CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110273_s0_p0 (11107)

Formula C₂₁H₂₄Cl₂N₂O₂

MW 407.34

InChIKey OQERSWUZCFYYAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.4749

PSA 43.78

MR 114.187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.97781

PM7_Total_Energy_ev -4399.71439

PM7_Electronic_Energy_ev -37669.44774

PM7_Dipole_Debye 6.97288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 387.39

PM7_COSMO_Volue_cubic_ang 487.23

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.527

PM7_Electronigativity_ev 4.527

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.4438026472692584

OPENEYE_Name 2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-(2-hydroxyphenyl)-2-pyrrolidin-1-yl-ethyl]-~{N}-methyl-acetamide

SMILES c1ccc(c(c1)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)O

Canonical_SMILES O=C(N([C@@H](c1ccccc1O)CN1CCCC1)C)Cc1ccc(c(c1)Cl)Cl

InChI 1/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3

InChI_3D 1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:18,1,2,14,15,3,5,4,6,16,17,7,19,20,8,9,11,12,21,10,13,26,27,23,22,25,24/E:(4,5)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:3.7491,2.6755,0;4.2529,3.5394,0;2.7491,2.674,0;-3.5062,5.2678,0;3.7515,4.4106,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;2.2477,3.5453,0;2.7464,4.418,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;2.2476,5.2847,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9985,2.2421,0;4.7529,3.538,0;2.4991,2.241,0;-3.2562,5.7009,0;4.0034,4.8426,0;-4.7556,5.704,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;2.4983,5.7174,0;

Duplicates CHEMBL110273_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.sdf

Formula	C₂₁H₂₄Cl₂N₂O₂
MW	407.34
InChIKey	OQERSWUZCFYYAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.4749
PSA	43.78
MR	114.187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.97781
PM7_Total_Energy_ev	-4399.71439
PM7_Electronic_Energy_ev	-37669.44774
PM7_Dipole_Debye	6.97288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	387.39
PM7_COSMO_Volue_cubic_ang	487.23
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.527
PM7_Electronigativity_ev	4.527
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.4438026472692584
OPENEYE_Name	2-(3,4-dichlorophenyl)-~{N}-[(1~{S})-1-(2-hydroxyphenyl)-2-pyrrolidin-1-yl-ethyl]-~{N}-methyl-acetamide
SMILES	c1ccc(c(c1)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C)O
Canonical_SMILES	O=C(N([C@@H](c1ccccc1O)CN1CCCC1)C)Cc1ccc(c(c1)Cl)Cl
InChI	1/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3
InChI_3D	1S/C21H24Cl2N2O2/c1-24(21(27)13-15-8-9-17(22)18(23)12-15)19(14-25-10-4-5-11-25)16-6-2-3-7-20(16)26/h2-3,6-9,12,19,26H,4-5,10-11,13-14H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:18,1,2,14,15,3,5,4,6,16,17,7,19,20,8,9,11,12,21,10,13,26,27,23,22,25,24/E:(4,5)(10,11)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;s14;s14;s15;;s8s13;;s9s20;s16s17s20;s13s18s21;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s25;/rC:3.7491,2.6755,0;4.2529,3.5394,0;2.7491,2.674,0;-3.5062,5.2678,0;3.7515,4.4106,0;-4.5062,5.2707,0;-3.5061,3.5327,0;-3.0036,4.4033,0;2.2477,3.5453,0;2.7464,4.418,0;-5.0087,4.4001,0;-4.5112,3.5267,0;-1.0036,4.4063,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.0009,2.6743,0;-2.0036,4.4048,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-.5023,3.5411,0;-.5049,5.2731,0;2.2476,5.2847,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9985,2.2421,0;4.7529,3.538,0;2.4991,2.241,0;-3.2562,5.7009,0;4.0034,4.8426,0;-4.7556,5.704,0;-3.2548,3.1005,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.4343,2.9236,0;-.5675,2.4249,0;-1.2503,2.2409,0;-2.0028,3.9048,0;-2.0043,4.9048,0;.9993,2.5434,0;-.0007,2.5418,0;.497,4.0426,0;2.4983,5.7174,0;
Duplicates	CHEMBL110273_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110273_s0_p0.sdf