CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111959 (13076)

Formula C₁₉H₂₀Cl₂N₂O

MW 363.29

InChIKey BHBUPWTXARSOHV-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

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 5.58

logP 6.0908

PSA 41.13

MR 100.256

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.41138

PM7_Total_Energy_ev -3805.47373

PM7_Electronic_Energy_ev -30446.43577

PM7_Dipole_Debye 2.82887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 348.68

PM7_COSMO_Volue_cubic_ang 424.89

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.7159515004102683

OPENEYE_Name 1-(2,6-dichlorophenyl)-3-[(1-phenylcyclopentyl)methyl]urea

SMILES c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3Cl)Cl

Canonical_SMILES O=C(Nc1c(Cl)cccc1Cl)NCC1(CCCC1)c1ccccc1

InChI 1/C19H20Cl2N2O/c20-15-9-6-10-16(21)17(15)23-18(24)22-13-19(11-4-5-12-19)14-7-2-1-3-8-14/h1-3,6-10H,4-5,11-13H2,(H2,22,23,24)/f/h22-23H

InChI_3D 1S/C19H20Cl2N2O/c20-15-9-6-10-16(21)17(15)23-18(24)22-13-19(11-4-5-12-19)14-7-2-1-3-8-14/h1-3,6-10H,4-5,11-13H2,(H2,22,23,24)

AuxInfo 1/1/N:1,2,3,14,15,4,5,6,7,8,16,17,19,9,11,12,10,13,18,23,24,21,20,22/E:(2,3)(4,5)(7,8)(9,10)(11,12)(15,16)(20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;;s14;s14;s15;s9s16s17;s18;s10s13;s13s19;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0822,6.6016,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0872,6.7023,0;-6.4919,5.6837,0;0,2.0104,0;-4.9075,4.9765,0;-4.4978,5.8944,0;-5.9066,4.8665,0;-3.3238,4.2752,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-1.74,3.5739,0;-4.3181,4.1687,0;-2.7343,3.4674,0;-2.9189,5.1896,0;-3.5033,5.9995,0;-6.3142,3.9533,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3751,7.0068,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8834,7.1589,0;-6.9893,5.6333,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-1.7933,4.0711,0;-1.6868,3.0768,0;-4.5205,3.7115,0;-2.9368,3.0102,0;

Duplicates CHEMBL111959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.sdf

Formula	C₁₉H₂₀Cl₂N₂O
MW	363.29
InChIKey	BHBUPWTXARSOHV-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
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	5.58
logP	6.0908
PSA	41.13
MR	100.256
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.41138
PM7_Total_Energy_ev	-3805.47373
PM7_Electronic_Energy_ev	-30446.43577
PM7_Dipole_Debye	2.82887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	348.68
PM7_COSMO_Volue_cubic_ang	424.89
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.7159515004102683
OPENEYE_Name	1-(2,6-dichlorophenyl)-3-[(1-phenylcyclopentyl)methyl]urea
SMILES	c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3Cl)Cl
Canonical_SMILES	O=C(Nc1c(Cl)cccc1Cl)NCC1(CCCC1)c1ccccc1
InChI	1/C19H20Cl2N2O/c20-15-9-6-10-16(21)17(15)23-18(24)22-13-19(11-4-5-12-19)14-7-2-1-3-8-14/h1-3,6-10H,4-5,11-13H2,(H2,22,23,24)/f/h22-23H
InChI_3D	1S/C19H20Cl2N2O/c20-15-9-6-10-16(21)17(15)23-18(24)22-13-19(11-4-5-12-19)14-7-2-1-3-8-14/h1-3,6-10H,4-5,11-13H2,(H2,22,23,24)
AuxInfo	1/1/N:1,2,3,14,15,4,5,6,7,8,16,17,19,9,11,12,10,13,18,23,24,21,20,22/E:(2,3)(4,5)(7,8)(9,10)(11,12)(15,16)(20,21)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;;s14;s14;s15;s9s16s17;s18;s10s13;s13s19;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.0822,6.6016,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0872,6.7023,0;-6.4919,5.6837,0;0,2.0104,0;-4.9075,4.9765,0;-4.4978,5.8944,0;-5.9066,4.8665,0;-3.3238,4.2752,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-1.74,3.5739,0;-4.3181,4.1687,0;-2.7343,3.4674,0;-2.9189,5.1896,0;-3.5033,5.9995,0;-6.3142,3.9533,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3751,7.0068,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.8834,7.1589,0;-6.9893,5.6333,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-1.7933,4.0711,0;-1.6868,3.0768,0;-4.5205,3.7115,0;-2.9368,3.0102,0;
Duplicates	CHEMBL111959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111959.sdf