CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38640 (12427)

Formula C₂₃H₃₀O₄

MW 370.49

InChIKey GOLXNESZZPUPJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.1719

PSA 52.6

MR 107.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.41894

PM7_Total_Energy_ev -4412.22055

PM7_Electronic_Energy_ev -40626.65221

PM7_Dipole_Debye 6.20528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 367.67

PM7_COSMO_Volue_cubic_ang 483.42

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.8145

PM7_Electronigativity_ev 4.8145

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.6987321283036443

OPENEYE_Name [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate

SMILES c1c(cc(c(c1C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C)C

Canonical_SMILES O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C

InChI 1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

InChI_3D 1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

AuxInfo 1/0/N:16,17,18,19,20,21,11,12,13,14,1,2,22,4,5,6,10,3,7,8,9,23,15,25,24,27,26/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s7;;;s11;s11;s12;s8s13s14;s4;s5;s6;;;;s10;s19s20s21s22;d9;d10;s9s15;s8s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.4989,2.1827,0;-2.53,.7871,0;-.806,.5919,0;-2.4169,1.7859,0;-.6929,1.5907,0;-1.7251,.185,0;;.9527,.3042,0;-.0051,-1.0001,0;2.481,2.1688,0;3.0781,-1.0001,0;3.073,0,0;2.1285,-1.3138,0;2.1203,.3042,0;1.5365,-.5078,0;-3.2203,2.3814,0;.2233,1.9914,0;-1.8377,-.8086,0;3.4224,5.0173,0;4.0581,3.754,0;2.1591,4.3816,0;2.7948,3.1183,0;3.1086,4.0678,0;-.817,-1.5838,0;3.1464,1.4223,0;.9445,-1.3138,0;1.5018,1.9658,0;-1.4426,2.6795,0;-2.989,.5888,0;3.5751,-.9454,0;3.1845,-1.4887,0;3.1745,.4896,0;3.5705,-.0497,0;2.3341,-1.7696,0;1.6968,-1.566,0;1.686,.552,0;2.3214,.762,0;-2.9226,2.7831,0;-3.518,1.9797,0;-3.622,2.6791,0;.4237,1.5333,0;.023,2.4495,0;.6814,2.1918,0;-1.3408,-.8649,0;-2.3345,-.7523,0;-1.8939,-1.3054,0;2.9477,5.1742,0;3.8972,4.8604,0;3.5793,5.492,0;4.215,4.2287,0;3.9012,3.2792,0;4.5329,3.5971,0;2.0022,3.9068,0;2.316,4.8563,0;1.6844,4.5385,0;3.2696,2.9614,0;2.3201,3.2752,0;

Duplicates ChEBI38640

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.sdf

Formula	C₂₃H₃₀O₄
MW	370.49
InChIKey	GOLXNESZZPUPJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.1719
PSA	52.6
MR	107.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.41894
PM7_Total_Energy_ev	-4412.22055
PM7_Electronic_Energy_ev	-40626.65221
PM7_Dipole_Debye	6.20528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	367.67
PM7_COSMO_Volue_cubic_ang	483.42
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.8145
PM7_Electronigativity_ev	4.8145
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.6987321283036443
OPENEYE_Name	[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3,3-dimethylbutanoate
SMILES	c1c(cc(c(c1C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C)C
Canonical_SMILES	O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C
InChI	1/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
InChI_3D	1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
AuxInfo	1/0/N:16,17,18,19,20,21,11,12,13,14,1,2,22,4,5,6,10,3,7,8,9,23,15,25,24,27,26/E:(2,3)(4,5,6)(7,8)(9,10)(11,12)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;d7;s7;;;s11;s11;s12;s8s13s14;s4;s5;s6;;;;s10;s19s20s21s22;d9;d10;s9s15;s8s10;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.4989,2.1827,0;-2.53,.7871,0;-.806,.5919,0;-2.4169,1.7859,0;-.6929,1.5907,0;-1.7251,.185,0;;.9527,.3042,0;-.0051,-1.0001,0;2.481,2.1688,0;3.0781,-1.0001,0;3.073,0,0;2.1285,-1.3138,0;2.1203,.3042,0;1.5365,-.5078,0;-3.2203,2.3814,0;.2233,1.9914,0;-1.8377,-.8086,0;3.4224,5.0173,0;4.0581,3.754,0;2.1591,4.3816,0;2.7948,3.1183,0;3.1086,4.0678,0;-.817,-1.5838,0;3.1464,1.4223,0;.9445,-1.3138,0;1.5018,1.9658,0;-1.4426,2.6795,0;-2.989,.5888,0;3.5751,-.9454,0;3.1845,-1.4887,0;3.1745,.4896,0;3.5705,-.0497,0;2.3341,-1.7696,0;1.6968,-1.566,0;1.686,.552,0;2.3214,.762,0;-2.9226,2.7831,0;-3.518,1.9797,0;-3.622,2.6791,0;.4237,1.5333,0;.023,2.4495,0;.6814,2.1918,0;-1.3408,-.8649,0;-2.3345,-.7523,0;-1.8939,-1.3054,0;2.9477,5.1742,0;3.8972,4.8604,0;3.5793,5.492,0;4.215,4.2287,0;3.9012,3.2792,0;4.5329,3.5971,0;2.0022,3.9068,0;2.316,4.8563,0;1.6844,4.5385,0;3.2696,2.9614,0;2.3201,3.2752,0;
Duplicates	ChEBI38640
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38640.sdf