CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112290_p7 (13458)

Formula C₁₉H₂₃Cl₂N₄O

MW 394.32

InChIKey YFMXMTCCQRITRO-HDKRZLQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

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 4.89

logP 4.1423

PSA 44.43

MR 109.82

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.74352

PM7_Total_Energy_ev -4210.0624

PM7_Electronic_Energy_ev -34864.11749

PM7_Dipole_Debye 8.11752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.135

PM7_LUMO_Energy_ev -5.081

PM7_COSMO_Area_square_ang 396.23

PM7_COSMO_Volue_cubic_ang 459.72

PM7_Electron_Affinity_ev 5.081

PM7_Ionization_Energy_ev 12.135

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -8.608

PM7_Electronigativity_ev 8.608

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 10.504347037142047

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

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

Canonical_SMILES COCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC

InChI 1/C19H22Cl2N4O/c1-5-25(8-9-26-4)16-10-12(2)22-18-17(23-24(3)19(16)18)14-7-6-13(20)11-15(14)21/h6-7,10-11H,5,8-9H2,1-4H3/p+1/fC19H23Cl2N4O/h22H/q+1

InChI_3D 1S/C19H22Cl2N4O/c1-5-25(8-9-26-4)16-10-12(2)22-18-17(23-24(3)19(16)18)14-7-6-13(20)11-15(14)21/h6-7,10-11H,5,8-9H2,1-4H3/p+1

AuxInfo 1/1/N:14,13,15,16,17,2,1,18,19,3,4,12,9,5,10,8,11,6,7,25,26,20,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;;s18;s6d12;d11;s7s15s21;s8s17s18;s16s19;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/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;1.234,3.6239,0;3.0028,1.262,0;-2.5961,4.2579,0;1.734,2.7579,0;.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;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;

Duplicates CHEMBL112290_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.sdf

Formula	C₁₉H₂₃Cl₂N₄O
MW	394.32
InChIKey	YFMXMTCCQRITRO-HDKRZLQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
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	4.89
logP	4.1423
PSA	44.43
MR	109.82
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.74352
PM7_Total_Energy_ev	-4210.0624
PM7_Electronic_Energy_ev	-34864.11749
PM7_Dipole_Debye	8.11752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.135
PM7_LUMO_Energy_ev	-5.081
PM7_COSMO_Area_square_ang	396.23
PM7_COSMO_Volue_cubic_ang	459.72
PM7_Electron_Affinity_ev	5.081
PM7_Ionization_Energy_ev	12.135
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-8.608
PM7_Electronigativity_ev	8.608
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	10.504347037142047
OPENEYE_Name	3-(2,4-dichlorophenyl)-~{N}-ethyl-~{N}-(2-methoxyethyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)N(CC)CCOC)n(n2)C)Cl)Cl
Canonical_SMILES	COCCN(c1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl)CC
InChI	1/C19H22Cl2N4O/c1-5-25(8-9-26-4)16-10-12(2)22-18-17(23-24(3)19(16)18)14-7-6-13(20)11-15(14)21/h6-7,10-11H,5,8-9H2,1-4H3/p+1/fC19H23Cl2N4O/h22H/q+1
InChI_3D	1S/C19H22Cl2N4O/c1-5-25(8-9-26-4)16-10-12(2)22-18-17(23-24(3)19(16)18)14-7-6-13(20)11-15(14)21/h6-7,10-11H,5,8-9H2,1-4H3/p+1
AuxInfo	1/1/N:14,13,15,16,17,2,1,18,19,3,4,12,9,5,10,8,11,6,7,25,26,20,21,22,23,24/F:m/rA:49cCCCCCCCCCCCCCCCCCCCN+NNNOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;;s14;;s18;s6d12;d11;s7s15s21;s8s17s18;s16s19;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/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;1.234,3.6239,0;3.0028,1.262,0;-2.5961,4.2579,0;1.734,2.7579,0;.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;1.667,3.8739,0;.801,3.3739,0;.984,4.0569,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-2.3461,4.6909,0;-2.8461,3.8249,0;-3.0291,4.5079,0;2.167,3.0079,0;1.984,2.3249,0;-.248,2.3249,0;.252,3.1909,0;-.6141,3.6909,0;-1.1141,2.8249,0;.8677,-2.0037,0;
Duplicates	CHEMBL112290_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112290_p7.sdf