CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199512 (2542483)

Formula C₂₄H₂₈ClNO₄

MW 429.94

InChIKey MZFWLTIWPPQIFE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.395

PSA 65.37

MR 121.282

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.70239

PM7_Total_Energy_ev -4959.01048

PM7_Electronic_Energy_ev -42602.31981

PM7_Dipole_Debye 9.76338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.249

PM7_LUMO_Energy_ev -0.855

PM7_COSMO_Area_square_ang 454.61

PM7_COSMO_Volue_cubic_ang 533.37

PM7_Electron_Affinity_ev 0.855

PM7_Ionization_Energy_ev 8.249

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.802367324857993

OPENEYE_Name [(7~{R})-2-allyl-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate

SMILES C1=C(N(C=C2C1=C(C(=O)C(C2=O)(C)OC(=O)C)Cl)CC=C)C=CC(=CC(C)CC)C

Canonical_SMILES C=CCn1cc2c(=C(Cl)C(=O)[C@](C2=O)(C)OC(=O)C)cc1/C=C/C(=C/[C@H](CC)C)/C

InChI 1/C24H28ClNO4/c1-7-11-26-14-20-19(13-18(26)10-9-16(4)12-15(3)8-2)21(25)23(29)24(6,22(20)28)30-17(5)27/h7,9-10,12-15H,1,8,11H2,2-6H3

InChI_3D 1S/C24H28ClNO4/c1-7-11-26-14-20-19(13-18(26)10-9-16(4)12-15(3)8-2)21(25)23(29)24(6,22(20)28)30-17(5)27/h7,9-10,12-15H,1,8,11H2,2-6H3/b10-9+,16-12+/t15-,24+/m0/s1

AuxInfo 1/0/N:9,20,21,17,18,19,12,23,11,10,22,13,1,2,24,14,15,6,3,4,5,7,8,16,30,25,28,26,27,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2s3;d3;d1;s4;s5;;s6;w10;d9;;s11w13;;s7s8;s14;s15;s16;;;s12;s20;s13s21s23;s2s6s22;d7;d8;d15;s15s16;s5;s1;s2;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;6.0855,1.4875,0;4.3437,-.5122,0;4.3381,-1.5121,0;5.2222,1.9921,0;6.0701,-1.5219,0;5.2013,-2.017,0;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;.8718,-1.4993,0;2.6011,-1.0053,0;2.614,2.0125,0;6.5198,1.7352,0;6.0828,.9875,0;4.7781,-.2646,0;3.9037,-1.7597,0;5.2248,2.4921,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;4.1058,1.9311,0;4.6012,1.0624,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;

Duplicates CHEMBL5199512

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.sdf

Formula	C₂₄H₂₈ClNO₄
MW	429.94
InChIKey	MZFWLTIWPPQIFE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.395
PSA	65.37
MR	121.282
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.70239
PM7_Total_Energy_ev	-4959.01048
PM7_Electronic_Energy_ev	-42602.31981
PM7_Dipole_Debye	9.76338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.249
PM7_LUMO_Energy_ev	-0.855
PM7_COSMO_Area_square_ang	454.61
PM7_COSMO_Volue_cubic_ang	533.37
PM7_Electron_Affinity_ev	0.855
PM7_Ionization_Energy_ev	8.249
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.802367324857993
OPENEYE_Name	[(7~{R})-2-allyl-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate
SMILES	C1=C(N(C=C2C1=C(C(=O)C(C2=O)(C)OC(=O)C)Cl)CC=C)C=CC(=CC(C)CC)C
Canonical_SMILES	C=CCn1cc2c(=C(Cl)C(=O)[C@](C2=O)(C)OC(=O)C)cc1/C=C/C(=C/[C@H](CC)C)/C
InChI	1/C24H28ClNO4/c1-7-11-26-14-20-19(13-18(26)10-9-16(4)12-15(3)8-2)21(25)23(29)24(6,22(20)28)30-17(5)27/h7,9-10,12-15H,1,8,11H2,2-6H3
InChI_3D	1S/C24H28ClNO4/c1-7-11-26-14-20-19(13-18(26)10-9-16(4)12-15(3)8-2)21(25)23(29)24(6,22(20)28)30-17(5)27/h7,9-10,12-15H,1,8,11H2,2-6H3/b10-9+,16-12+/t15-,24+/m0/s1
AuxInfo	1/0/N:9,20,21,17,18,19,12,23,11,10,22,13,1,2,24,14,15,6,3,4,5,7,8,16,30,25,28,26,27,29/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2s3;d3;d1;s4;s5;;s6;w10;d9;;s11w13;;s7s8;s14;s15;s16;;;s12;s20;s13s21s23;s2s6s22;d7;d8;d15;s15s16;s5;s1;s2;s9;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;.8707,1.5185,0;;6.0855,1.4875,0;4.3437,-.5122,0;4.3381,-1.5121,0;5.2222,1.9921,0;6.0701,-1.5219,0;5.2013,-2.017,0;-2.3671,1.4664,0;0,1.0089,0;5.1957,-3.017,0;-3.3516,1.2908,0;-.605,2.651,0;8.6597,-3.0364,0;7.4382,-1.1635,0;4.3535,1.4968,0;7.7965,-2.5316,0;6.9333,-2.0267,0;3.4848,1.0014,0;.8707,2.5185,0;-.8653,-.5013,0;-2.0269,2.4068,0;-1.7228,.7016,0;.8718,-1.4993,0;2.6011,-1.0053,0;2.614,2.0125,0;6.5198,1.7352,0;6.0828,.9875,0;4.7781,-.2646,0;3.9037,-1.7597,0;5.2248,2.4921,0;6.0729,-1.0219,0;4.6957,-3.0142,0;5.6957,-3.0198,0;5.1929,-3.517,0;-3.4394,1.783,0;-3.2638,.7986,0;-3.8438,1.203,0;-1.0742,2.4781,0;-.7779,3.1202,0;-.1359,2.8239,0;8.4073,-3.468,0;8.9122,-2.6048,0;9.0913,-3.2888,0;7.8698,-1.4159,0;7.0066,-.9111,0;7.6906,-.7319,0;4.1058,1.9311,0;4.6012,1.0624,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5199512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199512.sdf