CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181066_s0 (96770)

Formula C₂₀H₃₀O₅

MW 350.45

InChIKey KHQNSSJNIXVKMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 1.9626

PSA 86.99

MR 95.2144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.19999

PM7_Total_Energy_ev -4337.05268

PM7_Electronic_Energy_ev -37963.29537

PM7_Dipole_Debye 8.12894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 345.71

PM7_COSMO_Volue_cubic_ang 443.64

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 3.105166628753412

OPENEYE_Name 4-[(1~{R})-2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1)C(CC2C(=C)CCC3C2(CCC(C3(C)CO)O)C)O

Canonical_SMILES OC[C@]1(C)[C@H](O)CC[C@]2([C@@H]1CCC(=C)[C@H]2C[C@H](C1=CCOC1=O)O)C

InChI 1/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3

InChI_3D 1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19-,20+/m1/s1

AuxInfo 1/0/N:5,16,17,7,8,9,1,10,6,18,19,4,2,11,20,12,13,3,14,15,24,25,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s4;s8;s9;s10s11s12;s12s13;s14;s15;s11;s15;s2s18;d3;s3s6;s13;s19;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.6006,-2.9796,0;-4.4976,-2.5376,0;.3118,.9518,0;-3.5331,-3.9831,0;-2.6331,-4.4315,0;-.1335,-2.7488,0;-1.0361,-2.3072,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-.0673,-3.7523,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;-1.9416,-5.7232,0;-2.1792,-1.6165,0;.3065,-5.5781,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6321,-3.3345,0;.9981,-6.3004,0;-2.3986,-.2194,0;.2934,-.4049,0;-4.5304,-2.0386,0;-4.9132,-2.8155,0;.5623,1.3845,0;.7682,.7476,0;-4.0302,-3.9285,0;-3.6741,-4.4628,0;-2.9289,-4.8347,0;-2.2861,-4.7914,0;.3636,-2.8025,0;.0054,-2.2684,0;-.7414,-1.9033,0;-1.3824,-1.9465,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;.1349,-4.2096,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-2.2381,-6.1258,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-.0546,-5.9239,0;.6677,-5.2323,0;-1.1862,-1.1027,0;1.9782,-3.6953,0;.8583,-6.7804,0;-2.3457,.2778,0;

Duplicates ChEBI181066_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.sdf

Formula	C₂₀H₃₀O₅
MW	350.45
InChIKey	KHQNSSJNIXVKMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	1.9626
PSA	86.99
MR	95.2144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.19999
PM7_Total_Energy_ev	-4337.05268
PM7_Electronic_Energy_ev	-37963.29537
PM7_Dipole_Debye	8.12894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	345.71
PM7_COSMO_Volue_cubic_ang	443.64
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	3.105166628753412
OPENEYE_Name	4-[(1~{R})-2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-1-hydroxy-ethyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1)C(CC2C(=C)CCC3C2(CCC(C3(C)CO)O)C)O
Canonical_SMILES	OC[C@]1(C)[C@H](O)CC[C@]2([C@@H]1CCC(=C)[C@H]2C[C@H](C1=CCOC1=O)O)C
InChI	1/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3
InChI_3D	1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19-,20+/m1/s1
AuxInfo	1/0/N:5,16,17,7,8,9,1,10,6,18,19,4,2,11,20,12,13,3,14,15,24,25,23,21,22/rA:55cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s4;s8;s9;s10s11s12;s12s13;s14;s15;s11;s15;s2s18;d3;s3s6;s13;s19;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.0015,0,0;-1.308,.9518,0;-3.6006,-2.9796,0;-4.4976,-2.5376,0;.3118,.9518,0;-3.5331,-3.9831,0;-2.6331,-4.4315,0;-.1335,-2.7488,0;-1.0361,-2.3072,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-.0673,-3.7523,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;-1.9416,-5.7232,0;-2.1792,-1.6165,0;.3065,-5.5781,0;-1.5903,-.8082,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.6321,-3.3345,0;.9981,-6.3004,0;-2.3986,-.2194,0;.2934,-.4049,0;-4.5304,-2.0386,0;-4.9132,-2.8155,0;.5623,1.3845,0;.7682,.7476,0;-4.0302,-3.9285,0;-3.6741,-4.4628,0;-2.9289,-4.8347,0;-2.2861,-4.7914,0;.3636,-2.8025,0;.0054,-2.2684,0;-.7414,-1.9033,0;-1.3824,-1.9465,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;.1349,-4.2096,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-2.2381,-6.1258,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-.0546,-5.9239,0;.6677,-5.2323,0;-1.1862,-1.1027,0;1.9782,-3.6953,0;.8583,-6.7804,0;-2.3457,.2778,0;
Duplicates	ChEBI181066_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181066_s0.sdf