CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188721 (2530719)

Formula C₁₈H₂₀Cl₂N₂O

MW 351.27

InChIKey QSHXFALJUURBOK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.832

PSA 44.89

MR 95.9729

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.21413

PM7_Total_Energy_ev -3682.97882

PM7_Electronic_Energy_ev -27299.68584

PM7_Dipole_Debye 1.69714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 362.48

PM7_COSMO_Volue_cubic_ang 407.42

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.8769411221426924

OPENEYE_Name ~{N}-cycloheptyl-4-(2,4-dichlorophenyl)-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCC3)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCCCCC1

InChI 1/C18H20Cl2N2O/c19-13-7-8-15(16(20)10-13)12-9-17(21-11-12)18(23)22-14-5-3-1-2-4-6-14/h7-11,14,21H,1-6H2,(H,22,23)/f/h22H

InChI_3D 1S/C18H20Cl2N2O/c19-13-7-8-15(16(20)10-13)12-9-17(21-11-12)18(23)22-14-5-3-1-2-4-6-14/h7-11,14,21H,1-6H2,(H,22,23)

AuxInfo 1/1/N:12,13,14,15,16,17,2,1,3,4,5,7,8,18,6,9,10,11,22,23,19,20,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s15;s16s17;s5s10;s11s18;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-5.9034,.8305,0;-5.5498,-.1049,0;-5.3869,1.695,0;-4.5924,-.4169,0;-4.3895,1.8289,0;-3.7526,.1315,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-6.2651,1.1757,0;-6.3203,.5544,0;-6.0451,-.1727,0;-5.5945,-.6029,0;-5.3417,2.1929,0;-5.8623,1.8497,0;-4.8498,-.8456,0;-4.2322,-.7638,0;-3.9714,2.1032,0;-4.5642,2.2974,0;-3.578,-.337,0;-3.2571,.1986,0;-3.408,1.5599,0;.5,2.0426,0;-1.8964,.102,0;

Duplicates CHEMBL5188721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.sdf

Formula	C₁₈H₂₀Cl₂N₂O
MW	351.27
InChIKey	QSHXFALJUURBOK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.832
PSA	44.89
MR	95.9729
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.21413
PM7_Total_Energy_ev	-3682.97882
PM7_Electronic_Energy_ev	-27299.68584
PM7_Dipole_Debye	1.69714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	362.48
PM7_COSMO_Volue_cubic_ang	407.42
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.8769411221426924
OPENEYE_Name	~{N}-cycloheptyl-4-(2,4-dichlorophenyl)-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(cc(c1c2cc([nH]c2)C(=O)NC3CCCCCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1c[nH]c(c1)C(=O)NC1CCCCCC1
InChI	1/C18H20Cl2N2O/c19-13-7-8-15(16(20)10-13)12-9-17(21-11-12)18(23)22-14-5-3-1-2-4-6-14/h7-11,14,21H,1-6H2,(H,22,23)/f/h22H
InChI_3D	1S/C18H20Cl2N2O/c19-13-7-8-15(16(20)10-13)12-9-17(21-11-12)18(23)22-14-5-3-1-2-4-6-14/h7-11,14,21H,1-6H2,(H,22,23)
AuxInfo	1/1/N:12,13,14,15,16,17,2,1,3,4,5,7,8,18,6,9,10,11,22,23,19,20,21/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d5s6;s2d4;s4d6;d3;s10;;s12;s12;s13;s14;s15;s16s17;s5s10;s11s18;d11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:1.1756,-1.7263,0;1.7624,-2.5361,0;;3.1704,-1.522,0;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;2.7577,-2.4386,0;2.5878,-.7029,0;-.3065,.9518,0;-1.2577,1.2604,0;-5.9034,.8305,0;-5.5498,-.1049,0;-5.3869,1.695,0;-4.5924,-.4169,0;-4.3895,1.8289,0;-3.7526,.1315,0;-3.6651,1.1311,0;.5008,1.5426,0;-2.0006,.591,0;-1.466,2.2385,0;3.3409,-3.2509,0;2.9983,.2089,0;.6782,-1.7772,0;1.5572,-2.992,0;-.2944,-.4041,0;3.668,-1.4733,0;1.789,1.1056,0;-6.2651,1.1757,0;-6.3203,.5544,0;-6.0451,-.1727,0;-5.5945,-.6029,0;-5.3417,2.1929,0;-5.8623,1.8497,0;-4.8498,-.8456,0;-4.2322,-.7638,0;-3.9714,2.1032,0;-4.5642,2.2974,0;-3.578,-.337,0;-3.2571,.1986,0;-3.408,1.5599,0;.5,2.0426,0;-1.8964,.102,0;
Duplicates	CHEMBL5188721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188721.sdf