CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180925_s0_t1 (96701)

Formula C₂₁H₃₀O₆

MW 378.46

InChIKey HYRKDEIQJNQWLQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.6067

PSA 115.06

MR 98.6962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.17594

PM7_Total_Energy_ev -4756.04198

PM7_Electronic_Energy_ev -43665.44762

PM7_Dipole_Debye 5.59306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 339.52

PM7_COSMO_Volue_cubic_ang 449.28

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 9.695

PM7_Global_Hardness_ev 4.8475

PM7_Global_Softness_ev 0.20629190304280556

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.211875

PM7_Electrophilicity_ev 2.512548762248582

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

SMILES C1=CC2(C(CC1=O)C(CC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)O)C

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

InChI 1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,10,12-18,24-27H,4,6-9H2,1-2H3

InChI_3D 1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,10,12-18,24-27H,4,6-9H2,1-2H3/t12-,13+,14-,15+,16+,17-,18-,19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,1,6,2,7,5,8,9,21,3,12,11,10,14,15,4,13,16,18,17,27,22,24,25,23,26/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s5;s6;s8s11;s12;s8s10;s9s13;s2s10s13;s4s7;s9s11s17;s16;s18;s4;d3;s4;s14;s15;s17;d21;s1;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,1.5135,0;;4.0908,4.366,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;3.7278,-1.8401,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8679,2.0135,0;3.7085,4.0437,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.2824,-.882,0;2.4257,2.9894,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;3.5565,-2.3099,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates ChEBI180925_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.sdf

Formula	C₂₁H₃₀O₆
MW	378.46
InChIKey	HYRKDEIQJNQWLQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.6067
PSA	115.06
MR	98.6962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.17594
PM7_Total_Energy_ev	-4756.04198
PM7_Electronic_Energy_ev	-43665.44762
PM7_Dipole_Debye	5.59306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	339.52
PM7_COSMO_Volue_cubic_ang	449.28
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	9.695
PM7_Global_Hardness_ev	4.8475
PM7_Global_Softness_ev	0.20629190304280556
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.211875
PM7_Electrophilicity_ev	2.512548762248582
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(5~{S},6~{S},8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-6,11,17-trihydroxy-10,13-dimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=CC2(C(CC1=O)C(CC3C2C(CC4(C3CCC4(C(C=O)O)O)C)O)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@@H]2C[C@@H]([C@@H]2[C@@]1(C)C=CC(=O)C2)O)O
InChI	1/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,10,12-18,24-27H,4,6-9H2,1-2H3
InChI_3D	1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,10,12-18,24-27H,4,6-9H2,1-2H3/t12-,13+,14-,15+,16+,17-,18-,19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,1,6,2,7,5,8,9,21,3,12,11,10,14,15,4,13,16,18,17,27,22,24,25,23,26/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;;s6;;;s5;s6;s8s11;s12;s8s10;s9s13;s2s10s13;s4s7;s9s11s17;s16;s18;s4;d3;s4;s14;s15;s17;d21;s1;s2;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,1.5135,0;;4.0908,4.366,0;.8679,-.4977,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.6037,-.4989,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;3.7278,-1.8401,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;-.4337,1.2543,0;.8679,2.0135,0;3.7085,4.0437,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.2824,-.882,0;2.4257,2.9894,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;3.5565,-2.3099,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	ChEBI180925_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180925_s0_t1.sdf