CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184776_s0 (99472)

Formula C₃₀H₅₂O₂

MW 444.74

InChIKey SMUPCTBPWWKANW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

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 7.29

logP 7.2416

PSA 40.46

MR 139.198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.45506

PM7_Total_Energy_ev -4979.59511

PM7_Electronic_Energy_ev -55487.37698

PM7_Dipole_Debye 4.03529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev 1.369

PM7_COSMO_Area_square_ang 477.84

PM7_COSMO_Volue_cubic_ang 628.53

PM7_Electron_Affinity_ev -1.369

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -3.865

PM7_Electronigativity_ev 3.865

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 1.4270371608712267

OPENEYE_Name (3~{S},4~{S},5~{S},9~{S},10~{S},11~{R},13~{S},14~{R},17~{S})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-diol

SMILES C1=C2C3CCC(C3(CC(C2C4(CCC(C(C4C1)C)O)C)O)C)C(C)CCC(CC)C(C)C

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

InChI 1/C30H52O2/c1-8-21(18(2)3)10-9-19(4)23-13-14-25-22-11-12-24-20(5)26(31)15-16-29(24,6)28(22)27(32)17-30(23,25)7/h11,18-21,23-28,31-32H,8-10,12-17H2,1-7H3

InChI_3D 1S/C30H52O2/c1-8-21(18(2)3)10-9-19(4)23-13-14-25-22-11-12-24-20(5)26(31)15-16-29(24,6)28(22)27(32)17-30(23,25)7/h11,18-21,23-28,31-32H,8-10,12-17H2,1-7H3/t19-,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:21,23,24,22,18,19,20,25,26,27,1,3,5,4,6,7,8,29,28,13,30,2,12,11,9,14,15,10,16,17,31,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;s2s4;s2;s3;s5;s11;s6s13;s8s10;s7s10s11;s8s9s12;s13;s16;s17;;;;;s21;;s26;s12s22s26;s23s24;s25s27s29;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;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;s27;s28;s29;s30;s31;s32;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;3.6866,7.9488,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;2.1045,2.4317,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;-1.0876,-1.7334,0;1.5057,4.2509,0;

Duplicates ChEBI184776_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.sdf

Formula	C₃₀H₅₂O₂
MW	444.74
InChIKey	SMUPCTBPWWKANW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
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	7.29
logP	7.2416
PSA	40.46
MR	139.198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.45506
PM7_Total_Energy_ev	-4979.59511
PM7_Electronic_Energy_ev	-55487.37698
PM7_Dipole_Debye	4.03529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	1.369
PM7_COSMO_Area_square_ang	477.84
PM7_COSMO_Volue_cubic_ang	628.53
PM7_Electron_Affinity_ev	-1.369
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-3.865
PM7_Electronigativity_ev	3.865
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	1.4270371608712267
OPENEYE_Name	(3~{S},4~{S},5~{S},9~{S},10~{S},11~{R},13~{S},14~{R},17~{S})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11-diol
SMILES	C1=C2C3CCC(C3(CC(C2C4(CCC(C(C4C1)C)O)C)O)C)C(C)CCC(CC)C(C)C
Canonical_SMILES	CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)C[C@@H](O)[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C
InChI	1/C30H52O2/c1-8-21(18(2)3)10-9-19(4)23-13-14-25-22-11-12-24-20(5)26(31)15-16-29(24,6)28(22)27(32)17-30(23,25)7/h11,18-21,23-28,31-32H,8-10,12-17H2,1-7H3
InChI_3D	1S/C30H52O2/c1-8-21(18(2)3)10-9-19(4)23-13-14-25-22-11-12-24-20(5)26(31)15-16-29(24,6)28(22)27(32)17-30(23,25)7/h11,18-21,23-28,31-32H,8-10,12-17H2,1-7H3/t19-,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:21,23,24,22,18,19,20,25,26,27,1,3,5,4,6,7,8,29,28,13,30,2,12,11,9,14,15,10,16,17,31,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;s2s4;s2;s3;s5;s11;s6s13;s8s10;s7s10s11;s8s9s12;s13;s16;s17;;;;;s21;;s26;s12s22s26;s23s24;s25s27s29;s14;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;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;s27;s28;s29;s30;s31;s32;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;1.9909,-1.8399,0;2.6037,.5088,0;5.2163,2.0206,0;3.6866,7.9488,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;1.9981,4.1641,0;3.9075,-.2483,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;2.1045,2.4317,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.3644,8.3311,0;4.0089,7.5665,0;4.0689,8.271,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;-1.0876,-1.7334,0;1.5057,4.2509,0;
Duplicates	ChEBI184776_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184776_s0.sdf