CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15577 (4986)

Formula C₂₉H₄₈O₂

MW 428.7

InChIKey XUBCLKHKJZCPFZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.75

logP 7.1561

PSA 32.76

MR 132.238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.40433

PM7_Total_Energy_ev -4801.58735

PM7_Electronic_Energy_ev -49682.38438

PM7_Dipole_Debye 1.49533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev 1.224

PM7_COSMO_Area_square_ang 463.41

PM7_COSMO_Volue_cubic_ang 595.08

PM7_Electron_Affinity_ev -1.224

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 10.509

PM7_Global_Hardness_ev 5.2545

PM7_Global_Softness_ev 0.1903130649919117

PM7_Chemical_Potential_ev -4.0305

PM7_Electronigativity_ev 4.0305

PM7_Back_Donation_Energy_ev -1.313625

PM7_Electrophilicity_ev 1.545811233228661

OPENEYE_Name (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-3-[(2~{R},3~{R})-2-isopropyl-3-methyl-oxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC5(C(O5)C)C(C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@]2(O[C@@H]2C)C(C)C)C)C)C1)C

InChI 1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3

InChI_3D 1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:24,25,23,20,21,22,1,3,7,5,27,8,6,9,10,26,4,29,28,16,2,15,11,14,13,12,17,18,19,31,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s2s9s12;s10s13s14;s16;s16;s17;s18;;;;s19;s26;s14s23s27;s19s24s25;s16s19;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:-2.0794,-7.1532,0;-2.5783,-6.2865,0;-1.0745,-7.1573,0;-3.5798,-6.2804,0;1.9435,-7.1711,0;-.5695,-4.5395,0;2.452,-6.2983,0;-3.5753,-4.5445,0;-2.5698,-4.5412,0;.4426,-4.5443,0;-.5689,-6.2889,0;-1.0715,-5.4128,0;.4368,-6.2933,0;1.9531,-5.4168,0;-4.0804,-5.4141,0;;-2.0743,-5.4163,0;.9452,-5.4206,0;1,0,0;-.1733,-.9849,0;-3.0743,-5.4114,0;1.4451,-6.2866,0;2.6347,-3.52,0;1.5986,1.2813,0;2.8799,.6827,0;1.3033,-1.7235,0;1.4766,-2.7084,0;1.6498,-3.6933,0;1.9399,.3413,0;.5,.8682,0;-5.4217,-6.5381,0;-2.3306,-7.5855,0;-.6053,-7.3301,0;-1.1632,-7.6493,0;-3.495,-6.7731,0;-4.05,-6.4505,0;2.3756,-7.4228,0;1.6919,-7.6031,0;-1.0393,-4.3683,0;-.4814,-4.0473,0;2.8372,-5.9796,0;2.8332,-6.6217,0;-4.0451,-4.3732,0;-3.4892,-4.052,0;-2.6563,-4.0488,0;-2.0991,-4.3723,0;.3578,-4.0516,0;.913,-4.375,0;-.3173,-5.8568,0;-1.3213,-5.8459,0;.3054,-6.7757,0;2.4237,-5.2479,0;-4.4629,-5.0921,0;-.47,.1707,0;.3191,-1.0715,0;-.2599,-1.4773,0;-.6657,-.8982,0;-3.0768,-5.9114,0;-3.5743,-5.409,0;-3.0719,-4.9114,0;1.8781,-6.0367,0;1.6951,-6.7197,0;1.0121,-6.5366,0;2.5481,-3.0275,0;2.7214,-4.0124,0;3.1272,-3.4333,0;1.1286,1.1106,0;2.0686,1.452,0;1.4279,1.7513,0;2.7092,1.1527,0;3.0505,.2127,0;3.3498,.8534,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.969,-2.6217,0;.9841,-2.795,0;1.1574,-3.7799,0;2.1106,-.1286,0;-5.8914,-6.3668,0;

