CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102474_p0 (2619)

Formula C₁₈H₂₄Cl₂N₂O

MW 355.31

InChIKey KWSRPMWFUYDWFC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.3879

PSA 32.34

MR 99.8897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.30264

PM7_Total_Energy_ev -3737.15335

PM7_Electronic_Energy_ev -31140.09188

PM7_Dipole_Debye 3.08428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 335.34

PM7_COSMO_Volue_cubic_ang 433.27

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 2.781537288539433

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S},2~{R})-2-pyrrolidin-1-ylcyclohexyl]acetamide

SMILES c1cc(c(cc1CC(=O)NC2CCCCC2N3CCCC3)Cl)Cl

Canonical_SMILES O=C(Cc1ccc(c(c1)Cl)Cl)N[C@H]1CCCC[C@H]1N1CCCC1

InChI 1/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/f/h21H

InChI_3D 1S/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/t16-,17+/m0/s1

AuxInfo 1/1/N:9,8,10,11,13,12,1,2,14,15,3,18,4,5,6,17,16,7,22,23,20,19,21/E:(3,4)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;s9;s10;s11;s12;s13s16;s4s7;s14s15s16;s7s17;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:5.8259,3.3677,0;6.6949,2.8728,0;4.9629,1.8624,0;4.9599,2.8676,0;6.6979,1.8676,0;5.8319,1.3573,0;3.2263,3.8649,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0931,3.3663,0;.5008,1.5426,0;2.3611,3.3636,0;3.2248,4.8649,0;7.5669,1.3727,0;5.8349,.3573,0;5.8244,3.8677,0;7.1268,3.1247,0;4.5299,1.6124,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9905,3.2056,0;1.1635,4.6211,0;3.8438,2.9329,0;4.3424,3.7997,0;2.3618,2.8636,0;

Duplicates CHEMBL102474_p0;CHEMBL321329_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.sdf

Formula	C₁₈H₂₄Cl₂N₂O
MW	355.31
InChIKey	KWSRPMWFUYDWFC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.3879
PSA	32.34
MR	99.8897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.30264
PM7_Total_Energy_ev	-3737.15335
PM7_Electronic_Energy_ev	-31140.09188
PM7_Dipole_Debye	3.08428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	335.34
PM7_COSMO_Volue_cubic_ang	433.27
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	2.781537288539433
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S},2~{R})-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILES	c1cc(c(cc1CC(=O)NC2CCCCC2N3CCCC3)Cl)Cl
Canonical_SMILES	O=C(Cc1ccc(c(c1)Cl)Cl)N[C@H]1CCCC[C@H]1N1CCCC1
InChI	1/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/f/h21H
InChI_3D	1S/C18H24Cl2N2O/c19-14-8-7-13(11-15(14)20)12-18(23)21-16-5-1-2-6-17(16)22-9-3-4-10-22/h7-8,11,16-17H,1-6,9-10,12H2,(H,21,23)/t16-,17+/m0/s1
AuxInfo	1/1/N:9,8,10,11,13,12,1,2,14,15,3,18,4,5,6,17,16,7,22,23,20,19,21/E:(3,4)(9,10)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCNNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s10;s8;s9;s10;s11;s12;s13s16;s4s7;s14s15s16;s7s17;d7;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:5.8259,3.3677,0;6.6949,2.8728,0;4.9629,1.8624,0;4.9599,2.8676,0;6.6979,1.8676,0;5.8319,1.3573,0;3.2263,3.8649,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0931,3.3663,0;.5008,1.5426,0;2.3611,3.3636,0;3.2248,4.8649,0;7.5669,1.3727,0;5.8349,.3573,0;5.8244,3.8677,0;7.1268,3.1247,0;4.5299,1.6124,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9905,3.2056,0;1.1635,4.6211,0;3.8438,2.9329,0;4.3424,3.7997,0;2.3618,2.8636,0;
Duplicates	CHEMBL102474_p0;CHEMBL321329_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p0.sdf