CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3434_s0 (1255)

Formula C₁₅H₁₈Cl₃NO

MW 334.67

InChIKey RXDMAYSSBPYBFW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.1281

PSA 29.1

MR 85.1317

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.12824

PM7_Total_Energy_ev -3367.66492

PM7_Electronic_Energy_ev -24249.69141

PM7_Dipole_Debye 3.92178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 322.62

PM7_COSMO_Volue_cubic_ang 388.75

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 3.0266947138700293

OPENEYE_Name (1~{S},3~{S})-2,2-dichloro-~{N}-[(1~{R})-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methyl-cyclopropanecarboxamide

SMILES c1cc(ccc1C(C)NC(=O)C2(C(C2(Cl)Cl)C)CC)Cl

Canonical_SMILES CC[C@@]1(C(=O)N[C@@H](c2ccc(cc2)Cl)C)[C@@H](C1(Cl)Cl)C

InChI 1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10+,14+/m1/s1

AuxInfo 1/1/N:12,13,11,14,1,2,3,4,15,8,5,6,7,9,10,18,19,20,16,17/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s8s9;s8;;;s9s12;s5s13;s7s15;d7;s6;s10;s10;s1;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-1.866,0;-3.4233,-.8812,0;-3.25,-1.866,0;-4.1917,-1.524,0;-3.9224,-.0146,0;-3.7266,-4.5744,0;0,-2,0;-3.5533,-3.5895,0;0,-1,0;-1,-1,0;-1,-2.7321,0;0,3.0104,0;-4.9573,-.8807,0;-4.6917,-2.3901,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9533,-.7105,0;-4.3556,-.2641,0;-4.1719,.4187,0;-3.4891,.2349,0;-4.219,-4.4878,0;-3.2341,-4.6611,0;-3.8132,-5.0669,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.0457,-3.5029,0;-3.0608,-3.6762,0;.5,-1,0;-1.25,-.567,0;

Duplicates ChEBI3434_s0;ChEBI47351

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.sdf

Formula	C₁₅H₁₈Cl₃NO
MW	334.67
InChIKey	RXDMAYSSBPYBFW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.1281
PSA	29.1
MR	85.1317
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.12824
PM7_Total_Energy_ev	-3367.66492
PM7_Electronic_Energy_ev	-24249.69141
PM7_Dipole_Debye	3.92178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	322.62
PM7_COSMO_Volue_cubic_ang	388.75
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	3.0266947138700293
OPENEYE_Name	(1~{S},3~{S})-2,2-dichloro-~{N}-[(1~{R})-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methyl-cyclopropanecarboxamide
SMILES	c1cc(ccc1C(C)NC(=O)C2(C(C2(Cl)Cl)C)CC)Cl
Canonical_SMILES	CC[C@@]1(C(=O)N[C@@H](c2ccc(cc2)Cl)C)[C@@H](C1(Cl)Cl)C
InChI	1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10+,14+/m1/s1
AuxInfo	1/1/N:12,13,11,14,1,2,3,4,15,8,5,6,7,9,10,18,19,20,16,17/E:(5,6)(7,8)(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCNOClClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s8s9;s8;;;s9s12;s5s13;s7s15;d7;s6;s10;s10;s1;s2;s3;s4;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-1.866,0;-3.4233,-.8812,0;-3.25,-1.866,0;-4.1917,-1.524,0;-3.9224,-.0146,0;-3.7266,-4.5744,0;0,-2,0;-3.5533,-3.5895,0;0,-1,0;-1,-1,0;-1,-2.7321,0;0,3.0104,0;-4.9573,-.8807,0;-4.6917,-2.3901,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9533,-.7105,0;-4.3556,-.2641,0;-4.1719,.4187,0;-3.4891,.2349,0;-4.219,-4.4878,0;-3.2341,-4.6611,0;-3.8132,-5.0669,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-4.0457,-3.5029,0;-3.0608,-3.6762,0;.5,-1,0;-1.25,-.567,0;
Duplicates	ChEBI3434_s0;ChEBI47351
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3434_s0.sdf