CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34903_t1 (11338)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey IBWPLCGPBOHBMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 3.5282

PSA 54.37

MR 90.8778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.44313

PM7_Total_Energy_ev -3748.77407

PM7_Electronic_Energy_ev -32860.75321

PM7_Dipole_Debye 4.39237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.619

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 318.71

PM7_COSMO_Volue_cubic_ang 407.96

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.619

PM7_Energy_Gap_ev 9.282

PM7_Global_Hardness_ev 4.641

PM7_Global_Softness_ev 0.21547080370609784

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -1.16025

PM7_Electrophilicity_ev 2.669735401853049

OPENEYE_Name (5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-10,13,17-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione

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

Canonical_SMILES O=C1CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-15,23H,4-11H2,1-3H3

InChI_3D 1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14+,15+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,6,4,8,9,5,7,10,11,12,13,14,2,3,1,15,16,17,21,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s8;s9;s6;s8s12;s9s12;s2s7s13;s10s14;s11s16;s15;s16;s17;d3;d1;s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;.8676,-1.4977,0;6.3461,4.3663,0;2.1698,.2505,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;

Duplicates ChEBI34903_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	IBWPLCGPBOHBMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	3.5282
PSA	54.37
MR	90.8778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.44313
PM7_Total_Energy_ev	-3748.77407
PM7_Electronic_Energy_ev	-32860.75321
PM7_Dipole_Debye	4.39237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.619
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	318.71
PM7_COSMO_Volue_cubic_ang	407.96
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.619
PM7_Energy_Gap_ev	9.282
PM7_Global_Hardness_ev	4.641
PM7_Global_Softness_ev	0.21547080370609784
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-1.16025
PM7_Electrophilicity_ev	2.669735401853049
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-10,13,17-trimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4-dione
SMILES	C1(=O)C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C)O)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-15,23H,4-11H2,1-3H3
InChI_3D	1S/C20H30O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14+,15+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,6,4,8,9,5,7,10,11,12,13,14,2,3,1,15,16,17,21,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;;;s8;s9;s6;s8s12;s9s12;s2s7s13;s10s14;s11s16;s15;s16;s17;d3;d1;s17;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;.8676,-1.4977,0;6.3461,4.3663,0;2.1698,.2505,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;6.176,4.8365,0;
Duplicates	ChEBI34903_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34903_t1.sdf