CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194383 (2536992)

Formula C₂₄H₂₆ClNO₄

MW 427.93

InChIKey QNVAYOUBANPSNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

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 4.12

logP 3.8422

PSA 65.37

MR 119.918

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.68606

PM7_Total_Energy_ev -4930.94673

PM7_Electronic_Energy_ev -41704.65745

PM7_Dipole_Debye 9.2159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.885

PM7_COSMO_Area_square_ang 452.92

PM7_COSMO_Volue_cubic_ang 528.46

PM7_Electron_Affinity_ev 0.885

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 2.842962646780942

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

SMILES C#CCN1C=C2C(=C(C(=O)C(C2=O)(C)OC(=O)C)Cl)C=C1C=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/C24H26ClNO4/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/h1,9-10,12-15H,8,11H2,2-6H3

InChI_3D 1S/C24H26ClNO4/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/h1,9-10,12-15H,8,11H2,2-6H3/b10-9+,16-12+/t15-,24+/m0/s1

AuxInfo 1/0/N:1,20,21,17,18,19,2,23,12,11,22,13,3,4,24,14,15,8,5,6,7,9,10,16,30,25,28,26,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s3;d4s5;d5;d3;s6;s7;s8;w11;;s12w13;;s9s10;s14;s15;s16;;;s2;s20;s13s21s23;s4s8s22;d9;d10;d15;s15s16;s7;s1;s3;s4;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:6.0908,2.4875,0;5.2222,1.9921,0;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;;4.3437,-.5122,0;4.3381,-1.5121,0;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;6.5252,2.7352,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;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;4.6012,1.0624,0;4.1058,1.9311,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;

Duplicates CHEMBL5194383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.sdf

Formula	C₂₄H₂₆ClNO₄
MW	427.93
InChIKey	QNVAYOUBANPSNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
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	4.12
logP	3.8422
PSA	65.37
MR	119.918
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.68606
PM7_Total_Energy_ev	-4930.94673
PM7_Electronic_Energy_ev	-41704.65745
PM7_Dipole_Debye	9.2159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.885
PM7_COSMO_Area_square_ang	452.92
PM7_COSMO_Volue_cubic_ang	528.46
PM7_Electron_Affinity_ev	0.885
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	2.842962646780942
OPENEYE_Name	[(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2-prop-2-ynyl-7-isoquinolyl] acetate
SMILES	C#CCN1C=C2C(=C(C(=O)C(C2=O)(C)OC(=O)C)Cl)C=C1C=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/C24H26ClNO4/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/h1,9-10,12-15H,8,11H2,2-6H3
InChI_3D	1S/C24H26ClNO4/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/h1,9-10,12-15H,8,11H2,2-6H3/b10-9+,16-12+/t15-,24+/m0/s1
AuxInfo	1/0/N:1,20,21,17,18,19,2,23,12,11,22,13,3,4,24,14,15,8,5,6,7,9,10,16,30,25,28,26,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s3;d4s5;d5;d3;s6;s7;s8;w11;;s12w13;;s9s10;s14;s15;s16;;;s2;s20;s13s21s23;s4s8s22;d9;d10;d15;s15s16;s7;s1;s3;s4;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;/rC:6.0908,2.4875,0;5.2222,1.9921,0;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;;4.3437,-.5122,0;4.3381,-1.5121,0;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;6.5252,2.7352,0;2.6011,-1.0053,0;2.614,2.0125,0;4.7781,-.2646,0;3.9037,-1.7597,0;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;4.6012,1.0624,0;4.1058,1.9311,0;8.049,-2.1,0;7.5441,-2.9632,0;6.6809,-2.4583,0;
Duplicates	CHEMBL5194383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194383.sdf