CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192151_t0 (105810)

Formula C₂₇H₄₈O₆

MW 468.67

InChIKey MHKBMAGLFQUWNK-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 12

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 2.41

logP 2.3258

PSA 121.38

MR 129.898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.15105

PM7_Total_Energy_ev -5738.12047

PM7_Electronic_Energy_ev -59775.2972

PM7_Dipole_Debye 4.35109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.945

PM7_LUMO_Energy_ev 2.473

PM7_COSMO_Area_square_ang 468.37

PM7_COSMO_Volue_cubic_ang 613.01

PM7_Electron_Affinity_ev -2.473

PM7_Ionization_Energy_ev 9.945

PM7_Energy_Gap_ev 12.418

PM7_Global_Hardness_ev 6.209

PM7_Global_Softness_ev 0.16105653084232566

PM7_Chemical_Potential_ev -3.736

PM7_Electronigativity_ev 3.736

PM7_Back_Donation_Energy_ev -1.55225

PM7_Electrophilicity_ev 1.1239890481559027

OPENEYE_Name (2~{S},3~{S},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-6-hydroxy-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-2,3,7,12-tetrol

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

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)C[C@H](O)[C@H](C2)O)C)CO

InChI 1/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3

InChI_3D 1S/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:20,18,19,21,22,23,2,1,4,3,5,6,24,25,26,27,8,11,7,9,13,12,15,14,10,16,17,32,33,29,28,31,30/E:(13,14)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s3s4;s5;s7s9;s2;s3s10;s4;s5;s6s13;s6s8s9;s7s11s14;s16;s17;;;s21;s21;;;s11s20s22;s23s24s25;s12;s13;s14;s15;s24;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;s27;s28;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;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;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;7.7938,6.1793,0;6.5048,7.7085,0;4.0908,4.366,0;7.1493,6.9439,0;4.0711,-1.643,0;-.5953,-1.6456,0;2.3515,4.366,0;-1.7228,.6983,0;8.4383,5.4147,0;5.8603,8.4732,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;-.4925,.0863,0;3.796,3.4064,0;-.1728,1.4748,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0624,6.6817,0;7.4115,5.8571,0;8.1761,6.5016,0;6.8871,8.0308,0;6.1225,7.3863,0;3.7085,4.0437,0;7.5316,7.2662,0;4.5634,-1.7305,0;-1.0876,-1.7334,0;1.859,4.28,0;-2.045,1.0807,0;8.2683,4.9445,0;6.0303,8.9434,0;

Duplicates ChEBI192151_t0;ChEBI192151_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.sdf

Formula	C₂₇H₄₈O₆
MW	468.67
InChIKey	MHKBMAGLFQUWNK-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	12
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	2.41
logP	2.3258
PSA	121.38
MR	129.898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.15105
PM7_Total_Energy_ev	-5738.12047
PM7_Electronic_Energy_ev	-59775.2972
PM7_Dipole_Debye	4.35109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.945
PM7_LUMO_Energy_ev	2.473
PM7_COSMO_Area_square_ang	468.37
PM7_COSMO_Volue_cubic_ang	613.01
PM7_Electron_Affinity_ev	-2.473
PM7_Ionization_Energy_ev	9.945
PM7_Energy_Gap_ev	12.418
PM7_Global_Hardness_ev	6.209
PM7_Global_Softness_ev	0.16105653084232566
PM7_Chemical_Potential_ev	-3.736
PM7_Electronigativity_ev	3.736
PM7_Back_Donation_Energy_ev	-1.55225
PM7_Electrophilicity_ev	1.1239890481559027
OPENEYE_Name	(2~{S},3~{S},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-6-hydroxy-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-2,3,7,12-tetrol
SMILES	C1CC(C2(C1C3C(CC2O)C4(CC(C(CC4CC3O)O)O)C)C)C(C)CCCC(CO)CO
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)C[C@H](O)[C@H](C2)O)C)CO
InChI	1/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3
InChI_3D	1S/C27H48O6/c1-15(5-4-6-16(13-28)14-29)18-7-8-19-25-20(11-24(33)27(18,19)3)26(2)12-23(32)21(30)9-17(26)10-22(25)31/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:20,18,19,21,22,23,2,1,4,3,5,6,24,25,26,27,8,11,7,9,13,12,15,14,10,16,17,32,33,29,28,31,30/E:(13,14)(28,29)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s1;s3s4;s5;s7s9;s2;s3s10;s4;s5;s6s13;s6s8s9;s7s11s14;s16;s17;;;s21;s21;;;s11s20s22;s23s24s25;s12;s13;s14;s15;s24;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;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;s27;s28;s29;s30;s31;s32;s33;/rC:6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;.8679,-.4977,0;2.5967,2.5196,0;.8679,1.5135,0;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;0,1.0056,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;7.7938,6.1793,0;6.5048,7.7085,0;4.0908,4.366,0;7.1493,6.9439,0;4.0711,-1.643,0;-.5953,-1.6456,0;2.3515,4.366,0;-1.7228,.6983,0;8.4383,5.4147,0;5.8603,8.4732,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.9249,-.8821,0;2.2824,-.882,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;-.4925,.0863,0;3.796,3.4064,0;-.1728,1.4748,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;6.7069,5.9171,0;6.0624,6.6817,0;7.4115,5.8571,0;8.1761,6.5016,0;6.8871,8.0308,0;6.1225,7.3863,0;3.7085,4.0437,0;7.5316,7.2662,0;4.5634,-1.7305,0;-1.0876,-1.7334,0;1.859,4.28,0;-2.045,1.0807,0;8.2683,4.9445,0;6.0303,8.9434,0;
Duplicates	ChEBI192151_t0;ChEBI192151_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192151_t0.sdf