CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198322 (2541242)

Formula C₂₆H₃₃NO₄

MW 423.55

InChIKey MTBMSXIMHUGAGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.1602

PSA 77.84

MR 125.975

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.27182

PM7_Total_Energy_ev -5006.6215

PM7_Electronic_Energy_ev -46662.07178

PM7_Dipole_Debye 2.98483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 421.56

PM7_COSMO_Volue_cubic_ang 527.95

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.0935

PM7_Electronigativity_ev 5.0935

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.1351954380664653

OPENEYE_Name (3~{E})-3-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-1-acetyl-indolin-2-one

SMILES c1ccc2c(c1)C(=CCC3C(=C)CCC4C3(CCC(C4(C)CO)O)C)C(=O)N2C(=O)C

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1c2ccccc2N(C1=O)C(=O)C)C

InChI 1/C26H33NO4/c1-16-9-12-22-25(3,14-13-23(30)26(22,4)15-28)20(16)11-10-19-18-7-5-6-8-21(18)27(17(2)29)24(19)31/h5-8,10,20,22-23,28,30H,1,9,11-15H2,2-4H3

InChI_3D 1S/C26H33NO4/c1-16-9-12-22-25(3,14-13-23(30)26(22,4)15-28)20(16)11-10-19-18-7-5-6-8-21(18)27(17(2)29)24(19)31/h5-8,10,20,22-23,28,30H,1,9,11-15H2,2-4H3/b19-10+/t20-,22+,23-,25+,26+/m1/s1

AuxInfo 1/0/N:10,22,23,24,1,2,3,4,13,11,25,14,15,16,26,9,12,5,7,17,6,18,19,8,20,21,27,31,29,30,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d9;w7;;s9;s13;;s15;s9;s14;s15;s16s17s18;s18s19;s12;s20;s21;s11s17;s21;s6s8s12;d8;d12;s19;s26;s1;s2;s3;s4;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;6.6828,-1.6921,0;7.0549,-.7639,0;3.0028,-1.2636,0;3.0028,2.268,0;7.3031,-2.4838,0;6.933,-3.4187,0;3.9489,-3.8368,0;4.3255,-2.9051,0;5.6926,-1.8355,0;5.9367,-3.5542,0;4.5701,-4.6276,0;5.3154,-2.7634,0;5.5679,-4.4868,0;2.3337,3.0111,0;6.3057,-2.624,0;7.2815,-4.8419,0;3.9809,-1.4715,0;5.5118,-6.2359,0;2.6938,1.3169,0;4.2858,.5024,0;3.981,2.4759,0;3.0266,-5.4522,0;5.4798,-7.2354,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.746,-.3707,0;7.5498,-.6929,0;2.6682,-1.6351,0;7.6364,-2.1111,0;7.7285,-2.7465,0;7.4224,-3.5211,0;6.9153,-3.9184,0;3.6149,-4.2089,0;3.5247,-3.5721,0;3.8363,-2.8015,0;4.3421,-2.4054,0;5.7091,-1.3357,0;5.4419,-3.6263,0;4.7252,-5.103,0;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;6.3754,-3.1191,0;6.236,-2.1288,0;6.8008,-2.5543,0;7.383,-4.3522,0;7.1801,-5.3315,0;7.7711,-4.9433,0;4.0849,-.9825,0;3.8769,-1.9606,0;6.0116,-6.2519,0;5.0121,-6.2199,0;3.0101,-5.9519,0;5.9046,-7.4991,0;

Duplicates CHEMBL5198322;CHEMBL5204757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.sdf

Formula	C₂₆H₃₃NO₄
MW	423.55
InChIKey	MTBMSXIMHUGAGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.1602
PSA	77.84
MR	125.975
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.27182
PM7_Total_Energy_ev	-5006.6215
PM7_Electronic_Energy_ev	-46662.07178
PM7_Dipole_Debye	2.98483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	421.56
PM7_COSMO_Volue_cubic_ang	527.95
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.0935
PM7_Electronigativity_ev	5.0935
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.1351954380664653
OPENEYE_Name	(3~{E})-3-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-1-acetyl-indolin-2-one
SMILES	c1ccc2c(c1)C(=CCC3C(=C)CCC4C3(CCC(C4(C)CO)O)C)C(=O)N2C(=O)C
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1c2ccccc2N(C1=O)C(=O)C)C
InChI	1/C26H33NO4/c1-16-9-12-22-25(3,14-13-23(30)26(22,4)15-28)20(16)11-10-19-18-7-5-6-8-21(18)27(17(2)29)24(19)31/h5-8,10,20,22-23,28,30H,1,9,11-15H2,2-4H3
InChI_3D	1S/C26H33NO4/c1-16-9-12-22-25(3,14-13-23(30)26(22,4)15-28)20(16)11-10-19-18-7-5-6-8-21(18)27(17(2)29)24(19)31/h5-8,10,20,22-23,28,30H,1,9,11-15H2,2-4H3/b19-10+/t20-,22+,23-,25+,26+/m1/s1
AuxInfo	1/0/N:10,22,23,24,1,2,3,4,13,11,25,14,15,16,26,9,12,5,7,17,6,18,19,8,20,21,27,31,29,30,28/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;d9;w7;;s9;s13;;s15;s9;s14;s15;s16s17s18;s18s19;s12;s20;s21;s11s17;s21;s6s8s12;d8;d12;s19;s26;s1;s2;s3;s4;s10;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;6.6828,-1.6921,0;7.0549,-.7639,0;3.0028,-1.2636,0;3.0028,2.268,0;7.3031,-2.4838,0;6.933,-3.4187,0;3.9489,-3.8368,0;4.3255,-2.9051,0;5.6926,-1.8355,0;5.9367,-3.5542,0;4.5701,-4.6276,0;5.3154,-2.7634,0;5.5679,-4.4868,0;2.3337,3.0111,0;6.3057,-2.624,0;7.2815,-4.8419,0;3.9809,-1.4715,0;5.5118,-6.2359,0;2.6938,1.3169,0;4.2858,.5024,0;3.981,2.4759,0;3.0266,-5.4522,0;5.4798,-7.2354,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.746,-.3707,0;7.5498,-.6929,0;2.6682,-1.6351,0;7.6364,-2.1111,0;7.7285,-2.7465,0;7.4224,-3.5211,0;6.9153,-3.9184,0;3.6149,-4.2089,0;3.5247,-3.5721,0;3.8363,-2.8015,0;4.3421,-2.4054,0;5.7091,-1.3357,0;5.4419,-3.6263,0;4.7252,-5.103,0;2.7052,3.3457,0;1.9991,3.3827,0;1.9621,2.6765,0;6.3754,-3.1191,0;6.236,-2.1288,0;6.8008,-2.5543,0;7.383,-4.3522,0;7.1801,-5.3315,0;7.7711,-4.9433,0;4.0849,-.9825,0;3.8769,-1.9606,0;6.0116,-6.2519,0;5.0121,-6.2199,0;3.0101,-5.9519,0;5.9046,-7.4991,0;
Duplicates	CHEMBL5198322;CHEMBL5204757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198322.sdf