CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182124_s0 (97381)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey XLWWERNKTLITEF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

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 3.98

logP 4.9516

PSA 46.53

MR 93.8508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.90292

PM7_Total_Energy_ev -3775.6918

PM7_Electronic_Energy_ev -34785.09514

PM7_Dipole_Debye 3.04985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 316.99

PM7_COSMO_Volue_cubic_ang 426.23

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 10.187

PM7_Global_Hardness_ev 5.0935

PM7_Global_Softness_ev 0.19632865416707568

PM7_Chemical_Potential_ev -4.0845

PM7_Electronigativity_ev 4.0845

PM7_Back_Donation_Energy_ev -1.273375

PM7_Electrophilicity_ev 1.6376892362815354

OPENEYE_Name 2-[(2'~{R},4~{a}~{R},8~{R},8~{a}~{S})-2',4,4,7,8~{a}-pentamethylspiro[2,3,4~{a},5-tetrahydro-1~{H}-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid

SMILES C1=C(C2(CCC(O2)(C)CC(=O)O)C3(CCCC(C3C1)(C)C)C)C

Canonical_SMILES OC(=O)C[C@@]1(C)CC[C@@]2(O1)C(=CC[C@H]1[C@]2(C)CCCC1(C)C)C

InChI 1/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19+,20-/m1/s1

AuxInfo 1/1/N:15,17,18,19,16,5,1,4,8,7,9,6,20,2,10,3,13,14,12,11,21,23,22/E:(2,3)(21,22)/F:15,17,18,19,16,5,1,4,8,7,9,6,20,2,10,3,13,14,12,11,23,21,22/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s5;s6;s4;s2s6;s7s10s11;s8s10;s9;s2;s12;s13;s13;s14;s3s14;d3;s11s14;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:3.4768,-.0204,0;3.4826,.9866,0;2.4171,5.7856,0;2.6011,-.516,0;.0051,1.0055,0;3.4296,2.0899,0;.8736,1.5067,0;;3.1232,3.0475,0;1.7367,-.0102,0;2.6136,1.5024,0;1.7426,.9968,0;.8635,-.5043,0;2.1176,3.052,0;5.0059,1.8481,0;2.6077,.4953,0;1.9784,-1.8532,0;-.2697,-1.8379,0;.4074,3.4233,0;2.3082,4.7916,0;3.3325,6.1883,0;1.8028,2.0971,0;1.6107,6.377,0;3.908,-.2735,0;2.9195,-.9015,0;2.2771,-.8968,0;-.4876,.9204,0;-.1651,1.4757,0;3.8873,2.2912,0;3.6777,1.6558,0;.5532,1.8905,0;1.1968,1.8882,0;-.1734,-.469,0;-.492,.0893,0;3.0732,3.545,0;3.6127,3.1493,0;1.3055,.2429,0;5.252,1.4128,0;4.7598,2.2833,0;5.4411,2.0942,0;2.8585,.9279,0;2.357,.0627,0;3.0403,.2445,0;2.3638,-1.5347,0;1.593,-2.1717,0;2.2969,-2.2386,0;.1113,-2.1616,0;-.5935,-2.2189,0;-.6507,-1.5141,0;.3014,2.9347,0;-.0812,3.5294,0;.5135,3.9119,0;2.8052,4.7371,0;1.8112,4.846,0;1.6652,6.874,0;

Duplicates ChEBI182124_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	XLWWERNKTLITEF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
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	3.98
logP	4.9516
PSA	46.53
MR	93.8508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.90292
PM7_Total_Energy_ev	-3775.6918
PM7_Electronic_Energy_ev	-34785.09514
PM7_Dipole_Debye	3.04985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	316.99
PM7_COSMO_Volue_cubic_ang	426.23
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	10.187
PM7_Global_Hardness_ev	5.0935
PM7_Global_Softness_ev	0.19632865416707568
PM7_Chemical_Potential_ev	-4.0845
PM7_Electronigativity_ev	4.0845
PM7_Back_Donation_Energy_ev	-1.273375
PM7_Electrophilicity_ev	1.6376892362815354
OPENEYE_Name	2-[(2'~{R},4~{a}~{R},8~{R},8~{a}~{S})-2',4,4,7,8~{a}-pentamethylspiro[2,3,4~{a},5-tetrahydro-1~{H}-naphthalene-8,5'-tetrahydrofuran]-2'-yl]acetic acid
SMILES	C1=C(C2(CCC(O2)(C)CC(=O)O)C3(CCCC(C3C1)(C)C)C)C
Canonical_SMILES	OC(=O)C[C@@]1(C)CC[C@@]2(O1)C(=CC[C@H]1[C@]2(C)CCCC1(C)C)C
InChI	1/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-14-7-8-15-17(2,3)9-6-10-19(15,5)20(14)12-11-18(4,23-20)13-16(21)22/h7,15H,6,8-13H2,1-5H3,(H,21,22)/t15-,18-,19+,20-/m1/s1
AuxInfo	1/1/N:15,17,18,19,16,5,1,4,8,7,9,6,20,2,10,3,13,14,12,11,21,23,22/E:(2,3)(21,22)/F:15,17,18,19,16,5,1,4,8,7,9,6,20,2,10,3,13,14,12,11,23,21,22/E:(2,3)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s5;s6;s4;s2s6;s7s10s11;s8s10;s9;s2;s12;s13;s13;s14;s3s14;d3;s11s14;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:3.4768,-.0204,0;3.4826,.9866,0;2.4171,5.7856,0;2.6011,-.516,0;.0051,1.0055,0;3.4296,2.0899,0;.8736,1.5067,0;;3.1232,3.0475,0;1.7367,-.0102,0;2.6136,1.5024,0;1.7426,.9968,0;.8635,-.5043,0;2.1176,3.052,0;5.0059,1.8481,0;2.6077,.4953,0;1.9784,-1.8532,0;-.2697,-1.8379,0;.4074,3.4233,0;2.3082,4.7916,0;3.3325,6.1883,0;1.8028,2.0971,0;1.6107,6.377,0;3.908,-.2735,0;2.9195,-.9015,0;2.2771,-.8968,0;-.4876,.9204,0;-.1651,1.4757,0;3.8873,2.2912,0;3.6777,1.6558,0;.5532,1.8905,0;1.1968,1.8882,0;-.1734,-.469,0;-.492,.0893,0;3.0732,3.545,0;3.6127,3.1493,0;1.3055,.2429,0;5.252,1.4128,0;4.7598,2.2833,0;5.4411,2.0942,0;2.8585,.9279,0;2.357,.0627,0;3.0403,.2445,0;2.3638,-1.5347,0;1.593,-2.1717,0;2.2969,-2.2386,0;.1113,-2.1616,0;-.5935,-2.2189,0;-.6507,-1.5141,0;.3014,2.9347,0;-.0812,3.5294,0;.5135,3.9119,0;2.8052,4.7371,0;1.8112,4.846,0;1.6652,6.874,0;
Duplicates	ChEBI182124_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182124_s0.sdf