CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27709 (7775)

Formula C₂₁H₃₀O₅

MW 362.46

InChIKey VNLQNGYIXVTQRR-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 4

Unbranched_Chain 1

Chiral_Centers 8

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 0.84

logP 1.78

PSA 94.83

MR 97.5344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.02825

PM7_Total_Energy_ev -4461.72473

PM7_Electronic_Energy_ev -40153.62212

PM7_Dipole_Debye 3.85646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 343.6

PM7_COSMO_Volue_cubic_ang 446.88

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 2.856430939809926

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

SMILES C1=C2C(CCC3(C2(CCC3C(=O)C)O)C)C4(CC(C(CC4C1=O)O)O)C

Canonical_SMILES O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CC[C@@H]1C(=O)C)C

InChI 1/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3

InChI_3D 1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1

AuxInfo 1/0/N:19,21,20,5,6,8,7,1,9,10,4,13,11,2,12,3,14,15,18,17,16,23,22,24,25,26/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s4s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s4;s17;s18;d3;d4;s14;s15;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.3461,4.3663,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;2.6037,.5088,0;2.6036,-1.4989,0;7.3306,4.1908,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;4.8965,3.4102,0;-.4925,.0863,0;-.1728,1.4748,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;

Duplicates ChEBI27709

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.sdf

Formula	C₂₁H₃₀O₅
MW	362.46
InChIKey	VNLQNGYIXVTQRR-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	4
Unbranched_Chain	1
Chiral_Centers	8
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	0.84
logP	1.78
PSA	94.83
MR	97.5344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.02825
PM7_Total_Energy_ev	-4461.72473
PM7_Electronic_Energy_ev	-40153.62212
PM7_Dipole_Debye	3.85646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	343.6
PM7_COSMO_Volue_cubic_ang	446.88
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	2.856430939809926
OPENEYE_Name	(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-6-one
SMILES	C1=C2C(CCC3(C2(CCC3C(=O)C)O)C)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	O=C1C=C2[C@@H]([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CC[C@@H]1C(=O)C)C
InChI	1/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3
InChI_3D	1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13+,15+,17-,18+,19-,20-,21-/m1/s1
AuxInfo	1/0/N:19,21,20,5,6,8,7,1,9,10,4,13,11,2,12,3,14,15,18,17,16,23,22,24,25,26/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s4s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s4;s17;s18;d3;d4;s14;s15;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s25;s26;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;6.3461,4.3663,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;2.6037,.5088,0;2.6036,-1.4989,0;7.3306,4.1908,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;4.8965,3.4102,0;-.4925,.0863,0;-.1728,1.4748,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;
Duplicates	ChEBI27709
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27709.sdf