CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102474_p7 (2620)

Formula C₁₈H₂₅Cl₂N₂O

MW 356.31

InChIKey KWSRPMWFUYDWFC-DFXRDBJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 4.67

logP 4.6021

PSA 33.54

MR 100.852

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.75209

PM7_Total_Energy_ev -3744.68117

PM7_Electronic_Energy_ev -31356.62987

PM7_Dipole_Debye 13.77591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.042

PM7_LUMO_Energy_ev -3.148

PM7_COSMO_Area_square_ang 347.52

PM7_COSMO_Volue_cubic_ang 434.22

PM7_Electron_Affinity_ev 3.148

PM7_Ionization_Energy_ev 12.042

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -7.595

PM7_Electronigativity_ev 7.595

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 6.485723521475152

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

SMILES c1cc(c(cc1CC(=O)NC2CCCCC2[NH+]3CCCC3)Cl)Cl

Canonical_SMILES O=C(Cc1ccc(c(c1)Cl)Cl)N[C@H]1CCCC[C@H]1[NH+]1CCCC1

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)/p+1/fC18H25Cl2N2O/h21-22H/q+1

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)/p+1/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:48cCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:4.445,6.0893,0;5.4205,6.3093,0;4.822,4.3956,0;4.1423,5.1361,0;6.1002,5.5687,0;5.8044,4.6081,0;2.1894,4.7045,0;-1.6015,4.3064,0;-.7582,4.8439,0;;1.0015,0,0;-1.5634,3.307,0;.1322,4.3774,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.1793,3.3734,0;3.1658,4.9203,0;.5008,1.5426,0;1.8881,3.751,0;1.5143,5.4423,0;7.0757,5.7888,0;6.4806,3.8714,0;4.1069,6.4576,0;5.5698,6.7865,0;4.6706,3.919,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9792,2.4453,0;.3685,2.9106,0;3.2737,4.4321,0;3.0579,5.4086,0;2.2256,3.3822,0;.835,1.9145,0;

Duplicates CHEMBL102474_p7;CHEMBL321329_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.sdf

Formula	C₁₈H₂₅Cl₂N₂O
MW	356.31
InChIKey	KWSRPMWFUYDWFC-DFXRDBJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	4.67
logP	4.6021
PSA	33.54
MR	100.852
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.75209
PM7_Total_Energy_ev	-3744.68117
PM7_Electronic_Energy_ev	-31356.62987
PM7_Dipole_Debye	13.77591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.042
PM7_LUMO_Energy_ev	-3.148
PM7_COSMO_Area_square_ang	347.52
PM7_COSMO_Volue_cubic_ang	434.22
PM7_Electron_Affinity_ev	3.148
PM7_Ionization_Energy_ev	12.042
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-7.595
PM7_Electronigativity_ev	7.595
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	6.485723521475152
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S},2~{R})-2-pyrrolidin-1-ium-1-ylcyclohexyl]acetamide
SMILES	c1cc(c(cc1CC(=O)NC2CCCCC2[NH+]3CCCC3)Cl)Cl
Canonical_SMILES	O=C(Cc1ccc(c(c1)Cl)Cl)N[C@H]1CCCC[C@H]1[NH+]1CCCC1
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)/p+1/fC18H25Cl2N2O/h21-22H/q+1
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)/p+1/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:48cCCCCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:4.445,6.0893,0;5.4205,6.3093,0;4.822,4.3956,0;4.1423,5.1361,0;6.1002,5.5687,0;5.8044,4.6081,0;2.1894,4.7045,0;-1.6015,4.3064,0;-.7582,4.8439,0;;1.0015,0,0;-1.5634,3.307,0;.1322,4.3774,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.1793,3.3734,0;3.1658,4.9203,0;.5008,1.5426,0;1.8881,3.751,0;1.5143,5.4423,0;7.0757,5.7888,0;6.4806,3.8714,0;4.1069,6.4576,0;5.5698,6.7865,0;4.6706,3.919,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9792,2.4453,0;.3685,2.9106,0;3.2737,4.4321,0;3.0579,5.4086,0;2.2256,3.3822,0;.835,1.9145,0;
Duplicates	CHEMBL102474_p7;CHEMBL321329_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102474_p7.sdf