CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28082 (8010)

Formula C₂₇H₄₈O₃

MW 420.67

InChIKey YMMFNKXZULYSOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.35

logP 5.5543

PSA 60.69

MR 126.45

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.73514

PM7_Total_Energy_ev -4852.77145

PM7_Electronic_Energy_ev -50517.89472

PM7_Dipole_Debye 2.0153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev 2.305

PM7_COSMO_Area_square_ang 445.64

PM7_COSMO_Volue_cubic_ang 576.53

PM7_Electron_Affinity_ev -2.305

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 12.299

PM7_Global_Hardness_ev 6.1495

PM7_Global_Softness_ev 0.16261484673550694

PM7_Chemical_Potential_ev -3.8445

PM7_Electronigativity_ev 3.8445

PM7_Back_Donation_Energy_ev -1.537375

PM7_Electrophilicity_ev 1.2017383730384583

OPENEYE_Name (3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol

SMILES C1CC(C2(C1C3CC(C4(CC(CCC4(C3CC2)C)O)O)O)C)C(C)CCCC(C)C

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

InChI 1/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3

InChI_3D 1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,3,1,4,2,5,6,7,8,27,26,13,11,12,9,10,14,15,16,17,28,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s3;s4s8;s7;s5s9s12;s6s10;s8s14s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s13;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC: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;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.0149,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;4.1919,3.4703,0;7.3104,6.7528,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;

Duplicates ChEBI28082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.sdf

Formula	C₂₇H₄₈O₃
MW	420.67
InChIKey	YMMFNKXZULYSOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.35
logP	5.5543
PSA	60.69
MR	126.45
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.73514
PM7_Total_Energy_ev	-4852.77145
PM7_Electronic_Energy_ev	-50517.89472
PM7_Dipole_Debye	2.0153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	2.305
PM7_COSMO_Area_square_ang	445.64
PM7_COSMO_Volue_cubic_ang	576.53
PM7_Electron_Affinity_ev	-2.305
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	12.299
PM7_Global_Hardness_ev	6.1495
PM7_Global_Softness_ev	0.16261484673550694
PM7_Chemical_Potential_ev	-3.8445
PM7_Electronigativity_ev	3.8445
PM7_Back_Donation_Energy_ev	-1.537375
PM7_Electrophilicity_ev	1.2017383730384583
OPENEYE_Name	(3~{S},5~{R},6~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES	C1CC(C2(C1C3CC(C4(CC(CCC4(C3CC2)C)O)O)O)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI	1/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3
InChI_3D	1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,3,1,4,2,5,6,7,8,27,26,13,11,12,9,10,14,15,16,17,28,29,30/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s3;s4s8;s7;s5s9s12;s6s10;s8s14s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s13;s14;s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC: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;3.4748,.0023,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;2.6037,-.4989,0;4.349,2.5184,0;1.7358,1.0056,0;1.7371,0,0;5.2163,2.0206,0;.8686,.5076,0;3.9297,4.5571,0;8.2772,5.6058,0;8.3973,7.0149,0;6.1034,5.0815,0;5.3388,4.437,0;6.8681,5.726,0;4.5742,3.7925,0;7.6327,6.3705,0;-.5953,-1.6456,0;3.7278,-1.8401,0;1.7351,-1.75,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;7.8949,5.2836,0;8.6595,5.9281,0;8.5994,5.2235,0;8.7195,6.6326,0;8.075,7.3973,0;8.7796,7.3372,0;6.4257,4.6992,0;5.7812,5.4638,0;5.6611,4.0547,0;5.0166,4.8193,0;7.1903,5.3437,0;6.5458,6.1083,0;4.1919,3.4703,0;7.3104,6.7528,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;2.1678,-2.0005,0;
Duplicates	ChEBI28082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28082.sdf