CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198712 (2541636)

Formula C₃₇H₅₂O₄

MW 560.82

InChIKey FIBUMCPKUOVBAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.83

logP 7.5813

PSA 74.6

MR 168.728

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.7142

PM7_Total_Energy_ev -6428.78453

PM7_Electronic_Energy_ev -73782.0358

PM7_Dipole_Debye 3.8608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 551.78

PM7_COSMO_Volue_cubic_ang 740.6

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 9.192

PM7_Global_Hardness_ev 4.596

PM7_Global_Softness_ev 0.2175805047867711

PM7_Chemical_Potential_ev -4.809

PM7_Electronigativity_ev 4.809

PM7_Back_Donation_Energy_ev -1.149

PM7_Electrophilicity_ev 2.5159357049608353

OPENEYE_Name (2~{E},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-2-benzylidene-17-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione

SMILES c1ccc(cc1)C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)C)C)(C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C/C(=Cc1ccccc1)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C37H52O4/c1-23(14-17-30(38)34(4,5)41)26-18-19-35(6)29-16-15-27-28(37(29,8)31(39)22-36(26,35)7)21-25(32(40)33(27,2)3)20-24-12-10-9-11-13-24/h9-13,15,20,23,26,28-30,38,41H,14,16-19,21-22H2,1-8H3

InChI_3D 1S/C37H52O4/c1-23(14-17-30(38)34(4,5)41)26-18-19-35(6)29-16-15-27-28(37(29,8)31(39)22-36(26,35)7)21-25(32(40)33(27,2)3)20-24-12-10-9-11-13-24/h9-13,15,20,23,26,28-30,38,41H,14,16-19,21-22H2,1-8H3/b25-20+/t23-,26-,28-,29+,30-,35+,36-,37+/m1/s1

AuxInfo 1/0/N:30,25,26,31,32,29,28,27,1,2,3,4,5,33,7,13,34,16,17,12,14,15,35,6,9,20,8,18,19,36,11,10,21,37,24,23,22,40,39,38,41/E:(2,3)(4,5)(10,11)(12,13)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;s6w9;s7;s9;s11;;s16;s8s14;s13;s16;s8s10;s11s18s19;s15s20;s17s19s23;s21;s21;s22;s23;s24;;;;;s33;s20s30s33;s34;s31s32s36;d10;d11;s36;s37;s1;s2;s3;s4;s5;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;/rC:-.8785,5.2634,0;-.0096,4.7685,0;-1.7446,4.7634,0;-.0066,3.7633,0;-1.7416,3.7582,0;-.8726,3.253,0;2.6037,-.4989,0;1.7371,0,0;0,1.0056,0;;2.5967,2.5196,0;-.8675,1.5031,0;3.4748,.0023,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7402,7.0641,0;6.5048,7.7085,0;-.88,5.7634,0;.4223,5.0204,0;-2.1779,5.0128,0;.4279,3.5158,0;-2.1746,3.5082,0;2.6036,-.9989,0;-1.2998,1.2518,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;2.1042,.5108,0;3.1042,.5138,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;6.7069,5.9171,0;5.248,6.9761,0;6.6748,8.1788,0;

Duplicates CHEMBL5198712

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.sdf

Formula	C₃₇H₅₂O₄
MW	560.82
InChIKey	FIBUMCPKUOVBAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.83
logP	7.5813
PSA	74.6
MR	168.728
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.7142
PM7_Total_Energy_ev	-6428.78453
PM7_Electronic_Energy_ev	-73782.0358
PM7_Dipole_Debye	3.8608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	551.78
PM7_COSMO_Volue_cubic_ang	740.6
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	9.192
PM7_Global_Hardness_ev	4.596
PM7_Global_Softness_ev	0.2175805047867711
PM7_Chemical_Potential_ev	-4.809
PM7_Electronigativity_ev	4.809
PM7_Back_Donation_Energy_ev	-1.149
PM7_Electrophilicity_ev	2.5159357049608353
OPENEYE_Name	(2~{E},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-2-benzylidene-17-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	c1ccc(cc1)C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)C)C)(C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C/C(=Cc1ccccc1)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C37H52O4/c1-23(14-17-30(38)34(4,5)41)26-18-19-35(6)29-16-15-27-28(37(29,8)31(39)22-36(26,35)7)21-25(32(40)33(27,2)3)20-24-12-10-9-11-13-24/h9-13,15,20,23,26,28-30,38,41H,14,16-19,21-22H2,1-8H3
InChI_3D	1S/C37H52O4/c1-23(14-17-30(38)34(4,5)41)26-18-19-35(6)29-16-15-27-28(37(29,8)31(39)22-36(26,35)7)21-25(32(40)33(27,2)3)20-24-12-10-9-11-13-24/h9-13,15,20,23,26,28-30,38,41H,14,16-19,21-22H2,1-8H3/b25-20+/t23-,26-,28-,29+,30-,35+,36-,37+/m1/s1
AuxInfo	1/0/N:30,25,26,31,32,29,28,27,1,2,3,4,5,33,7,13,34,16,17,12,14,15,35,6,9,20,8,18,19,36,11,10,21,37,24,23,22,40,39,38,41/E:(2,3)(4,5)(10,11)(12,13)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;;s6w9;s7;s9;s11;;s16;s8s14;s13;s16;s8s10;s11s18s19;s15s20;s17s19s23;s21;s21;s22;s23;s24;;;;;s33;s20s30s33;s34;s31s32s36;d10;d11;s36;s37;s1;s2;s3;s4;s5;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;/rC:-.8785,5.2634,0;-.0096,4.7685,0;-1.7446,4.7634,0;-.0066,3.7633,0;-1.7416,3.7582,0;-.8726,3.253,0;2.6037,-.4989,0;1.7371,0,0;0,1.0056,0;;2.5967,2.5196,0;-.8675,1.5031,0;3.4748,.0023,0;.8679,1.5135,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7358,1.0056,0;3.4759,1.0071,0;5.2187,3.0279,0;.8679,-.4977,0;2.6012,1.5123,0;4.349,2.5184,0;4.3477,1.5084,0;1.5096,-1.2646,0;-.256,-1.8391,0;2.6042,.5123,0;5.2163,2.0206,0;4.605,.5421,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-.8653,-.5013,0;1.7301,3.0186,0;5.7402,7.0641,0;6.5048,7.7085,0;-.88,5.7634,0;.4223,5.0204,0;-2.1779,5.0128,0;.4279,3.5158,0;-2.1746,3.5082,0;2.6036,-.9989,0;-1.2998,1.2518,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3022,.7566,0;3.4764,1.5071,0;5.5408,3.4103,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;2.1042,.5108,0;3.1042,.5138,0;2.6057,.0123,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;6.7069,5.9171,0;5.248,6.9761,0;6.6748,8.1788,0;
Duplicates	CHEMBL5198712
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198712.sdf