CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198757 (2541688)

Formula C₃₈H₅₄O₄

MW 574.84

InChIKey KGHXIDCHVMWCRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 100

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 7.13

logP 7.8897

PSA 74.6

MR 173.694

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.30301

PM7_Total_Energy_ev -6578.93335

PM7_Electronic_Energy_ev -76407.17865

PM7_Dipole_Debye 3.63434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 570.49

PM7_COSMO_Volue_cubic_ang 760.73

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.390303058053058

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

SMILES c1cc(ccc1C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)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(=Cc1ccc(cc1)C)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O

InChI 1/C38H54O4/c1-23-10-13-25(14-11-23)20-26-21-29-28(34(3,4)33(26)41)15-16-30-36(7)19-18-27(24(2)12-17-31(39)35(5,6)42)37(36,8)22-32(40)38(29,30)9/h10-11,13-15,20,24,27,29-31,39,42H,12,16-19,21-22H2,1-9H3

InChI_3D 1S/C38H54O4/c1-23-10-13-25(14-11-23)20-26-21-29-28(34(3,4)33(26)41)15-16-30-36(7)19-18-27(24(2)12-17-31(39)35(5,6)42)37(36,8)22-32(40)38(29,30)9/h10-11,13-15,20,24,27,29-31,39,42H,12,16-19,21-22H2,1-9H3/b26-20+/t24-,27-,29-,30+,31-,36+,37-,38+/m1/s1

AuxInfo 1/0/N:25,31,26,27,32,33,30,29,28,3,4,34,1,2,7,13,35,16,17,12,14,15,6,36,5,9,20,8,18,19,37,11,10,21,38,24,23,22,41,40,39,42/E:(3,4)(5,6)(10,11)(13,14)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5w9;s7;s9;s11;;s16;s8s14;s13;s16;s8s10;s11s18s19;s15s20;s17s19s23;s6;s21;s21;s22;s23;s24;;;;;s34;s20s31s34;s35;s32s33s37;d10;d11;s37;s38;s1;s2;s3;s4;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;s33;s34;s34;s35;s35;s36;s37;s41;s42;/rC:-2.39,3.3711,0;-.655,3.3762,0;-2.393,4.3763,0;-.658,4.3814,0;-1.521,2.8761,0;-1.5269,4.8865,0;2.6037,-.4989,0;1.7371,0,0;0,1.0056,0;;2.5967,2.5196,0;-1.5181,1.8761,0;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;-1.5299,5.8865,0;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;-2.8219,3.1192,0;-.2216,3.1268,0;-2.8274,4.6237,0;-.2249,4.6314,0;2.6036,-.9989,0;-1.9504,1.6249,0;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;-2.0299,5.8851,0;-1.0299,5.888,0;-1.5313,6.3865,0;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 CHEMBL5198757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.sdf

Formula	C₃₈H₅₄O₄
MW	574.84
InChIKey	KGHXIDCHVMWCRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	100
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	7.13
logP	7.8897
PSA	74.6
MR	173.694
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.30301
PM7_Total_Energy_ev	-6578.93335
PM7_Electronic_Energy_ev	-76407.17865
PM7_Dipole_Debye	3.63434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	570.49
PM7_COSMO_Volue_cubic_ang	760.73
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.390303058053058
OPENEYE_Name	(2~{E},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-2-(p-tolylmethylene)-1,7,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES	c1cc(ccc1C=C2C(=O)C(C3=CCC4C(C3C2)(C(=O)CC5(C4(CCC5C(C)CCC(C(C)(C)O)O)C)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(=Cc1ccc(cc1)C)/C(=O)C2(C)C)C)C)CC[C@H](C(O)(C)C)O
InChI	1/C38H54O4/c1-23-10-13-25(14-11-23)20-26-21-29-28(34(3,4)33(26)41)15-16-30-36(7)19-18-27(24(2)12-17-31(39)35(5,6)42)37(36,8)22-32(40)38(29,30)9/h10-11,13-15,20,24,27,29-31,39,42H,12,16-19,21-22H2,1-9H3
InChI_3D	1S/C38H54O4/c1-23-10-13-25(14-11-23)20-26-21-29-28(34(3,4)33(26)41)15-16-30-36(7)19-18-27(24(2)12-17-31(39)35(5,6)42)37(36,8)22-32(40)38(29,30)9/h10-11,13-15,20,24,27,29-31,39,42H,12,16-19,21-22H2,1-9H3/b26-20+/t24-,27-,29-,30+,31-,36+,37-,38+/m1/s1
AuxInfo	1/0/N:25,31,26,27,32,33,30,29,28,3,4,34,1,2,7,13,35,16,17,12,14,15,6,36,5,9,20,8,18,19,37,11,10,21,38,24,23,22,41,40,39,42/E:(3,4)(5,6)(10,11)(13,14)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;s9;;s5w9;s7;s9;s11;;s16;s8s14;s13;s16;s8s10;s11s18s19;s15s20;s17s19s23;s6;s21;s21;s22;s23;s24;;;;;s34;s20s31s34;s35;s32s33s37;d10;d11;s37;s38;s1;s2;s3;s4;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;s33;s34;s34;s35;s35;s36;s37;s41;s42;/rC:-2.39,3.3711,0;-.655,3.3762,0;-2.393,4.3763,0;-.658,4.3814,0;-1.521,2.8761,0;-1.5269,4.8865,0;2.6037,-.4989,0;1.7371,0,0;0,1.0056,0;;2.5967,2.5196,0;-1.5181,1.8761,0;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;-1.5299,5.8865,0;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;-2.8219,3.1192,0;-.2216,3.1268,0;-2.8274,4.6237,0;-.2249,4.6314,0;2.6036,-.9989,0;-1.9504,1.6249,0;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;-2.0299,5.8851,0;-1.0299,5.888,0;-1.5313,6.3865,0;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	CHEMBL5198757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198757.sdf