CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188997 (103272)

Formula C₂₇H₄₆O₅

MW 450.66

InChIKey YNZRNENZMVIPBX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.56

PSA 97.99

MR 127.774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.40929

PM7_Total_Energy_ev -5416.27329

PM7_Electronic_Energy_ev -54899.41058

PM7_Dipole_Debye 5.76398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 454.94

PM7_COSMO_Volue_cubic_ang 589.42

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 10.657

PM7_Global_Hardness_ev 5.3285

PM7_Global_Softness_ev 0.18767007600638078

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.332125

PM7_Electrophilicity_ev 1.8795252181664635

OPENEYE_Name (2~{R},3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

SMILES C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(C(C4)O)O)C)C)C(C)C(C(CC(C)C)O)O

Canonical_SMILES CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C

InChI 1/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3

InChI_3D 1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,20,18,19,5,3,4,6,23,2,7,8,25,24,10,13,11,12,9,1,14,26,15,27,16,17,28,29,31,30,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;;;;;s13s20;s21s22s23;s23;s24s26;d1;s14;s15;s26;s27;s2;s2;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;s25;s26;s27;s29;s30;s31;s32;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.9756,6.4196,0;5.4999,4.2458,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;6.8271,7.3262,0;5.9423,5.2726,0;4.5332,5.3928,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.1456,6.8898,0;5.9922,4.3338,0;

Duplicates ChEBI188997

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.sdf

Formula	C₂₇H₄₆O₅
MW	450.66
InChIKey	YNZRNENZMVIPBX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.56
PSA	97.99
MR	127.774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.40929
PM7_Total_Energy_ev	-5416.27329
PM7_Electronic_Energy_ev	-54899.41058
PM7_Dipole_Debye	5.76398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	454.94
PM7_COSMO_Volue_cubic_ang	589.42
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	10.657
PM7_Global_Hardness_ev	5.3285
PM7_Global_Softness_ev	0.18767007600638078
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.332125
PM7_Electrophilicity_ev	1.8795252181664635
OPENEYE_Name	(2~{R},3~{S},5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{R})-17-[(1~{S},2~{R},3~{R})-2,3-dihydroxy-1,5-dimethyl-hexyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILES	C1(=O)CC2C3CCC(C3(CCC2C4(C1CC(C(C4)O)O)C)C)C(C)C(C(CC(C)C)O)O
Canonical_SMILES	CC(C[C@H]([C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)O)O)C
InChI	1/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3
InChI_3D	1S/C27H46O5/c1-14(2)10-23(30)25(32)15(3)17-6-7-18-16-11-21(28)20-12-22(29)24(31)13-27(20,5)19(16)8-9-26(17,18)4/h14-20,22-25,29-32H,6-13H2,1-5H3/t15-,16-,17+,18-,19-,20+,22-,23+,24+,25+,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,20,18,19,5,3,4,6,23,2,7,8,25,24,10,13,11,12,9,1,14,26,15,27,16,17,28,29,31,30,32/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s3s10;s4s10;s5;s7;s8s14;s6s11s13;s8s9s12;s16;s17;;;;;s13s20;s21s22s23;s23;s24s26;d1;s14;s15;s26;s27;s2;s2;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;s25;s26;s27;s29;s30;s31;s32;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;0,1.0056,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;5.6201,5.655,0;4.8555,5.0105,0;2.6036,-1.4989,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.9756,6.4196,0;5.4999,4.2458,0;3.9673,.0885,0;3.6452,-.4678,0;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;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5016,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;6.8271,7.3262,0;5.9423,5.2726,0;4.5332,5.3928,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.1456,6.8898,0;5.9922,4.3338,0;
Duplicates	ChEBI188997
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188997.sdf