula	C₂₁H₁₂Cl₂N₆O
MW	435.27
InChIKey	FZBAOOQVQXATRL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.32668
PSA	92.41
MR	114.18
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.80671
PM7_Total_Energy_ev	-4682.8829
PM7_Electronic_Energy_ev	-38264.71368
PM7_Dipole_Debye	4.73244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	393.56
PM7_COSMO_Volue_cubic_ang	477
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.6000943829412506
OPENEYE_Name	3-chloro-5-[5-chloro-1-(2~{H}-pyrazolo[3,4-b]pyridin-3-ylmethyl)indazol-4-yl]oxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)Cl)Oc2c3cnn(c3ccc2Cl)Cc4c5cccnc5n[nH]4
Canonical_SMILES	N#Cc1cc(cc(c1)Cl)Oc1c(Cl)ccc2c1cnn2Cc1[nH]nc2c1cccn2
InChI	1/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)/f/h27H
InChI_3D	1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
AuxInfo	1/1/N:2,3,5,4,9,7,6,8,1,10,21,11,18,15,12,13,17,19,14,16,20,30,29,22,23,24,25,26,27,28/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHH/rB:;d2;;d4;;;;s2;;s1d6s7;s3;s10;s4d13;s6d8;s13;s5d16;d7s8;d12;s12;s19;t1;d9s20;d10;s19;d20s25;s14s21s24;s15s16;s17;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s25;/rC:7.5181,8.4053,0;;.868,.5079,0;5.1377,2.0162,0;6.0057,2.5241,0;6.6563,6.902,0;8.3914,6.9034,0;7.5253,5.4001,0;0,-1.0058,0;3.3119,3.8425,0;7.5205,7.4053,0;1.736,0,0;4.2697,3.5312,0;4.2697,2.5241,0;6.6543,5.9019,0;5.1377,4.0278,0;6.0057,3.5299,0;8.3983,5.8983,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,1.262,0;7.5158,9.4053,0;.868,-1.5037,0;2.7199,3.0277,0;3.2858,-.5036,0;2.6938,-1.3184,0;3.3119,2.2131,0;5.1383,5.0278,0;6.871,4.0311,0;9.2647,5.3991,0;-.4337,.2487,0;.868,1.0079,0;5.1377,1.5162,0;6.4394,2.2754,0;6.2231,7.1516,0;8.8235,7.1551,0;7.5242,4.9001,0;-.4327,-1.2564,0;3.1574,4.318,0;2.5273,1.4166,0;3.4784,1.1075,0;3.7858,-.5036,0;
Duplicates	DB12999_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12999_t1.sdf