CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10123_t1 (4668)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey MGBDOIDUBPGHKF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.4228

PSA 66.76

MR 98.8386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.86106

PM7_Total_Energy_ev -4096.90208

PM7_Electronic_Energy_ev -34625.89508

PM7_Dipole_Debye 3.92316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev 0.083

PM7_COSMO_Area_square_ang 385.43

PM7_COSMO_Volue_cubic_ang 468.03

PM7_Electron_Affinity_ev -0.083

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 9.721

PM7_Global_Hardness_ev 4.8605

PM7_Global_Softness_ev 0.20574015019030964

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.215125

PM7_Electrophilicity_ev 2.3479586719473304

OPENEYE_Name (~{E},6~{R})-9-[(2~{S},3~{R},6~{E})-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,6-dimethyl-non-3-en-5-one

SMILES C1(=CCO)CCC(C(OC1)(C)CCCC(C(=O)C=CC(C)C)C)O

Canonical_SMILES OC/C=C/1CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)/C=C/C(C)C)C)O

InChI 1/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,9,11,15-16,19,21,23H,5-6,8,10,12-14H2,1-4H3

InChI_3D 1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,9,11,15-16,19,21,23H,5-6,8,10,12-14H2,1-4H3/b9-7+,17-11+/t16-,19-,20+/m1/s1

AuxInfo 1/0/N:11,12,14,13,18,19,3,6,16,8,2,17,15,7,4,20,1,5,9,10,24,21,23,22/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s1;s6;s8;s9;s4;s4;s10;;s2;w3s5;s10;s17;s18;s5s14s19;d5;s7s10;s9;s15;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.6197,.7929,0;-1.5969,.5805,0;6.2721,-.7878,0;7.1344,-1.2941,0;5.4171,.7186,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;6.628,-2.1565,0;7.6408,-.4318,0;1.8289,3.4507,0;6.4245,1.7112,0;-1.9015,-.372,0;6.2794,.2122,0;2.4246,1.7406,0;3.4245,1.7333,0;4.4245,1.7259,0;5.4245,1.7185,0;4.5474,.225,0;.5218,2.194,0;2.7179,-.6113,0;-2.2062,-1.3244,0;-1.9332,.9505,0;5.8372,-1.0346,0;7.5656,-1.5473,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;6.1969,-1.9033,0;7.0592,-2.4096,0;6.3748,-2.5876,0;8.0719,-.685,0;7.2096,-.1786,0;7.8939,-.0007,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;6.4208,1.2112,0;6.4281,2.2112,0;6.9245,1.7075,0;-1.4253,-.5243,0;-2.3778,-.2197,0;6.7143,.459,0;2.4283,2.2406,0;2.4209,1.2406,0;3.4282,2.2333,0;3.4209,1.2333,0;4.4282,2.2259,0;4.4208,1.2259,0;5.4282,2.2185,0;3.2131,-.5422,0;-1.8699,-1.6945,0;

Duplicates ChEBI10123_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	MGBDOIDUBPGHKF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.4228
PSA	66.76
MR	98.8386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.86106
PM7_Total_Energy_ev	-4096.90208
PM7_Electronic_Energy_ev	-34625.89508
PM7_Dipole_Debye	3.92316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	0.083
PM7_COSMO_Area_square_ang	385.43
PM7_COSMO_Volue_cubic_ang	468.03
PM7_Electron_Affinity_ev	-0.083
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	9.721
PM7_Global_Hardness_ev	4.8605
PM7_Global_Softness_ev	0.20574015019030964
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.215125
PM7_Electrophilicity_ev	2.3479586719473304
OPENEYE_Name	(~{E},6~{R})-9-[(2~{S},3~{R},6~{E})-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,6-dimethyl-non-3-en-5-one
SMILES	C1(=CCO)CCC(C(OC1)(C)CCCC(C(=O)C=CC(C)C)C)O
Canonical_SMILES	OC/C=C/1CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)/C=C/C(C)C)C)O
InChI	1/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,9,11,15-16,19,21,23H,5-6,8,10,12-14H2,1-4H3
InChI_3D	1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,9,11,15-16,19,21,23H,5-6,8,10,12-14H2,1-4H3/b9-7+,17-11+/t16-,19-,20+/m1/s1
AuxInfo	1/0/N:11,12,14,13,18,19,3,6,16,8,2,17,15,7,4,20,1,5,9,10,24,21,23,22/E:(1,2)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;s1;s1;s6;s8;s9;s4;s4;s10;;s2;w3s5;s10;s17;s18;s5s14s19;d5;s7s10;s9;s15;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.6197,.7929,0;-1.5969,.5805,0;6.2721,-.7878,0;7.1344,-1.2941,0;5.4171,.7186,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;6.628,-2.1565,0;7.6408,-.4318,0;1.8289,3.4507,0;6.4245,1.7112,0;-1.9015,-.372,0;6.2794,.2122,0;2.4246,1.7406,0;3.4245,1.7333,0;4.4245,1.7259,0;5.4245,1.7185,0;4.5474,.225,0;.5218,2.194,0;2.7179,-.6113,0;-2.2062,-1.3244,0;-1.9332,.9505,0;5.8372,-1.0346,0;7.5656,-1.5473,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.4538,-.2292,0;.89,-.4936,0;2.0942,.9819,0;6.1969,-1.9033,0;7.0592,-2.4096,0;6.3748,-2.5876,0;8.0719,-.685,0;7.2096,-.1786,0;7.8939,-.0007,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;6.4208,1.2112,0;6.4281,2.2112,0;6.9245,1.7075,0;-1.4253,-.5243,0;-2.3778,-.2197,0;6.7143,.459,0;2.4283,2.2406,0;2.4209,1.2406,0;3.4282,2.2333,0;3.4209,1.2333,0;4.4282,2.2259,0;4.4208,1.2259,0;5.4282,2.2185,0;3.2131,-.5422,0;-1.8699,-1.6945,0;
Duplicates	ChEBI10123_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t1.sdf