CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185320 (2527092)

Formula C₂₇H₃₀ClNO₄

MW 467.99

InChIKey UAJPPAHCZLSPSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.6951

PSA 68.53

MR 133.383

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.47883

PM7_Total_Energy_ev -5354.27133

PM7_Electronic_Energy_ev -49180.05933

PM7_Dipole_Debye 13.70522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 463.64

PM7_COSMO_Volue_cubic_ang 580.13

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 2.76946168416855

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

SMILES c1cc(ccc1CN2C=C3C(=C(C(=O)C(C3=O)(C)O)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)O)C)C

InChI 1/C27H30ClNO4/c1-6-17(2)13-18(3)7-10-20-14-22-23(25(30)27(4,32)26(31)24(22)28)16-29(20)15-19-8-11-21(33-5)12-9-19/h7-14,16-17,32H,6,15H2,1-5H3

InChI_3D 1S/C27H30ClNO4/c1-6-17(2)13-18(3)7-10-20-14-22-23(25(30)27(4,32)26(31)24(22)28)16-29(20)15-19-8-11-21(33-5)12-9-19/h7-14,16-17,32H,6,15H2,1-5H3/b10-7+,18-13+/t17-,27+/m0/s1

AuxInfo 1/0/N:22,23,20,21,24,26,16,1,2,15,3,4,17,7,25,8,27,18,5,12,6,9,10,11,13,14,19,33,28,29,30,31,32/E:(8,9)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;s13s14;s18;s19;;;;s5;s22;s17s23s26;s8s12s25;d13;d14;s19;s6s24;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/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;0,1.0089,0;5.1957,-3.017,0;-.9845,.8333,0;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;-.605,2.651,0;7.8372,3.4834,0;.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;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;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;-.2851,3.0353,0;

Duplicates CHEMBL5185320

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.sdf

Formula	C₂₇H₃₀ClNO₄
MW	467.99
InChIKey	UAJPPAHCZLSPSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.6951
PSA	68.53
MR	133.383
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.47883
PM7_Total_Energy_ev	-5354.27133
PM7_Electronic_Energy_ev	-49180.05933
PM7_Dipole_Debye	13.70522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	463.64
PM7_COSMO_Volue_cubic_ang	580.13
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	2.76946168416855
OPENEYE_Name	(7~{R})-5-chloro-3-[(1~{E},3~{E},5~{S})-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]-7-methyl-isoquinoline-6,8-dione
SMILES	c1cc(ccc1CN2C=C3C(=C(C(=O)C(C3=O)(C)O)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)O)C)C
InChI	1/C27H30ClNO4/c1-6-17(2)13-18(3)7-10-20-14-22-23(25(30)27(4,32)26(31)24(22)28)16-29(20)15-19-8-11-21(33-5)12-9-19/h7-14,16-17,32H,6,15H2,1-5H3
InChI_3D	1S/C27H30ClNO4/c1-6-17(2)13-18(3)7-10-20-14-22-23(25(30)27(4,32)26(31)24(22)28)16-29(20)15-19-8-11-21(33-5)12-9-19/h7-14,16-17,32H,6,15H2,1-5H3/b10-7+,18-13+/t17-,27+/m0/s1
AuxInfo	1/0/N:22,23,20,21,24,26,16,1,2,15,3,4,17,7,25,8,27,18,5,12,6,9,10,11,13,14,19,33,28,29,30,31,32/E:(8,9)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;d8s9;d9;d7;s10;s11;s12;w15;;s16w17;s13s14;s18;s19;;;;s5;s22;s17s23s26;s8s12s25;d13;d14;s19;s6s24;s11;s1;s2;s3;s4;s7;s8;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/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;0,1.0089,0;5.1957,-3.017,0;-.9845,.8333,0;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;-.605,2.651,0;7.8372,3.4834,0;.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;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;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;-.2851,3.0353,0;
Duplicates	CHEMBL5185320
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185320.sdf