Duplicates ChEBI15577;ChEBI173028

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.sdf

Formula	C₂₉H₄₈O₂
MW	428.7
InChIKey	XUBCLKHKJZCPFZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.75
logP	7.1561
PSA	32.76
MR	132.238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.40433
PM7_Total_Energy_ev	-4801.58735
PM7_Electronic_Energy_ev	-49682.38438
PM7_Dipole_Debye	1.49533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	1.224
PM7_COSMO_Area_square_ang	463.41
PM7_COSMO_Volue_cubic_ang	595.08
PM7_Electron_Affinity_ev	-1.224
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	10.509
PM7_Global_Hardness_ev	5.2545
PM7_Global_Softness_ev	0.1903130649919117
PM7_Chemical_Potential_ev	-4.0305
PM7_Electronigativity_ev	4.0305
PM7_Back_Donation_Energy_ev	-1.313625
PM7_Electrophilicity_ev	1.545811233228661
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-3-[(2~{R},3~{R})-2-isopropyl-3-methyl-oxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC5(C(O5)C)C(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@]2(O[C@@H]2C)C(C)C)C)C)C1)C
InChI	1/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3
InChI_3D	1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:24,25,23,20,21,22,1,3,7,5,27,8,6,9,10,26,4,29,28,16,2,15,11,14,13,12,17,18,19,31,30/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s7;s4s8;;s2s9s12;s10s13s14;s16;s16;s17;s18;;;;s19;s26;s14s23s27;s19s24s25;s16s19;s15;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:-2.0794,-7.1532,0;-2.5783,-6.2865,0;-1.0745,-7.1573,0;-3.5798,-6.2804,0;1.9435,-7.1711,0;-.5695,-4.5395,0;2.452,-6.2983,0;-3.5753,-4.5445,0;-2.5698,-4.5412,0;.4426,-4.5443,0;-.5689,-6.2889,0;-1.0715,-5.4128,0;.4368,-6.2933,0;1.9531,-5.4168,0;-4.0804,-5.4141,0;;-2.0743,-5.4163,0;.9452,-5.4206,0;1,0,0;-.1733,-.9849,0;-3.0743,-5.4114,0;1.4451,-6.2866,0;2.6347,-3.52,0;1.5986,1.2813,0;2.8799,.6827,0;1.3033,-1.7235,0;1.4766,-2.7084,0;1.6498,-3.6933,0;1.9399,.3413,0;.5,.8682,0;-5.4217,-6.5381,0;-2.3306,-7.5855,0;-.6053,-7.3301,0;-1.1632,-7.6493,0;-3.495,-6.7731,0;-4.05,-6.4505,0;2.3756,-7.4228,0;1.6919,-7.6031,0;-1.0393,-4.3683,0;-.4814,-4.0473,0;2.8372,-5.9796,0;2.8332,-6.6217,0;-4.0451,-4.3732,0;-3.4892,-4.052,0;-2.6563,-4.0488,0;-2.0991,-4.3723,0;.3578,-4.0516,0;.913,-4.375,0;-.3173,-5.8568,0;-1.3213,-5.8459,0;.3054,-6.7757,0;2.4237,-5.2479,0;-4.4629,-5.0921,0;-.47,.1707,0;.3191,-1.0715,0;-.2599,-1.4773,0;-.6657,-.8982,0;-3.0768,-5.9114,0;-3.5743,-5.409,0;-3.0719,-4.9114,0;1.8781,-6.0367,0;1.6951,-6.7197,0;1.0121,-6.5366,0;2.5481,-3.0275,0;2.7214,-4.0124,0;3.1272,-3.4333,0;1.1286,1.1106,0;2.0686,1.452,0;1.4279,1.7513,0;2.7092,1.1527,0;3.0505,.2127,0;3.3498,.8534,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.969,-2.6217,0;.9841,-2.795,0;1.1574,-3.7799,0;2.1106,-.1286,0;-5.8914,-6.3668,0;
Duplicates	ChEBI15577;ChEBI173028
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15577.sdf