CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190975_p0 (2533243)

Formula C₁₆H₁₇Cl₂N₃O

MW 338.24

InChIKey BHQFTJNXXGSGON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.2519

PSA 39.34

MR 97.1792

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.38053

PM7_Total_Energy_ev -3582.04661

PM7_Electronic_Energy_ev -25831.14334

PM7_Dipole_Debye 2.64752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 336.77

PM7_COSMO_Volue_cubic_ang 382.43

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 2.788726533204306

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

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)N3CCN(CC3)C)Cl)Cl

Canonical_SMILES CN1CCN(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

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

AuxInfo 1/0/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)/rA:39nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.2718,-3.327,0;

Duplicates CHEMBL5190975_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.sdf

Formula	C₁₆H₁₇Cl₂N₃O
MW	338.24
InChIKey	BHQFTJNXXGSGON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.2519
PSA	39.34
MR	97.1792
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.38053
PM7_Total_Energy_ev	-3582.04661
PM7_Electronic_Energy_ev	-25831.14334
PM7_Dipole_Debye	2.64752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	336.77
PM7_COSMO_Volue_cubic_ang	382.43
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	2.788726533204306
OPENEYE_Name	[4-(2,4-dichlorophenyl)-1~{H}-pyrrol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)N3CCN(CC3)C)Cl)Cl
Canonical_SMILES	CN1CCN(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
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
AuxInfo	1/0/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)/rA:39nCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHH/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;/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;.8674,2.5126,0;-.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;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;.2718,-3.327,0;
Duplicates	CHEMBL5190975_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190975_p0.sdf