CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182356_s0 (97513)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey WKKBRRFSRMDTJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.021

PSA 46.53

MR 92.8908

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.53254

PM7_Total_Energy_ev -3747.12737

PM7_Electronic_Energy_ev -31920.75685

PM7_Dipole_Debye 3.66313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 335.36

PM7_COSMO_Volue_cubic_ang 417.06

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 2.689002443901355

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

SMILES C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)CO)C

Canonical_SMILES OC[C@]1(C)CCC[C@@]2([C@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C

InChI 1/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3

InChI_3D 1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17+,19+,20+/m1/s1

AuxInfo 1/0/N:5,17,16,9,7,18,19,8,1,11,10,6,20,4,2,12,13,3,15,14,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s9;s4;s8;s10s12s13;s11s13;s14;s15;s2;s12s18;s15;d3;s3s6;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;-.0673,-3.7523,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;.3065,-5.5781,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-1.9416,-5.7232,0;-2.2592,1.2604,0;-.5007,1.5426,0;-2.5347,-6.5284,0;.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;.1349,-4.2096,0;.4182,-3.6329,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-.0546,-5.9239,0;.6677,-5.2323,0;.6523,-5.9392,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-3.0316,-6.4729,0;

Duplicates ChEBI182356_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	WKKBRRFSRMDTJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.021
PSA	46.53
MR	92.8908
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.53254
PM7_Total_Energy_ev	-3747.12737
PM7_Electronic_Energy_ev	-31920.75685
PM7_Dipole_Debye	3.66313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	335.36
PM7_COSMO_Volue_cubic_ang	417.06
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	2.689002443901355
OPENEYE_Name	4-[2-[(1~{R},4~{a}~{R},5~{R},8~{a}~{S})-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethyl]-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1)CCC2C(=C)CCC3C2(CCCC3(C)CO)C
Canonical_SMILES	OC[C@]1(C)CCC[C@@]2([C@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C
InChI	1/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3
InChI_3D	1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17+,19+,20+/m1/s1
AuxInfo	1/0/N:5,17,16,9,7,18,19,8,1,11,10,6,20,4,2,12,13,3,15,14,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;s1;s4;s7;;s9;s9;s4;s8;s10s12s13;s11s13;s14;s15;s2;s12s18;s15;d3;s3s6;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;/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;-.0673,-3.7523,0;-2.768,-2.4247,0;-1.8012,-3.8666,0;-1.8674,-2.8631,0;-.9038,-4.3142,0;-2.6973,-3.421,0;.3065,-5.5781,0;-1.5903,-.8082,0;-2.1792,-1.6165,0;-1.9416,-5.7232,0;-2.2592,1.2604,0;-.5007,1.5426,0;-2.5347,-6.5284,0;.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;.1349,-4.2096,0;.4182,-3.6329,0;-3.1141,-2.0639,0;-1.385,-3.5897,0;-2.4184,-3.8359,0;-2.9763,-3.006,0;-3.1123,-3.6999,0;-.0546,-5.9239,0;.6677,-5.2323,0;.6523,-5.9392,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.7751,-1.9109,0;-2.5833,-1.3221,0;-2.3442,-5.4267,0;-1.539,-6.0197,0;-3.0316,-6.4729,0;
Duplicates	ChEBI182356_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182356_s0.sdf