CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190003_s0 (104108)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey FMEOHNKBCMQEEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

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 0

XLogP3 0

XLogP 4.58

logP 5.4165

PSA 60.69

MR 129.835

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.89097

PM7_Total_Energy_ev -4920.2331

PM7_Electronic_Energy_ev -50400.68795

PM7_Dipole_Debye 3.96307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.049

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 444.66

PM7_COSMO_Volue_cubic_ang 583.28

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.049

PM7_Energy_Gap_ev 9.038

PM7_Global_Hardness_ev 4.519

PM7_Global_Softness_ev 0.2212878955521133

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.12975

PM7_Electrophilicity_ev 2.270513387917681

OPENEYE_Name (3~{S},5~{R},6~{S},10~{S},13~{R},14~{S},17~{S})-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5,6-triol

SMILES C1=C2C(=CC(C3(C2(CCC(C3)O)C)O)O)C4CCC(C4(C1)C)C(C=CC(C)C(C)C)C

Canonical_SMILES O[C@H]1CC[C@@]2([C@@](C1)(O)[C@@H](O)C=C1C2=CC[C@]2([C@@H]1CC[C@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C

InChI 1/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3

InChI_3D 1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+/t18-,19-,20-,22-,23+,25-,26+,27-,28-/m0/s1

AuxInfo 1/0/N:24,25,23,22,21,20,6,5,9,8,10,1,7,11,2,12,28,27,26,16,4,15,14,3,13,18,17,19,30,29,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s1;;s8;;s10;;s2;s4s8;s9;s10s12;s3s11;s7s14s15;s12s13s17;s17;s18;;;;;s5s15s22;s6s23;s24s25s27;s13;s16;s19;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.5967,2.5196,0;3.4748,.0023,0;2.6012,1.5123,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;4.7998,7.404,0;6.8534,6.5192,0;6.7332,5.1101,0;4.0908,4.366,0;5.4442,6.6394,0;6.0887,5.8748,0;3.246,-1.2653,0;-.5953,-1.6456,0;.8716,.501,0;2.1634,2.7691,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1648,0;3.1535,3.4072,0;3.796,3.4064,0;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;1.1888,-.8812,0;.5468,-.881,0;2.2824,-.882,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.4175,7.0817,0;5.1821,7.7262,0;4.4775,7.7863,0;6.5311,6.9015,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;3.7085,4.0437,0;5.8266,6.9616,0;5.7064,5.5525,0;3.0748,-1.7351,0;-1.0876,-1.7334,0;.4383,.2515,0;

Duplicates ChEBI190003_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	FMEOHNKBCMQEEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
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	0
XLogP3	0
XLogP	4.58
logP	5.4165
PSA	60.69
MR	129.835
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.89097
PM7_Total_Energy_ev	-4920.2331
PM7_Electronic_Energy_ev	-50400.68795
PM7_Dipole_Debye	3.96307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.049
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	444.66
PM7_COSMO_Volue_cubic_ang	583.28
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.049
PM7_Energy_Gap_ev	9.038
PM7_Global_Hardness_ev	4.519
PM7_Global_Softness_ev	0.2212878955521133
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.12975
PM7_Electrophilicity_ev	2.270513387917681
OPENEYE_Name	(3~{S},5~{R},6~{S},10~{S},13~{R},14~{S},17~{S})-10,13-dimethyl-17-[(~{E},1~{S},4~{R})-1,4,5-trimethylhex-2-enyl]-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5,6-triol
SMILES	C1=C2C(=CC(C3(C2(CCC(C3)O)C)O)O)C4CCC(C4(C1)C)C(C=CC(C)C(C)C)C
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@](C1)(O)[C@@H](O)C=C1C2=CC[C@]2([C@@H]1CC[C@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C
InChI	1/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3
InChI_3D	1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+/t18-,19-,20-,22-,23+,25-,26+,27-,28-/m0/s1
AuxInfo	1/0/N:24,25,23,22,21,20,6,5,9,8,10,1,7,11,2,12,28,27,26,16,4,15,14,3,13,18,17,19,30,29,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;w5;s1;;s8;;s10;;s2;s4s8;s9;s10s12;s3s11;s7s14s15;s12s13s17;s17;s18;;;;;s5s15s22;s6s23;s24s25s27;s13;s16;s19;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s29;s30;s31;/rC:2.5967,2.5196,0;3.4748,.0023,0;2.6012,1.5123,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7371,0,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;4.7998,7.404,0;6.8534,6.5192,0;6.7332,5.1101,0;4.0908,4.366,0;5.4442,6.6394,0;6.0887,5.8748,0;3.246,-1.2653,0;-.5953,-1.6456,0;.8716,.501,0;2.1634,2.7691,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1648,0;3.1535,3.4072,0;3.796,3.4064,0;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;1.1888,-.8812,0;.5468,-.881,0;2.2824,-.882,0;3.9151,1.7591,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;4.4175,7.0817,0;5.1821,7.7262,0;4.4775,7.7863,0;6.5311,6.9015,0;7.1756,6.1369,0;7.2357,6.8415,0;7.1155,5.4324,0;6.3509,4.7879,0;7.0555,4.7278,0;3.7085,4.0437,0;5.8266,6.9616,0;5.7064,5.5525,0;3.0748,-1.7351,0;-1.0876,-1.7334,0;.4383,.2515,0;
Duplicates	ChEBI190003_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190003_s0.sdf