CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109653_s0_t0 (10387)

Formula C₁₇H₂₄ClNO₄

MW 341.83

InChIKey IOYNQIMAUDJVEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 3.7393

PSA 68.12

MR 91.0798

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.6657

PM7_Total_Energy_ev -4044.6317

PM7_Electronic_Energy_ev -29949.32104

PM7_Dipole_Debye 6.94873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 370.25

PM7_COSMO_Volue_cubic_ang 414.67

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.6080063801208864

OPENEYE_Name (5~{R})-2-[(~{E})-~{N}-[(~{E})-3-chloroallyloxy]-~{C}-ethyl-carbonimidoyl]-3-hydroxy-5-tetrahydropyran-4-yl-cyclohex-2-en-1-one

SMILES C1(=C(CC(CC1=O)C2CCOCC2)O)C(=NOCC=CCl)CC

Canonical_SMILES Cl/C=C/CO/N=C(/C1=C(O)C[C@H](CC1=O)C1CCOCC1)CC

InChI 1/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3

InChI_3D 1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m1/s1

AuxInfo 1/0/N:15,17,4,9,10,5,16,11,12,7,8,14,13,6,2,3,1,23,18,21,19,20,22/E:(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s2;s3;;;s9;s10;s7s8;s9s10s13;;s4;s6s15;w6;d3;s11s12;s2;s16s18;s5;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:1.1177,-3.3521,0;.2516,-2.852,0;1.9866,-2.8571,0;-1.4929,-7.5944,0;-2.3574,-7.0919,0;1.1125,-5.102,0;.2546,-1.8468,0;1.9896,-1.8519,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1236,-1.3417,0;;2.8417,-6.1071,0;-.6254,-7.097,0;1.9771,-5.6046,0;.2451,-5.5995,0;2.8505,-3.3609,0;0,2.0104,0;-.6151,-3.3507,0;.2421,-6.5995,0;-3.2249,-7.5893,0;-1.4943,-8.0944,0;-2.3559,-6.5919,0;-.2379,-1.9332,0;.0831,-1.3771,0;2.1638,-1.3832,0;2.4816,-1.9411,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4468,-.9602,0;-.321,-.3833,0;3.0929,-5.6749,0;3.2739,-6.3584,0;2.5904,-6.5394,0;-.8741,-6.6632,0;-.3766,-7.5307,0;2.2284,-5.1723,0;1.7258,-6.0369,0;-.6159,-3.8507,0;

Duplicates CHEMBL109653_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.sdf

Formula	C₁₇H₂₄ClNO₄
MW	341.83
InChIKey	IOYNQIMAUDJVEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	3.7393
PSA	68.12
MR	91.0798
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.6657
PM7_Total_Energy_ev	-4044.6317
PM7_Electronic_Energy_ev	-29949.32104
PM7_Dipole_Debye	6.94873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	370.25
PM7_COSMO_Volue_cubic_ang	414.67
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.6080063801208864
OPENEYE_Name	(5~{R})-2-[(~{E})-~{N}-[(~{E})-3-chloroallyloxy]-~{C}-ethyl-carbonimidoyl]-3-hydroxy-5-tetrahydropyran-4-yl-cyclohex-2-en-1-one
SMILES	C1(=C(CC(CC1=O)C2CCOCC2)O)C(=NOCC=CCl)CC
Canonical_SMILES	Cl/C=C/CO/N=C(/C1=C(O)C[C@H](CC1=O)C1CCOCC1)CC
InChI	1/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3
InChI_3D	1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m1/s1
AuxInfo	1/0/N:15,17,4,9,10,5,16,11,12,7,8,14,13,6,2,3,1,23,18,21,19,20,22/E:(4,5)(8,9)/rA:47cCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;w4;s1;s2;s3;;;s9;s10;s7s8;s9s10s13;;s4;s6s15;w6;d3;s11s12;s2;s16s18;s5;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s21;/rC:1.1177,-3.3521,0;.2516,-2.852,0;1.9866,-2.8571,0;-1.4929,-7.5944,0;-2.3574,-7.0919,0;1.1125,-5.102,0;.2546,-1.8468,0;1.9896,-1.8519,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1236,-1.3417,0;;2.8417,-6.1071,0;-.6254,-7.097,0;1.9771,-5.6046,0;.2451,-5.5995,0;2.8505,-3.3609,0;0,2.0104,0;-.6151,-3.3507,0;.2421,-6.5995,0;-3.2249,-7.5893,0;-1.4943,-8.0944,0;-2.3559,-6.5919,0;-.2379,-1.9332,0;.0831,-1.3771,0;2.1638,-1.3832,0;2.4816,-1.9411,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.4468,-.9602,0;-.321,-.3833,0;3.0929,-5.6749,0;3.2739,-6.3584,0;2.5904,-6.5394,0;-.8741,-6.6632,0;-.3766,-7.5307,0;2.2284,-5.1723,0;1.7258,-6.0369,0;-.6159,-3.8507,0;
Duplicates	CHEMBL109653_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109653_s0_t0.sdf