CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198245 (2541165)

Formula C₃₁H₄₆O₅

MW 498.7

InChIKey QTNGZHRGVKQRSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.68

logP 5.8423

PSA 86.99

MR 143.432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.42519

PM7_Total_Energy_ev -5907.13178

PM7_Electronic_Energy_ev -63747.42232

PM7_Dipole_Debye 4.06209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 480.37

PM7_COSMO_Volue_cubic_ang 647.41

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.084

PM7_Global_Hardness_ev 4.542

PM7_Global_Softness_ev 0.22016732716864817

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.1355

PM7_Electrophilicity_ev 2.4400334654337295

OPENEYE_Name (3-hydroxyphenyl)methyl (4~{R})-4-[(3~{S},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

SMILES c1cc(cc(c1)O)COC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OCc1cccc(c1)O)C)C)O)C

InChI 1/C31H46O5/c1-19(7-10-28(35)36-18-20-5-4-6-22(32)15-20)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(33)16-21(30)17-27(29)34/h4-6,15,19,21,23-27,29,32-34H,7-14,16-18H2,1-3H3

InChI_3D 1S/C31H46O5/c1-19(7-10-28(35)36-18-20-5-4-6-22(32)15-20)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(33)16-21(30)17-27(29)34/h4-6,15,19,21,23-27,29,32-34H,7-14,16-18H2,1-3H3/t19-,21+,23+,24-,25+,26+,27+,29+,30+,31-/m1/s1

AuxInfo 1/0/N:27,25,26,1,2,3,30,10,8,29,11,9,13,12,4,14,15,28,31,5,18,6,21,20,16,17,22,7,19,23,24,33,34,35,32,36/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;;s9;s11;;;s8;s9;s14s15;s16s17;s10;s11s14;s15s19;s13s17s18;s12s16s20;s23;s24;;s5;s7;s29;s20s27s30;d7;s6;s21;s22;s7s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:-1.7485,8.6006,0;-1.1007,7.8388,0;-1.4082,9.5465,0;.2243,8.9591,0;-.116,8.0132,0;-.42,9.7305,0;2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;-.0815,10.6714,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;-2.2405,8.5113,0;-1.27,7.3683,0;-1.7321,9.9274,0;.7167,9.0462,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.9108,7.5708,0;.1462,6.9264,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.4043,11.0533,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates CHEMBL5198245;CHEMBL5201366

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.sdf

Formula	C₃₁H₄₆O₅
MW	498.7
InChIKey	QTNGZHRGVKQRSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.68
logP	5.8423
PSA	86.99
MR	143.432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.42519
PM7_Total_Energy_ev	-5907.13178
PM7_Electronic_Energy_ev	-63747.42232
PM7_Dipole_Debye	4.06209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	480.37
PM7_COSMO_Volue_cubic_ang	647.41
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.084
PM7_Global_Hardness_ev	4.542
PM7_Global_Softness_ev	0.22016732716864817
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.1355
PM7_Electrophilicity_ev	2.4400334654337295
OPENEYE_Name	(3-hydroxyphenyl)methyl (4~{R})-4-[(3~{S},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	c1cc(cc(c1)O)COC(=O)CCC(C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)OCc1cccc(c1)O)C)C)O)C
InChI	1/C31H46O5/c1-19(7-10-28(35)36-18-20-5-4-6-22(32)15-20)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(33)16-21(30)17-27(29)34/h4-6,15,19,21,23-27,29,32-34H,7-14,16-18H2,1-3H3
InChI_3D	1S/C31H46O5/c1-19(7-10-28(35)36-18-20-5-4-6-22(32)15-20)24-8-9-25-29-26(12-14-31(24,25)3)30(2)13-11-23(33)16-21(30)17-27(29)34/h4-6,15,19,21,23-27,29,32-34H,7-14,16-18H2,1-3H3/t19-,21+,23+,24-,25+,26+,27+,29+,30+,31-/m1/s1
AuxInfo	1/0/N:27,25,26,1,2,3,30,10,8,29,11,9,13,12,4,14,15,28,31,5,18,6,21,20,16,17,22,7,19,23,24,33,34,35,32,36/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;;s9;s11;;;s8;s9;s14s15;s16s17;s10;s11s14;s15s19;s13s17s18;s12s16s20;s23;s24;;s5;s7;s29;s20s27s30;d7;s6;s21;s22;s7s28;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;s34;s35;/rC:-1.7485,8.6006,0;-1.1007,7.8388,0;-1.4082,9.5465,0;.2243,8.9591,0;-.116,8.0132,0;-.42,9.7305,0;2.1574,6.6598,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;-.0815,10.6714,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;-2.2405,8.5113,0;-1.27,7.3683,0;-1.7321,9.9274,0;.7167,9.0462,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.9108,7.5708,0;.1462,6.9264,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.4043,11.0533,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	CHEMBL5198245;CHEMBL5201366
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198245.sdf