CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187973 (102337)

Formula C₂₇H₄₆O₄

MW 434.66

InChIKey JXOONYLTXXUPAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.4452

PSA 80.92

MR 127.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.67126

PM7_Total_Energy_ev -5120.58361

PM7_Electronic_Energy_ev -51572.1957

PM7_Dipole_Debye 3.50897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev 0.771

PM7_COSMO_Area_square_ang 456.03

PM7_COSMO_Volue_cubic_ang 581.92

PM7_Electron_Affinity_ev -0.771

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 10.478

PM7_Global_Hardness_ev 5.239

PM7_Global_Softness_ev 0.19087612139721322

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.30975

PM7_Electrophilicity_ev 1.9052322962397403

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

SMILES C1=C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CCCC(C)(C)O)C)O)C)O

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

InChI 1/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h14,16,18-24,28-31H,6-13,15H2,1-5H3

InChI_3D 1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h14,16,18-24,28-31H,6-13,15H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/0/N:20,21,22,18,19,23,24,5,4,6,25,7,3,1,8,26,2,14,13,10,11,9,15,12,27,16,17,29,28,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s6;;s1;s4;s8;s9s10s11;s5;s3s6;s8;s2s7s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s9;s14;s15;s27;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;s24;s24;s25;s25;s26;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;3.8155,-.9379,0;-.5953,-1.6456,0;2.3515,4.366,0;3.5665,6.5397,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.418,7.4464,0;4.7735,8.211,0;5.478,8.1509,0;4.0689,8.271,0;3.3043,7.6266,0;3.3644,8.3311,0;6.0024,5.9772,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;5.3579,6.7418,0;4.5933,6.0973,0;3.7085,4.0437,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;1.859,4.28,0;3.0963,6.7097,0;

Duplicates ChEBI187973

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.sdf

Formula	C₂₇H₄₆O₄
MW	434.66
InChIKey	JXOONYLTXXUPAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.4452
PSA	80.92
MR	127.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.67126
PM7_Total_Energy_ev	-5120.58361
PM7_Electronic_Energy_ev	-51572.1957
PM7_Dipole_Debye	3.50897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	0.771
PM7_COSMO_Area_square_ang	456.03
PM7_COSMO_Volue_cubic_ang	581.92
PM7_Electron_Affinity_ev	-0.771
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	10.478
PM7_Global_Hardness_ev	5.239
PM7_Global_Softness_ev	0.19087612139721322
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.30975
PM7_Electrophilicity_ev	1.9052322962397403
OPENEYE_Name	(3~{S},7~{S},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C1=C2CC(CCC2(C3CC(C4(C(C3C1O)CCC4C(C)CCCC(C)(C)O)C)O)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2C[C@H](O)[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)O)C1)C
InChI	1/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h14,16,18-24,28-31H,6-13,15H2,1-5H3
InChI_3D	1S/C27H46O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h14,16,18-24,28-31H,6-13,15H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/0/N:20,21,22,18,19,23,24,5,4,6,25,7,3,1,8,26,2,14,13,10,11,9,15,12,27,16,17,29,28,30,31/E:(2,3)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s6;;s1;s4;s8;s9s10s11;s5;s3s6;s8;s2s7s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;s9;s14;s15;s27;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;s24;s24;s25;s25;s26;s28;s29;s30;s31;/rC:2.6037,-.4989,0;1.7371,0,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;2.5967,2.5196,0;3.4748,.0023,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;3.8155,-.9379,0;-.5953,-1.6456,0;2.3515,4.366,0;3.5665,6.5397,0;2.6036,-.9989,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;2.1045,2.4317,0;2.4257,2.9894,0;3.9673,.0885,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.418,7.4464,0;4.7735,8.211,0;5.478,8.1509,0;4.0689,8.271,0;3.3043,7.6266,0;3.3644,8.3311,0;6.0024,5.9772,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;5.3579,6.7418,0;4.5933,6.0973,0;3.7085,4.0437,0;4.3078,-1.0253,0;-1.0876,-1.7334,0;1.859,4.28,0;3.0963,6.7097,0;
Duplicates	ChEBI187973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187973.sdf