CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111960_p0 (13077)

Formula C₁₈H₂₀Cl₂N₄O

MW 379.29

InChIKey HROVNJRYFDSFMK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.3331

PSA 43.18

MR 104.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.03151

PM7_Total_Energy_ev -4052.81212

PM7_Electronic_Energy_ev -32303.94309

PM7_Dipole_Debye 7.14578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.447

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 379.05

PM7_COSMO_Volue_cubic_ang 438.06

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.447

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 2.6803513130792997

OPENEYE_Name 3-(2,4-dichlorophenyl)-~{N}-(2-methoxyethyl)-~{N},1,5-trimethyl-pyrazolo[4,5-b]pyridin-7-amine

SMILES c1cc(cc(c1c2c3c(c(cc(n3)C)N(C)CCOC)n(n2)C)Cl)Cl

Canonical_SMILES COCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)C

InChI 1/C18H20Cl2N4O/c1-11-9-15(23(2)7-8-25-4)18-17(21-11)16(22-24(18)3)13-6-5-12(19)10-14(13)20/h5-6,9-10H,7-8H2,1-4H3

InChI_3D 1S/C18H20Cl2N4O/c1-11-9-15(23(2)7-8-25-4)18-17(21-11)16(22-24(18)3)13-6-5-12(19)10-14(13)20/h5-6,9-10H,7-8H2,1-4H3

AuxInfo 1/0/N:13,15,14,16,2,1,17,18,3,4,12,9,5,10,8,11,6,7,24,25,19,20,22,21,23/rA:45cCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;;s17;s6d12;d11;s7s14s20;s8s15s17;s16s18;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;3.0028,1.262,0;1.734,2.7579,0;-2.5961,4.2579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;1.984,2.3249,0;1.484,3.1909,0;2.167,3.0079,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;

Duplicates CHEMBL111960_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.sdf

Formula	C₁₈H₂₀Cl₂N₄O
MW	379.29
InChIKey	HROVNJRYFDSFMK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.3331
PSA	43.18
MR	104.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.03151
PM7_Total_Energy_ev	-4052.81212
PM7_Electronic_Energy_ev	-32303.94309
PM7_Dipole_Debye	7.14578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.447
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	379.05
PM7_COSMO_Volue_cubic_ang	438.06
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.447
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	2.6803513130792997
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-(2-methoxyethyl)-~{N},1,5-trimethyl-pyrazolo[4,5-b]pyridin-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc(n3)C)N(C)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	COCCN(c1cc(C)nc2c1n(C)nc2c1ccc(cc1Cl)Cl)C
InChI	1/C18H20Cl2N4O/c1-11-9-15(23(2)7-8-25-4)18-17(21-11)16(22-24(18)3)13-6-5-12(19)10-14(13)20/h5-6,9-10H,7-8H2,1-4H3
InChI_3D	1S/C18H20Cl2N4O/c1-11-9-15(23(2)7-8-25-4)18-17(21-11)16(22-24(18)3)13-6-5-12(19)10-14(13)20/h5-6,9-10H,7-8H2,1-4H3
AuxInfo	1/0/N:13,15,14,16,2,1,17,18,3,4,12,9,5,10,8,11,6,7,24,25,19,20,22,21,23/rA:45cCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;;s17;s6d12;d11;s7s14s20;s8s15s17;s16s18;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;/rC:2.3279,-3.0145,0;2.6369,-3.9656,0;;4.2886,-3.4343,0;3.0028,-2.2695,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;3.6138,-4.1793,0;3.9866,-2.4756,0;2.6938,-1.3184,0;0,-1.0058,0;-.8653,-1.507,0;3.0028,1.262,0;1.734,2.7579,0;-2.5961,4.2579,0;.002,2.7579,0;-.8641,3.2579,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,2.2579,0;-1.7301,3.7579,0;3.9186,-5.1317,0;4.6579,-1.7345,0;1.839,-2.9097,0;2.3012,-4.3361,0;-.4337,.2487,0;4.7771,-3.5411,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;1.984,2.3249,0;1.484,3.1909,0;2.167,3.0079,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;
Duplicates	CHEMBL111960_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p0.sdf