CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195179_t1 (108372)

Formula C₂₁H₃₀O₅

MW 362.46

InChIKey JLHSSQRIOGSKOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.7816

PSA 94.83

MR 97.5344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.68649

PM7_Total_Energy_ev -4461.26999

PM7_Electronic_Energy_ev -39870.40445

PM7_Dipole_Debye 4.08288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.855

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 342.08

PM7_COSMO_Volue_cubic_ang 443.16

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.855

PM7_Energy_Gap_ev 9.742

PM7_Global_Hardness_ev 4.871

PM7_Global_Softness_ev 0.20529665366454528

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.21775

PM7_Electrophilicity_ev 2.549810716485321

OPENEYE_Name (2~{S})-2-hydroxy-2-[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-13-(hydroxymethyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(C=O)O)O)CO

Canonical_SMILES O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(CO)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O

InChI 1/C21H30O5/c1-19-7-4-14(24)10-13(19)2-3-15-16(19)5-8-20(12-23)17(15)6-9-21(20,26)18(25)11-22/h10-11,15-18,23,25-26H,2-9,12H2,1H3

InChI_3D 1S/C21H30O5/c1-19-7-4-14(24)10-13(19)2-3-15-16(19)5-8-20(12-23)17(15)6-9-21(20,26)18(25)11-22/h10-11,15-18,23,25-26H,2-9,12H2,1H3/t15-,16+,17+,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,5,7,6,10,9,8,12,11,1,20,21,2,3,13,14,15,4,16,18,17,25,26,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s2s8s14;s4s11;s12s15s17;s16;s4;s18;d3;s4;s17;d20;s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s21;s21;s23;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;3.4464,5.1306,0;5.2163,2.0206,0;-.8653,-.5013,0;4.8555,5.0105,0;6.3461,4.3663,0;3.7863,6.071,0;4.7185,1.1533,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.4764,1.5071,0;2.6027,1.0123,0;3.9151,1.7591,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;2.9541,5.0427,0;5.6499,1.7717,0;5.4652,2.4542,0;4.7675,5.5027,0;6.8384,4.2786,0;4.9696,.7209,0;

Duplicates ChEBI195179_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.sdf

Formula	C₂₁H₃₀O₅
MW	362.46
InChIKey	JLHSSQRIOGSKOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.7816
PSA	94.83
MR	97.5344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.68649
PM7_Total_Energy_ev	-4461.26999
PM7_Electronic_Energy_ev	-39870.40445
PM7_Dipole_Debye	4.08288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.855
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	342.08
PM7_COSMO_Volue_cubic_ang	443.16
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.855
PM7_Energy_Gap_ev	9.742
PM7_Global_Hardness_ev	4.871
PM7_Global_Softness_ev	0.20529665366454528
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.21775
PM7_Electrophilicity_ev	2.549810716485321
OPENEYE_Name	(2~{S})-2-hydroxy-2-[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-hydroxy-13-(hydroxymethyl)-10-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]acetaldehyde
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(C=O)O)O)CO
Canonical_SMILES	O=C[C@H]([C@@]1(O)CC[C@@H]2[C@]1(CO)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H30O5/c1-19-7-4-14(24)10-13(19)2-3-15-16(19)5-8-20(12-23)17(15)6-9-21(20,26)18(25)11-22/h10-11,15-18,23,25-26H,2-9,12H2,1H3
InChI_3D	1S/C21H30O5/c1-19-7-4-14(24)10-13(19)2-3-15-16(19)5-8-20(12-23)17(15)6-9-21(20,26)18(25)11-22/h10-11,15-18,23,25-26H,2-9,12H2,1H3/t15-,16+,17+,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,5,7,6,10,9,8,12,11,1,20,21,2,3,13,14,15,4,16,18,17,25,26,22,23,24/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s2s8s14;s4s11;s12s15s17;s16;s4;s18;d3;s4;s17;d20;s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s21;s21;s23;s24;s26;/rC:.8679,-.4977,0;1.7371,0,0;;4.0908,4.366,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;3.4464,5.1306,0;5.2163,2.0206,0;-.8653,-.5013,0;4.8555,5.0105,0;6.3461,4.3663,0;3.7863,6.071,0;4.7185,1.1533,0;.8677,-.9977,0;3.7085,4.0437,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;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;3.4764,1.5071,0;2.6027,1.0123,0;3.9151,1.7591,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;2.9541,5.0427,0;5.6499,1.7717,0;5.4652,2.4542,0;4.7675,5.5027,0;6.8384,4.2786,0;4.9696,.7209,0;
Duplicates	ChEBI195179_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195179_t1.sdf