CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188871 (103153)

Formula C₁₈H₂₅Cl₅N₂O₄

MW 510.67

InChIKey BOAGQOUETKWYRA-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.69

logP 4.704

PSA 75.71

MR 121.368

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.56631

PM7_Total_Energy_ev -5437.79248

PM7_Electronic_Energy_ev -47476.59811

PM7_Dipole_Debye 4.83107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 437.03

PM7_COSMO_Volue_cubic_ang 558.76

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 3.275308675699301

OPENEYE_Name ~{N}-[(1~{R},3~{S})-4,4,4-trichloro-1-[(2~{S})-2-[(2~{S})-3,3-dichloro-2-methyl-propyl]-3-methoxy-5-oxo-2~{H}-pyrrole-1-carbonyl]-3-methyl-butyl]propanamide

SMILES C1=C(C(N(C1=O)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC)CC(C)C(Cl)Cl)OC

Canonical_SMILES CCC(=O)N[C@@H](C(=O)N1C(=O)C=C([C@@H]1C[C@@H](C(Cl)Cl)C)OC)C[C@@H](C(Cl)(Cl)Cl)C

InChI 1/C18H25Cl5N2O4/c1-5-14(26)24-11(7-10(3)18(21,22)23)17(28)25-12(6-9(2)16(19)20)13(29-4)8-15(25)27/h8-12,16H,5-7H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C18H25Cl5N2O4/c1-5-14(26)24-11(7-10(3)18(21,22)23)17(28)25-12(6-9(2)16(19)20)13(29-4)8-15(25)27/h8-12,16H,5-7H2,1-4H3,(H,24,26)/t9-,10-,11+,12-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,1,15,16,14,6,2,5,3,17,4,18,25,26,27,28,29,20,19,23,21,22,24/E:(19,20)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOClClClClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;;s5s7;s6;;s4s13;s8s12;s9s13;s15;s16;s3s4s6;s5s14;d3;d4;d5;s2s10;s17;s17;s18;s18;s18;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-.3702,4.7733,0;1.3133,.9518,0;.6272,6.5069,0;3.5473,1.048,0;-2.5998,3.1718,0;1.1805,-1.7228,0;.1285,5.6401,0;2.2261,.5435,0;-1.2343,3.54,0;-.3675,3.0413,0;3.139,.1352,0;-2.1011,4.0386,0;4.0518,-.2732,0;-2.9679,4.5373,0;.5008,1.5426,0;.1312,3.9081,0;-1.2577,1.2604,0;1.3645,3.0439,0;-1.3702,4.7718,0;1.5883,-.8097,0;3.6435,-1.186,0;4.9646,-.6815,0;-2.4692,5.4041,0;-3.4666,3.6705,0;-3.8347,5.036,0;-.2944,-.4041,0;1.5638,1.3845,0;1.0606,6.2576,0;.1938,6.7562,0;.8765,6.9403,0;4.0037,.8438,0;3.0909,1.2522,0;3.7515,1.5044,0;-3.0332,3.4212,0;-2.1664,2.9225,0;-2.8491,2.7384,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;.5619,5.3908,0;-.3049,5.8894,0;2.022,.0871,0;2.4303,.9999,0;-.985,3.9733,0;-1.4836,3.1066,0;-.6169,2.6079,0;2.9348,-.3213,0;-1.8518,4.472,0;4.256,.1832,0;.6312,3.9088,0;

Duplicates ChEBI188871

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.sdf

Formula	C₁₈H₂₅Cl₅N₂O₄
MW	510.67
InChIKey	BOAGQOUETKWYRA-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.69
logP	4.704
PSA	75.71
MR	121.368
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.56631
PM7_Total_Energy_ev	-5437.79248
PM7_Electronic_Energy_ev	-47476.59811
PM7_Dipole_Debye	4.83107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	437.03
PM7_COSMO_Volue_cubic_ang	558.76
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	3.275308675699301
OPENEYE_Name	~{N}-[(1~{R},3~{S})-4,4,4-trichloro-1-[(2~{S})-2-[(2~{S})-3,3-dichloro-2-methyl-propyl]-3-methoxy-5-oxo-2~{H}-pyrrole-1-carbonyl]-3-methyl-butyl]propanamide
SMILES	C1=C(C(N(C1=O)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC)CC(C)C(Cl)Cl)OC
Canonical_SMILES	CCC(=O)N[C@@H](C(=O)N1C(=O)C=C([C@@H]1C[C@@H](C(Cl)Cl)C)OC)C[C@@H](C(Cl)(Cl)Cl)C
InChI	1/C18H25Cl5N2O4/c1-5-14(26)24-11(7-10(3)18(21,22)23)17(28)25-12(6-9(2)16(19)20)13(29-4)8-15(25)27/h8-12,16H,5-7H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C18H25Cl5N2O4/c1-5-14(26)24-11(7-10(3)18(21,22)23)17(28)25-12(6-9(2)16(19)20)13(29-4)8-15(25)27/h8-12,16H,5-7H2,1-4H3,(H,24,26)/t9-,10-,11+,12-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,1,15,16,14,6,2,5,3,17,4,18,25,26,27,28,29,20,19,23,21,22,24/E:(19,20)(21,22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCNNOOOOClClClClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;;;;s5s7;s6;;s4s13;s8s12;s9s13;s15;s16;s3s4s6;s5s14;d3;d4;d5;s2s10;s17;s17;s18;s18;s18;s1;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;/rC:;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-.3702,4.7733,0;1.3133,.9518,0;.6272,6.5069,0;3.5473,1.048,0;-2.5998,3.1718,0;1.1805,-1.7228,0;.1285,5.6401,0;2.2261,.5435,0;-1.2343,3.54,0;-.3675,3.0413,0;3.139,.1352,0;-2.1011,4.0386,0;4.0518,-.2732,0;-2.9679,4.5373,0;.5008,1.5426,0;.1312,3.9081,0;-1.2577,1.2604,0;1.3645,3.0439,0;-1.3702,4.7718,0;1.5883,-.8097,0;3.6435,-1.186,0;4.9646,-.6815,0;-2.4692,5.4041,0;-3.4666,3.6705,0;-3.8347,5.036,0;-.2944,-.4041,0;1.5638,1.3845,0;1.0606,6.2576,0;.1938,6.7562,0;.8765,6.9403,0;4.0037,.8438,0;3.0909,1.2522,0;3.7515,1.5044,0;-3.0332,3.4212,0;-2.1664,2.9225,0;-2.8491,2.7384,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;.5619,5.3908,0;-.3049,5.8894,0;2.022,.0871,0;2.4303,.9999,0;-.985,3.9733,0;-1.4836,3.1066,0;-.6169,2.6079,0;2.9348,-.3213,0;-1.8518,4.472,0;4.256,.1832,0;.6312,3.9088,0;
Duplicates	ChEBI188871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188871.sdf