CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8390 (3769)

Formula C₂₀H₂₈O₄

MW 332.44

InChIKey OQLCWZJEAYGVQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.5962

PSA 44.76

MR 90.221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.48924

PM7_Total_Energy_ev -4015.79025

PM7_Electronic_Energy_ev -36214.94779

PM7_Dipole_Debye 4.79724

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev 0.752

PM7_COSMO_Area_square_ang 312.95

PM7_COSMO_Volue_cubic_ang 404.61

PM7_Electron_Affinity_ev -0.752

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 10.232

PM7_Global_Hardness_ev 5.116

PM7_Global_Softness_ev 0.19546520719311963

PM7_Chemical_Potential_ev -4.364

PM7_Electronigativity_ev 4.364

PM7_Back_Donation_Energy_ev -1.279

PM7_Electrophilicity_ev 1.861268178264269

OPENEYE_Name trimethyldispiro[BLAH]one

SMILES C1=COCC12CCC3(O2)C(CC4C5C3(CCCC5(C(=O)O4)C)C)C

Canonical_SMILES O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2

InChI 1/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3

InChI_3D 1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1

AuxInfo 1/0/N:18,19,20,4,6,7,5,8,1,2,9,10,12,13,11,3,15,16,14,17,21,22,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s4;s5;;;;s9;s9s11;s1s5s10;s3s6s11;s7s11;s8s12s16;s12;s15;s16;d3;s2s10;s3s13;s14s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.309,-.9511,0;2.7024,4.6215,0;4.2681,2.4208,0;2,0,0;4.0602,3.399,0;3.525,1.7517,0;2.309,.9511,0;.634,3.0388,0;1.309,-.9511,0;2.366,3.0388,0;.634,2.0388,0;1.5,3.5388,0;1,0,0;3.1092,3.708,0;2.5739,2.0607,0;1.5,1.5388,0;-1.0894,2.3427,0;4.2801,5.0085,0;2.9378,.3489,0;3.2024,5.4875,0;.5,-1.5388,0;1.7079,4.517,0;.691,.9511,0;-.2939,.4045,0;-.7845,-1.1056,0;4.7317,2.6081,0;4.5331,1.9968,0;2.4891,-.104,0;1.9477,-.4973,0;4.1298,3.8941,0;4.5599,3.4164,0;3.919,1.4438,0;3.2903,1.3102,0;2.559,1.3841,0;2.7658,.7477,0;.1416,2.952,0;.463,3.5087,0;1.7658,-.7477,0;1.559,-1.3841,0;1.933,2.7888,0;.463,1.569,0;1.0955,3.8327,0;-1.1763,1.8503,0;-1.5818,2.4296,0;-1.0026,2.8351,0;3.9086,5.343,0;4.6517,4.6739,0;4.6147,5.38,0;2.4487,.245,0;3.4269,.4529,0;3.0417,-.1401,0;

Duplicates ChEBI8390

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.sdf

Formula	C₂₀H₂₈O₄
MW	332.44
InChIKey	OQLCWZJEAYGVQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.5962
PSA	44.76
MR	90.221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.48924
PM7_Total_Energy_ev	-4015.79025
PM7_Electronic_Energy_ev	-36214.94779
PM7_Dipole_Debye	4.79724
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	0.752
PM7_COSMO_Area_square_ang	312.95
PM7_COSMO_Volue_cubic_ang	404.61
PM7_Electron_Affinity_ev	-0.752
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	10.232
PM7_Global_Hardness_ev	5.116
PM7_Global_Softness_ev	0.19546520719311963
PM7_Chemical_Potential_ev	-4.364
PM7_Electronigativity_ev	4.364
PM7_Back_Donation_Energy_ev	-1.279
PM7_Electrophilicity_ev	1.861268178264269
OPENEYE_Name	trimethyldispiro[BLAH]one
SMILES	C1=COCC12CCC3(O2)C(CC4C5C3(CCCC5(C(=O)O4)C)C)C
Canonical_SMILES	O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@]1([C@@H](C2)C)CC[C@]2(O1)COC=C2
InChI	1/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3
InChI_3D	1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3/t13-,14-,15+,17+,18+,19-,20-/m1/s1
AuxInfo	1/0/N:18,19,20,4,6,7,5,8,1,2,9,10,12,13,11,3,15,16,14,17,21,22,23,24/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s4;s5;;;;s9;s9s11;s1s5s10;s3s6s11;s7s11;s8s12s16;s12;s15;s16;d3;s2s10;s3s13;s14s17;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-.309,-.9511,0;2.7024,4.6215,0;4.2681,2.4208,0;2,0,0;4.0602,3.399,0;3.525,1.7517,0;2.309,.9511,0;.634,3.0388,0;1.309,-.9511,0;2.366,3.0388,0;.634,2.0388,0;1.5,3.5388,0;1,0,0;3.1092,3.708,0;2.5739,2.0607,0;1.5,1.5388,0;-1.0894,2.3427,0;4.2801,5.0085,0;2.9378,.3489,0;3.2024,5.4875,0;.5,-1.5388,0;1.7079,4.517,0;.691,.9511,0;-.2939,.4045,0;-.7845,-1.1056,0;4.7317,2.6081,0;4.5331,1.9968,0;2.4891,-.104,0;1.9477,-.4973,0;4.1298,3.8941,0;4.5599,3.4164,0;3.919,1.4438,0;3.2903,1.3102,0;2.559,1.3841,0;2.7658,.7477,0;.1416,2.952,0;.463,3.5087,0;1.7658,-.7477,0;1.559,-1.3841,0;1.933,2.7888,0;.463,1.569,0;1.0955,3.8327,0;-1.1763,1.8503,0;-1.5818,2.4296,0;-1.0026,2.8351,0;3.9086,5.343,0;4.6517,4.6739,0;4.6147,5.38,0;2.4487,.245,0;3.4269,.4529,0;3.0417,-.1401,0;
Duplicates	ChEBI8390
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8390.sdf