CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112266_p7 (13430)

Formula C₁₈H₂₁Cl₂N₄

MW 364.3

InChIKey NVTBPKIUNYSQKF-IWCPWEODNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.09

logP 4.9546

PSA 43.99

MR 103.833

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.91077

PM7_Total_Energy_ev -3766.30931

PM7_Electronic_Energy_ev -29695.654

PM7_Dipole_Debye 11.09242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.065

PM7_LUMO_Energy_ev -4.548

PM7_COSMO_Area_square_ang 374.54

PM7_COSMO_Volue_cubic_ang 421.53

PM7_Electron_Affinity_ev 4.548

PM7_Ionization_Energy_ev 12.065

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -8.3065

PM7_Electronigativity_ev 8.3065

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 9.178920081149395

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

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

Canonical_SMILES CCCCNc1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl

InChI 1/C18H20Cl2N4/c1-4-5-8-21-15-9-11(2)22-17-16(23-24(3)18(15)17)13-7-6-12(19)10-14(13)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/p+1/fC18H21Cl2N4/h21-22H/q+1

InChI_3D 1S/C18H20Cl2N4/c1-4-5-8-21-15-9-11(2)22-17-16(23-24(3)18(15)17)13-7-6-12(19)10-14(13)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/p+1

AuxInfo 1/1/N:14,13,15,16,17,2,1,18,3,4,12,9,5,10,8,11,6,7,23,24,22,19,20,21/F:m/rA:45nCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;s14;s16;s17;s6d12;d11;s7s15s20;s8s18;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;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;-2.5961,3.5079,0;3.0028,1.262,0;-1.7301,3.0079,0;-.8641,2.5079,0;.002,2.0079,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,1.5079,0;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;-2.3461,3.9409,0;-2.8461,3.0749,0;-3.0291,3.7579,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.9801,2.5749,0;-1.4801,3.4409,0;-.6141,2.9409,0;-1.1141,2.0749,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;.8677,-2.0037,0;

Duplicates CHEMBL112266_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.sdf

Formula	C₁₈H₂₁Cl₂N₄
MW	364.3
InChIKey	NVTBPKIUNYSQKF-IWCPWEODNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.09
logP	4.9546
PSA	43.99
MR	103.833
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.91077
PM7_Total_Energy_ev	-3766.30931
PM7_Electronic_Energy_ev	-29695.654
PM7_Dipole_Debye	11.09242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.065
PM7_LUMO_Energy_ev	-4.548
PM7_COSMO_Area_square_ang	374.54
PM7_COSMO_Volue_cubic_ang	421.53
PM7_Electron_Affinity_ev	4.548
PM7_Ionization_Energy_ev	12.065
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-8.3065
PM7_Electronigativity_ev	8.3065
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	9.178920081149395
OPENEYE_Name	~{N}-butyl-3-(2,4-dichlorophenyl)-1,5-dimethyl-pyrazolo[4,5-b]pyridin-4-ium-7-amine
SMILES	c1cc(cc(c1c2c3c(c(cc([nH+]3)C)NCCCC)n(n2)C)Cl)Cl
Canonical_SMILES	CCCCNc1cc(C)[nH+]c2c1n(C)nc2c1ccc(cc1Cl)Cl
InChI	1/C18H20Cl2N4/c1-4-5-8-21-15-9-11(2)22-17-16(23-24(3)18(15)17)13-7-6-12(19)10-14(13)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/p+1/fC18H21Cl2N4/h21-22H/q+1
InChI_3D	1S/C18H20Cl2N4/c1-4-5-8-21-15-9-11(2)22-17-16(23-24(3)18(15)17)13-7-6-12(19)10-14(13)20/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)/p+1
AuxInfo	1/1/N:14,13,15,16,17,2,1,18,3,4,12,9,5,10,8,11,6,7,23,24,22,19,20,21/F:m/rA:45nCCCCCCCCCCCCCCCCCCN+NNNClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;d3s7;s2d4;s4d5;s5s6;s3;s12;;;s14;s16;s17;s6d12;d11;s7s15s20;s8s18;s9;s10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s22;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;-2.5961,3.5079,0;3.0028,1.262,0;-1.7301,3.0079,0;-.8641,2.5079,0;.002,2.0079,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,.311,0;.868,1.5079,0;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;-2.3461,3.9409,0;-2.8461,3.0749,0;-3.0291,3.7579,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-1.9801,2.5749,0;-1.4801,3.4409,0;-.6141,2.9409,0;-1.1141,2.0749,0;.252,2.4409,0;-.248,1.5749,0;1.301,1.7579,0;.8677,-2.0037,0;
Duplicates	CHEMBL112266_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112266_p7.sdf