CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183526_s0 (98340)

Formula C₂₈H₄₄O₃

MW 428.65

InChIKey LQWXFOWELHWXIO-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 4.11

logP 5.4165

PSA 60.69

MR 129.835

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.7696

PM7_Total_Energy_ev -4919.85446

PM7_Electronic_Energy_ev -49589.62985

PM7_Dipole_Debye 3.14144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev 0.709

PM7_COSMO_Area_square_ang 450.3

PM7_COSMO_Volue_cubic_ang 585.96

PM7_Electron_Affinity_ev -0.709

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -3.7525

PM7_Electronigativity_ev 3.7525

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 1.5780854253053906

OPENEYE_Name (1~{S},3~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(~{E},1~{R},4~{R})-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-1,3-diol

SMILES C1=C2CC(CC(C2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)(C)O)C)C)O)O

Canonical_SMILES O[C@H]1C[C@H](O)[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(O)(C)C)C)C)C)C1)C

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

InChI_3D 1S/C28H44O3/c1-17(7-8-18(2)26(3,4)31)22-11-12-23-21-10-9-19-15-20(29)16-25(30)28(19,6)24(21)13-14-27(22,23)5/h7-10,17-18,20,22-25,29-31H,11-16H2,1-6H3/b8-7+/t17-,18-,20-,22-,23+,24-,25+,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,24,25,21,20,5,6,1,2,10,8,9,11,7,12,26,27,3,16,4,15,14,13,17,28,19,18,29,30,31/E:(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;s3;;;s8;s9;;s4s9;s4s8;s10;s7s12;s12;s3s13s17;s11s14s15;s18;s19;;;;;s5s15s22;s6s23;s24s25s27;s16;s17;s28;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s29;s30;s31;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;.8679,1.5135,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.4464,5.1306,0;4.7998,7.404,0;6.8533,6.5192,0;6.9735,7.9283,0;4.0908,4.366,0;5.4442,6.6394,0;6.2089,7.2839,0;-.5953,-1.6456,0;-.2596,2.8519,0;5.5644,8.0485,0;2.6036,-.9989,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1649,0;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;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.19,1.8959,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1821,7.7262,0;4.4174,7.0817,0;4.4775,7.7863,0;6.471,6.197,0;7.2357,6.8415,0;7.1756,6.1369,0;7.2957,7.546,0;6.6512,8.3107,0;7.3558,8.2506,0;3.7085,4.0437,0;5.7665,6.2571,0;-1.0876,-1.7334,0;-.0895,3.3221,0;5.7343,8.5187,0;

Duplicates ChEBI183526_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.sdf

Formula	C₂₈H₄₄O₃
MW	428.65
InChIKey	LQWXFOWELHWXIO-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	4.11
logP	5.4165
PSA	60.69
MR	129.835
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.7696
PM7_Total_Energy_ev	-4919.85446
PM7_Electronic_Energy_ev	-49589.62985
PM7_Dipole_Debye	3.14144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	0.709
PM7_COSMO_Area_square_ang	450.3
PM7_COSMO_Volue_cubic_ang	585.96
PM7_Electron_Affinity_ev	-0.709
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-3.7525
PM7_Electronigativity_ev	3.7525
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	1.5780854253053906
OPENEYE_Name	(1~{S},3~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-17-[(~{E},1~{R},4~{R})-5-hydroxy-1,4,5-trimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthrene-1,3-diol
SMILES	C1=C2CC(CC(C2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(C)C(C)(C)O)C)C)O)O
Canonical_SMILES	O[C@H]1C[C@H](O)[C@]2(C(=CC=C3[C@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@H](C(O)(C)C)C)C)C)C1)C
InChI	1/C28H44O3/c1-17(7-8-18(2)26(3,4)31)22-11-12-23-21-10-9-19-15-20(29)16-25(30)28(19,6)24(21)13-14-27(22,23)5/h7-10,17-18,20,22-25,29-31H,11-16H2,1-6H3
InChI_3D	1S/C28H44O3/c1-17(7-8-18(2)26(3,4)31)22-11-12-23-21-10-9-19-15-20(29)16-25(30)28(19,6)24(21)13-14-27(22,23)5/h7-10,17-18,20,22-25,29-31H,11-16H2,1-6H3/b8-7+/t17-,18-,20-,22-,23+,24-,25+,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,24,25,21,20,5,6,1,2,10,8,9,11,7,12,26,27,3,16,4,15,14,13,17,28,19,18,29,30,31/E:(3,4)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;w5;s3;;;s8;s9;;s4s9;s4s8;s10;s7s12;s12;s3s13s17;s11s14s15;s18;s19;;;;;s5s15s22;s6s23;s24s25s27;s16;s17;s28;s1;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s29;s30;s31;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;4.8555,5.0105,0;4.6796,5.9949,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;0,1.0056,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;.8679,1.5135,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.4464,5.1306,0;4.7998,7.404,0;6.8533,6.5192,0;6.9735,7.9283,0;4.0908,4.366,0;5.4442,6.6394,0;6.2089,7.2839,0;-.5953,-1.6456,0;-.2596,2.8519,0;5.5644,8.0485,0;2.6036,-.9989,0;3.9075,-.2483,0;5.3257,4.8405,0;4.2094,6.1649,0;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;3.1535,3.4072,0;3.796,3.4064,0;-.4922,.9178,0;-.1728,1.4748,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.19,1.8959,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.1821,7.7262,0;4.4174,7.0817,0;4.4775,7.7863,0;6.471,6.197,0;7.2357,6.8415,0;7.1756,6.1369,0;7.2957,7.546,0;6.6512,8.3107,0;7.3558,8.2506,0;3.7085,4.0437,0;5.7665,6.2571,0;-1.0876,-1.7334,0;-.0895,3.3221,0;5.7343,8.5187,0;
Duplicates	ChEBI183526_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183526_s0.sdf