CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185358 (99993)

Formula C₂₆H₄₄O₄

MW 420.63

InChIKey AAOYRDOLIWFRIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.3432

PSA 77.76

MR 121.805

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.53512

PM7_Total_Energy_ev -4970.81858

PM7_Electronic_Energy_ev -50249.22775

PM7_Dipole_Debye 6.1646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev 0.964

PM7_COSMO_Area_square_ang 432.76

PM7_COSMO_Volue_cubic_ang 555.67

PM7_Electron_Affinity_ev -0.964

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 10.791

PM7_Global_Hardness_ev 5.3955

PM7_Global_Softness_ev 0.18533963488091929

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.348875

PM7_Electrophilicity_ev 1.8198676906681495

OPENEYE_Name (6~{R})-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptan-3-one

SMILES C(=O)(CC)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

Canonical_SMILES CCC(=O)CC[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

InChI 1/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3

InChI_3D 1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1

AuxInfo 1/0/N:21,22,19,20,23,25,24,3,2,4,5,6,7,8,26,10,1,14,13,9,11,15,16,12,17,18,27,28,29,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;s1s21;s1;s24;s13s22s25;d1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:6.3847,6.2994,0;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;8.2656,5.6196,0;3.4464,5.1306,0;7.3251,5.9595,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;8.4356,6.0898,0;8.0956,5.1493,0;8.7358,5.4496,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4951,6.4297,0;7.1552,5.4893,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI185358

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.sdf

Formula	C₂₆H₄₄O₄
MW	420.63
InChIKey	AAOYRDOLIWFRIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.3432
PSA	77.76
MR	121.805
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.53512
PM7_Total_Energy_ev	-4970.81858
PM7_Electronic_Energy_ev	-50249.22775
PM7_Dipole_Debye	6.1646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	0.964
PM7_COSMO_Area_square_ang	432.76
PM7_COSMO_Volue_cubic_ang	555.67
PM7_Electron_Affinity_ev	-0.964
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	10.791
PM7_Global_Hardness_ev	5.3955
PM7_Global_Softness_ev	0.18533963488091929
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.348875
PM7_Electrophilicity_ev	1.8198676906681495
OPENEYE_Name	(6~{R})-6-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]heptan-3-one
SMILES	C(=O)(CC)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	CCC(=O)CC[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
InChI	1/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3
InChI_3D	1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
AuxInfo	1/0/N:21,22,19,20,23,25,24,3,2,4,5,6,7,8,26,10,1,14,13,9,11,15,16,12,17,18,27,28,29,30/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;s1s21;s1;s24;s13s22s25;d1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:6.3847,6.2994,0;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;8.2656,5.6196,0;3.4464,5.1306,0;7.3251,5.9595,0;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;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;8.4356,6.0898,0;8.0956,5.1493,0;8.7358,5.4496,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4951,6.4297,0;7.1552,5.4893,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI185358
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185358.sdf