CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198682 (2541605)

Formula C₂₉H₃₂ClNO₅

MW 510.03

InChIKey DUKJGRXGGPPULV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.26

logP 5.2659

PSA 74.6

MR 143.121

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.50584

PM7_Total_Energy_ev -5922.51435

PM7_Electronic_Energy_ev -56527.47974

PM7_Dipole_Debye 11.47947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 502.4

PM7_COSMO_Volue_cubic_ang 627.06

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 2.6481476377952755

OPENEYE_Name [(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-2-[(4-methoxyphenyl)methyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate

SMILES c1cc(ccc1CN2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C)OC

Canonical_SMILES CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1Cc1ccc(cc1)OC)(C)OC(=O)C)C)C

InChI 1/C29H32ClNO5/c1-7-18(2)14-19(3)8-11-22-15-24-25(17-31(22)16-21-9-12-23(35-6)13-10-21)27(33)29(5,36-20(4)32)28(34)26(24)30/h8-15,17-18H,7,16H2,1-6H3

InChI_3D 1S/C29H32ClNO5/c1-7-18(2)14-19(3)8-11-22-15-24-25(17-31(22)16-21-9-12-23(35-6)13-10-21)27(33)29(5,36-20(4)32)28(34)26(24)30/h8-15,17-18H,7,16H2,1-6H3/b11-8+,19-14+/t18-,29+/m0/s1

AuxInfo 1/0/N:24,25,21,22,23,26,28,16,1,2,15,3,4,17,7,27,8,29,18,19,5,12,6,9,10,11,13,14,20,36,30,33,31,32,34,35/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;;s5;s24;s17s25s28;s8s12s27;d13;d14;d19;s6s26;s19s20;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:6.0841,1.485,0;5.2246,2.9922,0;6.9573,1.983,0;6.0978,3.4901,0;5.2222,1.9921,0;6.9686,2.988,0;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;8.7006,2.9788,0;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;7.8372,3.4834,0;-1.7228,.7016,0;.8718,-1.4993,0;6.0807,.985,0;4.7926,3.2439,0;7.3882,1.7294,0;6.099,3.9901,0;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;8.4483,2.5471,0;8.9529,3.4105,0;9.1323,2.7265,0;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 CHEMBL5198682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.sdf

Formula	C₂₉H₃₂ClNO₅
MW	510.03
InChIKey	DUKJGRXGGPPULV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.26
logP	5.2659
PSA	74.6
MR	143.121
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.50584
PM7_Total_Energy_ev	-5922.51435
PM7_Electronic_Energy_ev	-56527.47974
PM7_Dipole_Debye	11.47947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	502.4
PM7_COSMO_Volue_cubic_ang	627.06
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	2.6481476377952755
OPENEYE_Name	[(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-2-[(4-methoxyphenyl)methyl]-7-methyl-6,8-dioxo-7-isoquinolyl] acetate
SMILES	c1cc(ccc1CN2C=C3C(=C(C(=O)C(C3=O)(C)OC(=O)C)Cl)C=C2C=CC(=CC(C)CC)C)OC
Canonical_SMILES	CC[C@@H](/C=C(/C=C/c1cc2=C(Cl)C(=O)[C@](C(=O)c2cn1Cc1ccc(cc1)OC)(C)OC(=O)C)C)C
InChI	1/C29H32ClNO5/c1-7-18(2)14-19(3)8-11-22-15-24-25(17-31(22)16-21-9-12-23(35-6)13-10-21)27(33)29(5,36-20(4)32)28(34)26(24)30/h8-15,17-18H,7,16H2,1-6H3
InChI_3D	1S/C29H32ClNO5/c1-7-18(2)14-19(3)8-11-22-15-24-25(17-31(22)16-21-9-12-23(35-6)13-10-21)27(33)29(5,36-20(4)32)28(34)26(24)30/h8-15,17-18H,7,16H2,1-6H3/b11-8+,19-14+/t18-,29+/m0/s1
AuxInfo	1/0/N:24,25,21,22,23,26,28,16,1,2,15,3,4,17,7,27,8,29,18,19,5,12,6,9,10,11,13,14,20,36,30,33,31,32,34,35/E:(9,10)(12,13)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;;s13s14;s18;s19;s20;;;;s5;s24;s17s25s28;s8s12s27;d13;d14;d19;s6s26;s19s20;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:6.0841,1.485,0;5.2246,2.9922,0;6.9573,1.983,0;6.0978,3.4901,0;5.2222,1.9921,0;6.9686,2.988,0;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;8.7006,2.9788,0;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;7.8372,3.4834,0;-1.7228,.7016,0;.8718,-1.4993,0;6.0807,.985,0;4.7926,3.2439,0;7.3882,1.7294,0;6.099,3.9901,0;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;8.4483,2.5471,0;8.9529,3.4105,0;9.1323,2.7265,0;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	CHEMBL5198682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198682.sdf