CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185087_t0 (99754)

Formula C₂₇H₄₈O₆

MW 468.67

InChIKey HPLSPEXKVCTFLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 6

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 2.4699

PSA 121.38

MR 129.936

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -336.44286

PM7_Total_Energy_ev -5738.33866

PM7_Electronic_Energy_ev -58147.89093

PM7_Dipole_Debye 7.67683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev 2.031

PM7_COSMO_Area_square_ang 471.11

PM7_COSMO_Volue_cubic_ang 607.32

PM7_Electron_Affinity_ev -2.031

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 11.913

PM7_Global_Hardness_ev 5.9565

PM7_Global_Softness_ev 0.16788382439351968

PM7_Chemical_Potential_ev -3.9255

PM7_Electronigativity_ev 3.9255

PM7_Back_Donation_Energy_ev -1.489125

PM7_Electrophilicity_ev 1.2935071140770587

OPENEYE_Name (3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-5,6-dihydroxy-5-(hydroxymethyl)-1-methyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol

SMILES C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(CO)(CO)O

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

InChI 1/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3

InChI_3D 1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1

AuxInfo 1/0/N:20,18,19,21,22,2,1,3,23,4,5,6,7,24,25,26,9,13,12,8,10,14,15,11,16,17,27,31,32,28,29,30,33/E:(14,15)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;;;s12s20s22;s23s24s25;s13;s14;s15;s24;s25;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;/rC: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;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;2.7609,7.4955,0;4.5742,3.7925,0;1.9963,6.851,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;3.5255,8.14,0;1.3518,7.6156,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;2.4386,7.8778,0;3.0831,7.1132,0;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;3.4376,8.6322,0;.8596,7.5277,0;

Duplicates ChEBI185087_t0;ChEBI185087_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.sdf

Formula	C₂₇H₄₈O₆
MW	468.67
InChIKey	HPLSPEXKVCTFLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	6
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	2.4699
PSA	121.38
MR	129.936
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-336.44286
PM7_Total_Energy_ev	-5738.33866
PM7_Electronic_Energy_ev	-58147.89093
PM7_Dipole_Debye	7.67683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	2.031
PM7_COSMO_Area_square_ang	471.11
PM7_COSMO_Volue_cubic_ang	607.32
PM7_Electron_Affinity_ev	-2.031
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	11.913
PM7_Global_Hardness_ev	5.9565
PM7_Global_Softness_ev	0.16788382439351968
PM7_Chemical_Potential_ev	-3.9255
PM7_Electronigativity_ev	3.9255
PM7_Back_Donation_Energy_ev	-1.489125
PM7_Electrophilicity_ev	1.2935071140770587
OPENEYE_Name	(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-5,6-dihydroxy-5-(hydroxymethyl)-1-methyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CCC(CC4CC3O)O)C)C)C(C)CCCC(CO)(CO)O
Canonical_SMILES	OCC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C)(CO)O
InChI	1/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3
InChI_3D	1S/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
AuxInfo	1/0/N:20,18,19,21,22,2,1,3,23,4,5,6,7,24,25,26,9,13,12,8,10,14,15,11,16,17,27,31,32,28,29,30,33/E:(14,15)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s1;s5s6;s7;s8s10;s2;s3s5;s6s11;s7;s4s9s10;s8s12s15;s16;s17;;;s21;s21;;;s12s20s22;s23s24s25;s13;s14;s15;s24;s25;s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;s31;s32;s33;/rC: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;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;2.6408,6.0864,0;1.2316,6.2065,0;2.7609,7.4955,0;4.5742,3.7925,0;1.9963,6.851,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;.467,5.562,0;3.5255,8.14,0;1.3518,7.6156,0;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;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;2.9029,4.9995,0;3.6675,5.644,0;4.312,4.8794,0;3.5474,4.2349,0;2.2584,5.7641,0;3.0231,6.4086,0;1.5539,5.8242,0;.9094,6.5888,0;2.4386,7.8778,0;3.0831,7.1132,0;4.1919,3.4703,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;.555,5.0698,0;3.4376,8.6322,0;.8596,7.5277,0;
Duplicates	ChEBI185087_t0;ChEBI185087_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185087_t0.sdf