CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111960_p7 (13078)

Formula C₁₈H₂₁Cl₂N₄O

MW 380.3

InChIKey HROVNJRYFDSFMK-URKPYNLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 3.7522

PSA 44.43

MR 105.013

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.15874

PM7_Total_Energy_ev -4060.31425

PM7_Electronic_Energy_ev -32735.26863

PM7_Dipole_Debye 8.82203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.099

PM7_LUMO_Energy_ev -4.984

PM7_COSMO_Area_square_ang 377.82

PM7_COSMO_Volue_cubic_ang 438.3

PM7_Electron_Affinity_ev 4.984

PM7_Ionization_Energy_ev 12.099

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -8.5415

PM7_Electronigativity_ev 8.5415

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 10.254001721714687

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

SMILES c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(C)CCOC)n(n2)C)Cl)Cl

Canonical_SMILES COCCN(c1cc(C)[nH+]c2c1n(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/p+1/fC18H21Cl2N4O/h21H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.8677,-2.0037,0;

Duplicates CHEMBL111960_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.sdf

Formula	C₁₈H₂₁Cl₂N₄O
MW	380.3
InChIKey	HROVNJRYFDSFMK-URKPYNLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	3.7522
PSA	44.43
MR	105.013
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.15874
PM7_Total_Energy_ev	-4060.31425
PM7_Electronic_Energy_ev	-32735.26863
PM7_Dipole_Debye	8.82203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.099
PM7_LUMO_Energy_ev	-4.984
PM7_COSMO_Area_square_ang	377.82
PM7_COSMO_Volue_cubic_ang	438.3
PM7_Electron_Affinity_ev	4.984
PM7_Ionization_Energy_ev	12.099
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-8.5415
PM7_Electronigativity_ev	8.5415
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	10.254001721714687
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-(2-methoxyethyl)-~{N},1,5-trimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(C)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	COCCN(c1cc(C)[nH+]c2c1n(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/p+1/fC18H21Cl2N4O/h21H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;.8677,-2.0037,0;
Duplicates	CHEMBL111960_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111960_p7.sdf