CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2288 (528)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey HHVQPBXBALLUDF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.6184

PSA 57.53

MR 125.451

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.15373

PM7_Total_Energy_ev -4825.55199

PM7_Electronic_Energy_ev -50142.10491

PM7_Dipole_Debye 4.94006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.752

PM7_LUMO_Energy_ev 0.984

PM7_COSMO_Area_square_ang 437.36

PM7_COSMO_Volue_cubic_ang 571.82

PM7_Electron_Affinity_ev -0.984

PM7_Ionization_Energy_ev 9.752

PM7_Energy_Gap_ev 10.736

PM7_Global_Hardness_ev 5.368

PM7_Global_Softness_ev 0.18628912071535023

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -1.342

PM7_Electrophilicity_ev 1.7901877794336811

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

SMILES C1(=O)CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCCC(C)C)C)O)O)C

Canonical_SMILES CC(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)CCC(=O)C2)C)C

InChI 1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3

InChI_3D 1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,6,5,2,4,3,7,8,27,26,9,1,13,10,11,14,15,12,16,17,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3s7;s5;s8;s10s11;s6;s7s12;s8;s4s9s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;d1;s14;s15;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;s24;s25;s25;s26;s27;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;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;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.8653,-.5013,0;4.0711,-1.643,0;2.3515,4.366,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;2.1045,2.4317,0;2.4257,2.9894,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;7.4716,6.5616,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI2288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	HHVQPBXBALLUDF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.6184
PSA	57.53
MR	125.451
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.15373
PM7_Total_Energy_ev	-4825.55199
PM7_Electronic_Energy_ev	-50142.10491
PM7_Dipole_Debye	4.94006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.752
PM7_LUMO_Energy_ev	0.984
PM7_COSMO_Area_square_ang	437.36
PM7_COSMO_Volue_cubic_ang	571.82
PM7_Electron_Affinity_ev	-0.984
PM7_Ionization_Energy_ev	9.752
PM7_Energy_Gap_ev	10.736
PM7_Global_Hardness_ev	5.368
PM7_Global_Softness_ev	0.18628912071535023
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-1.342
PM7_Electrophilicity_ev	1.7901877794336811
OPENEYE_Name	(5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-7,12-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCCC(C)C)C)O)O)C
Canonical_SMILES	CC(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)CCC(=O)C2)C)C
InChI	1/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3
InChI_3D	1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,6,5,2,4,3,7,8,27,26,9,1,13,10,11,14,15,12,16,17,28,29,30/E:(1,2)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s5;;;s3s7;s5;s8;s10s11;s6;s7s12;s8;s4s9s11;s10s13s15;s16;s17;;;;;s23;s23;s13s20s24;s21s22s25;d1;s14;s15;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;s24;s25;s25;s26;s27;s29;s30;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;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;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.8653,-.5013,0;4.0711,-1.643,0;2.3515,4.366,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;2.1045,2.4317,0;2.4257,2.9894,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;7.4716,6.5616,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI2288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2288.sdf