CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189622 (2531715)

Formula C₂₉H₄₈O₂

MW 428.7

InChIKey FEGRCLVMYKTTDC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.45

logP 6.8937

PSA 40.46

MR 132.353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.89663

PM7_Total_Energy_ev -4802.12236

PM7_Electronic_Energy_ev -50023.16213

PM7_Dipole_Debye 3.17035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev 1.311

PM7_COSMO_Area_square_ang 457.49

PM7_COSMO_Volue_cubic_ang 595.51

PM7_Electron_Affinity_ev -1.311

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 10.498

PM7_Global_Hardness_ev 5.249

PM7_Global_Softness_ev 0.19051247856734616

PM7_Chemical_Potential_ev -3.938

PM7_Electronigativity_ev 3.938

PM7_Back_Donation_Energy_ev -1.31225

PM7_Electrophilicity_ev 1.4772188988378738

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-cyclopropyl-4-hydroxy-1-methyl-pentyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C5CC5)(C)O)C)C)(C)O

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@](C2)(C)O)CC[C@](C1CC1)(O)C

InChI 1/C29H48O2/c1-19(12-15-29(5,31)20-6-7-20)23-10-11-24-22-9-8-21-18-26(2,30)16-17-27(21,3)25(22)13-14-28(23,24)4/h8,19-20,22-25,30-31H,6-7,9-18H2,1-5H3

InChI_3D 1S/C29H48O2/c1-19(12-15-29(5,31)20-6-7-20)23-10-11-24-22-9-8-21-18-26(2,30)16-17-27(21,3)25(22)13-14-28(23,24)4/h8,19-20,22-25,30-31H,6-7,9-18H2,1-5H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:24,23,21,22,25,8,9,1,3,7,5,26,6,11,27,12,10,4,28,16,2,13,17,15,14,20,18,19,29,30,31/E:(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;;s6;s10;s3;s6s13;s5s13;s8s9;s7;s2s10s14;s11s15s17;s4s12;s18;s19;s20;;;;s26;s17s24s26;s16s25s27;s20;s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.1626,7.4957,0;.16,8.4957,0;.8679,1.5135,0;3.4743,3.0237,0;0,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.0295,7.9979,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;;.8686,.5076,0;5.2163,2.0206,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.1574,6.6598,0;-1.7237,.3022,0;1.3928,6.0153,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;-.3296,7.4077,0;.3345,7.0261,0;.3295,8.9661,0;-.3326,8.581,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3498,8.3819,0;5.5408,3.4103,0;.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;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;-2.0447,-.0811,0;1.4807,5.5231,0;

Duplicates CHEMBL5189622;CHEMBL5200422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.sdf

Formula	C₂₉H₄₈O₂
MW	428.7
InChIKey	FEGRCLVMYKTTDC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.45
logP	6.8937
PSA	40.46
MR	132.353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.89663
PM7_Total_Energy_ev	-4802.12236
PM7_Electronic_Energy_ev	-50023.16213
PM7_Dipole_Debye	3.17035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	1.311
PM7_COSMO_Area_square_ang	457.49
PM7_COSMO_Volue_cubic_ang	595.51
PM7_Electron_Affinity_ev	-1.311
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	10.498
PM7_Global_Hardness_ev	5.249
PM7_Global_Softness_ev	0.19051247856734616
PM7_Chemical_Potential_ev	-3.938
PM7_Electronigativity_ev	3.938
PM7_Back_Donation_Energy_ev	-1.31225
PM7_Electrophilicity_ev	1.4772188988378738
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-cyclopropyl-4-hydroxy-1-methyl-pentyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(C5CC5)(C)O)C)C)(C)O
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@](C2)(C)O)CC[C@](C1CC1)(O)C
InChI	1/C29H48O2/c1-19(12-15-29(5,31)20-6-7-20)23-10-11-24-22-9-8-21-18-26(2,30)16-17-27(21,3)25(22)13-14-28(23,24)4/h8,19-20,22-25,30-31H,6-7,9-18H2,1-5H3
InChI_3D	1S/C29H48O2/c1-19(12-15-29(5,31)20-6-7-20)23-10-11-24-22-9-8-21-18-26(2,30)16-17-27(21,3)25(22)13-14-28(23,24)4/h8,19-20,22-25,30-31H,6-7,9-18H2,1-5H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:24,23,21,22,25,8,9,1,3,7,5,26,6,11,27,12,10,4,28,16,2,13,17,15,14,20,18,19,29,30,31/E:(6,7)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;;s6;s10;s3;s6s13;s5s13;s8s9;s7;s2s10s14;s11s15s17;s4s12;s18;s19;s20;;;;s26;s17s24s26;s16s25s27;s20;s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.1626,7.4957,0;.16,8.4957,0;.8679,1.5135,0;3.4743,3.0237,0;0,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.0295,7.9979,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;;.8686,.5076,0;5.2163,2.0206,0;-.5953,-1.6456,0;4.8555,5.0105,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;2.1574,6.6598,0;-1.7237,.3022,0;1.3928,6.0153,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;-.3296,7.4077,0;.3345,7.0261,0;.3295,8.9661,0;-.3326,8.581,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3498,8.3819,0;5.5408,3.4103,0;.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;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;-2.0447,-.0811,0;1.4807,5.5231,0;
Duplicates	CHEMBL5189622;CHEMBL5200422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189622.sdf