CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110924_s0_p0 (11829)

Formula C₂₁H₂₃Cl₃N₂O

MW 425.78

InChIKey SIZKUYOITMKTBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.4227

PSA 23.55

MR 117.174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.52604

PM7_Total_Energy_ev -4357.97849

PM7_Electronic_Energy_ev -36895.59529

PM7_Dipole_Debye 6.4753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 401.65

PM7_COSMO_Volue_cubic_ang 500.98

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.469

PM7_Global_Hardness_ev 4.2345

PM7_Global_Softness_ev 0.2361553902467824

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.058625

PM7_Electrophilicity_ev 2.636716288818042

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

SMILES c1cc(cc(c1)Cl)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C

Canonical_SMILES Clc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1

InChI 1/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3

InChI_3D 1S/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/t20-/m1/s1

AuxInfo 1/0/N:18,14,15,1,2,4,3,5,16,17,6,19,7,20,8,9,10,11,12,21,13,25,26,27,23,22,24/E:(2,3)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;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;/rC:3.7504,2.6779,0;2.7503,2.6807,0;-3.5062,5.2678,0;4.2529,3.5485,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.7503,4.4158,0;-3.0036,4.4033,0;2.2477,3.5453,0;3.7554,4.4219,0;-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;4.2553,5.2879,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9998,2.2445,0;2.5004,2.2477,0;-3.2562,5.7009,0;4.7529,3.547,0;-4.7556,5.704,0;-3.2548,3.1005,0;2.499,4.8481,0;.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;

Duplicates CHEMBL110924_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.sdf

Formula	C₂₁H₂₃Cl₃N₂O
MW	425.78
InChIKey	SIZKUYOITMKTBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.4227
PSA	23.55
MR	117.174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.52604
PM7_Total_Energy_ev	-4357.97849
PM7_Electronic_Energy_ev	-36895.59529
PM7_Dipole_Debye	6.4753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	401.65
PM7_COSMO_Volue_cubic_ang	500.98
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.469
PM7_Global_Hardness_ev	4.2345
PM7_Global_Softness_ev	0.2361553902467824
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.058625
PM7_Electrophilicity_ev	2.636716288818042
OPENEYE_Name	~{N}-[(1~{S})-1-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichlorophenyl)-~{N}-methyl-acetamide
SMILES	c1cc(cc(c1)Cl)C(CN2CCCC2)N(C(=O)Cc3ccc(c(c3)Cl)Cl)C
Canonical_SMILES	Clc1cccc(c1)[C@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)CN1CCCC1
InChI	1/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3
InChI_3D	1S/C21H23Cl3N2O/c1-25(21(27)12-15-7-8-18(23)19(24)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(22)13-16/h4-8,11,13,20H,2-3,9-10,12,14H2,1H3/t20-/m1/s1
AuxInfo	1/0/N:18,14,15,1,2,4,3,5,16,17,6,19,7,20,8,9,10,11,12,21,13,25,26,27,23,22,24/E:(2,3)(9,10)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3d6;s2d7;d4s7;s5;s6d11;;;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;/rC:3.7504,2.6779,0;2.7503,2.6807,0;-3.5062,5.2678,0;4.2529,3.5485,0;-4.5062,5.2707,0;-3.5061,3.5327,0;2.7503,4.4158,0;-3.0036,4.4033,0;2.2477,3.5453,0;3.7554,4.4219,0;-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;4.2553,5.2879,0;-6.0087,4.403,0;-5.0112,2.6606,0;3.9998,2.2445,0;2.5004,2.2477,0;-3.2562,5.7009,0;4.7529,3.547,0;-4.7556,5.704,0;-3.2548,3.1005,0;2.499,4.8481,0;.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;
Duplicates	CHEMBL110924_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110924_s0_p0.sdf