CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190975_p7 (2533244)

Formula C₁₆H₁₈Cl₂N₃O

MW 339.24

InChIKey BHQFTJNXXGSGON-KKBMSPFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.4661

PSA 40.54

MR 98.1419

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.44454

PM7_Total_Energy_ev -3589.0726

PM7_Electronic_Energy_ev -26311.75434

PM7_Dipole_Debye 22.9901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.46

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 337.98

PM7_COSMO_Volue_cubic_ang 387.61

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 11.46

PM7_Energy_Gap_ev 7.327

PM7_Global_Hardness_ev 3.6635

PM7_Global_Softness_ev 0.2729630135116692

PM7_Chemical_Potential_ev -7.7965

PM7_Electronigativity_ev 7.7965

PM7_Back_Donation_Energy_ev -0.915875

PM7_Electrophilicity_ev 8.296084652654566

OPENEYE_Name [4-(2,4-dichlorophenyl)-1~{H}-pyrrol-2-yl]-(4-methylpiperazin-4-ium-1-yl)methanone

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)N3CC[NH+](CC3)C)Cl)Cl

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)c1[nH]cc(c1)c1ccc(cc1Cl)Cl

InChI 1/C16H17Cl2N3O/c1-20-4-6-21(7-5-20)16(22)15-8-11(10-19-15)13-3-2-12(17)9-14(13)18/h2-3,8-10,19H,4-7H2,1H3/p+1/fC16H18Cl2N3O/h20H/q+1

InChI_3D 1S/C16H17Cl2N3O/c1-20-4-6-21(7-5-20)16(22)15-8-11(10-19-15)13-3-2-12(17)9-14(13)18/h2-3,8-10,19H,4-7H2,1H3/p+1

AuxInfo 1/1/N:16,2,1,14,15,12,13,3,4,5,7,8,6,9,10,11,21,22,17,19,18,20/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;s12;s13;;s5s10;s11s12s13;s14s15s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;/rC:-2.9803,-1.3058,0;-3.9747,-1.1996,0;-.9109,-1.5881,0;-4.1639,-2.9244,0;-1.083,-3.2009,0;-2.5757,-2.226,0;-1.5813,-2.3321,0;-4.5685,-2.0043,0;-3.1654,-3.0399,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.1002,-2.9928,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-5.5624,-1.8937,0;-2.7628,-3.9553,0;-2.6852,-.9022,0;-4.176,-.7419,0;-1.014,-1.0989,0;-4.4608,-3.3267,0;-1.2872,-3.6573,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.2718,-3.327,0;1.1895,1.895,0;

Duplicates CHEMBL5190975_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.sdf

Formula	C₁₆H₁₈Cl₂N₃O
MW	339.24
InChIKey	BHQFTJNXXGSGON-KKBMSPFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.4661
PSA	40.54
MR	98.1419
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.44454
PM7_Total_Energy_ev	-3589.0726
PM7_Electronic_Energy_ev	-26311.75434
PM7_Dipole_Debye	22.9901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.46
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	337.98
PM7_COSMO_Volue_cubic_ang	387.61
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	11.46
PM7_Energy_Gap_ev	7.327
PM7_Global_Hardness_ev	3.6635
PM7_Global_Softness_ev	0.2729630135116692
PM7_Chemical_Potential_ev	-7.7965
PM7_Electronigativity_ev	7.7965
PM7_Back_Donation_Energy_ev	-0.915875
PM7_Electrophilicity_ev	8.296084652654566
OPENEYE_Name	[4-(2,4-dichlorophenyl)-1~{H}-pyrrol-2-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)N3CC[NH+](CC3)C)Cl)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)c1[nH]cc(c1)c1ccc(cc1Cl)Cl
InChI	1/C16H17Cl2N3O/c1-20-4-6-21(7-5-20)16(22)15-8-11(10-19-15)13-3-2-12(17)9-14(13)18/h2-3,8-10,19H,4-7H2,1H3/p+1/fC16H18Cl2N3O/h20H/q+1
InChI_3D	1S/C16H17Cl2N3O/c1-20-4-6-21(7-5-20)16(22)15-8-11(10-19-15)13-3-2-12(17)9-14(13)18/h2-3,8-10,19H,4-7H2,1H3/p+1
AuxInfo	1/1/N:16,2,1,14,15,12,13,3,4,5,7,8,6,9,10,11,21,22,17,19,18,20/E:(4,5)(6,7)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;;s12;s13;;s5s10;s11s12s13;s14s15s16;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;/rC:-2.9803,-1.3058,0;-3.9747,-1.1996,0;-.9109,-1.5881,0;-4.1639,-2.9244,0;-1.083,-3.2009,0;-2.5757,-2.226,0;-1.5813,-2.3321,0;-4.5685,-2.0043,0;-3.1654,-3.0399,0;.0014,-1.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;-.1002,-2.9928,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-5.5624,-1.8937,0;-2.7628,-3.9553,0;-2.6852,-.9022,0;-4.176,-.7419,0;-1.014,-1.0989,0;-4.4608,-3.3267,0;-1.2872,-3.6573,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.2718,-3.327,0;1.1895,1.895,0;
Duplicates	CHEMBL5190975_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p7.sdf