CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197305 (2540168)

Formula C₂₉H₅₀O₂

MW 430.71

InChIKey KFNMXUHNHJZIRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 84

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 6.83

logP 7.1397

PSA 40.46

MR 134.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.30266

PM7_Total_Energy_ev -4830.20617

PM7_Electronic_Energy_ev -50799.21332

PM7_Dipole_Debye 2.48075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.195

PM7_LUMO_Energy_ev 1.304

PM7_COSMO_Area_square_ang 461.64

PM7_COSMO_Volue_cubic_ang 605.85

PM7_Electron_Affinity_ev -1.304

PM7_Ionization_Energy_ev 9.195

PM7_Energy_Gap_ev 10.499

PM7_Global_Hardness_ev 5.2495

PM7_Global_Softness_ev 0.1904943327935994

PM7_Chemical_Potential_ev -3.9455

PM7_Electronigativity_ev 3.9455

PM7_Back_Donation_Energy_ev -1.312375

PM7_Electrophilicity_ev 1.4827098056957806

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,4,5-trimethyl-hexyl]-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(C)(C(C)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@@](C(C)C)(O)C

InChI 1/C29H50O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h8,19-20,22-25,30-31H,9-18H2,1-7H3

InChI_3D 1S/C29H50O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h8,19-20,22-25,30-31H,9-18H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1

AuxInfo 1/0/N:22,23,21,20,18,19,24,1,3,7,5,25,6,9,26,10,8,4,28,27,2,11,14,13,12,17,15,16,29,30,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s3;s6s11;s5s11;s7;s2s8s12;s9s13s14;s4s10;s15;s16;s17;;;;;;s25;s14s21s25;s22s23;s24s26s28;s17;s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;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;.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;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;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-1.7237,.3022,0;5.7402,7.0641,0;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;.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;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;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;7.4715,6.5616,0;-2.0447,-.0811,0;5.248,6.9761,0;

Duplicates CHEMBL5197305;CHEMBL5198675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.sdf

Formula	C₂₉H₅₀O₂
MW	430.71
InChIKey	KFNMXUHNHJZIRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	84
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	6.83
logP	7.1397
PSA	40.46
MR	134.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.30266
PM7_Total_Energy_ev	-4830.20617
PM7_Electronic_Energy_ev	-50799.21332
PM7_Dipole_Debye	2.48075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.195
PM7_LUMO_Energy_ev	1.304
PM7_COSMO_Area_square_ang	461.64
PM7_COSMO_Volue_cubic_ang	605.85
PM7_Electron_Affinity_ev	-1.304
PM7_Ionization_Energy_ev	9.195
PM7_Energy_Gap_ev	10.499
PM7_Global_Hardness_ev	5.2495
PM7_Global_Softness_ev	0.1904943327935994
PM7_Chemical_Potential_ev	-3.9455
PM7_Electronigativity_ev	3.9455
PM7_Back_Donation_Energy_ev	-1.312375
PM7_Electrophilicity_ev	1.4827098056957806
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-hydroxy-1,4,5-trimethyl-hexyl]-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(C)(C(C)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@@](C(C)C)(O)C
InChI	1/C29H50O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h8,19-20,22-25,30-31H,9-18H2,1-7H3
InChI_3D	1S/C29H50O2/c1-19(2)29(7,31)15-12-20(3)23-10-11-24-22-9-8-21-18-26(4,30)16-17-27(21,5)25(22)13-14-28(23,24)6/h8,19-20,22-25,30-31H,9-18H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1
AuxInfo	1/0/N:22,23,21,20,18,19,24,1,3,7,5,25,6,9,26,10,8,4,28,27,2,11,14,13,12,17,15,16,29,30,31/E:(1,2)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s6;s8;s3;s6s11;s5s11;s7;s2s8s12;s9s13s14;s4s10;s15;s16;s17;;;;;;s25;s14s21s25;s22s23;s24s26s28;s17;s29;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;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;.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;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;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;7.0292,5.5348,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.1493,6.9439,0;6.3847,6.2994,0;-1.7237,.3022,0;5.7402,7.0641,0;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;.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;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;7.4115,5.8571,0;6.6469,5.2126,0;7.3514,5.1525,0;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;7.4715,6.5616,0;-2.0447,-.0811,0;5.248,6.9761,0;
Duplicates	CHEMBL5197305;CHEMBL5198675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197305.sdf