CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10123_t0 (4667)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey XRDHAXIOHKTIGF-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 2.32

logP 3.5669

PSA 66.76

MR 98.8386

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.95431

PM7_Total_Energy_ev -4097.05923

PM7_Electronic_Energy_ev -35236.72008

PM7_Dipole_Debye 5.23788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 376.6

PM7_COSMO_Volue_cubic_ang 467.75

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 9.96

PM7_Global_Hardness_ev 4.98

PM7_Global_Softness_ev 0.20080321285140562

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.245

PM7_Electrophilicity_ev 1.865935843373494

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

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

Canonical_SMILES OC/C=C/1CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)CC=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/h7,11,16,19,21,23H,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/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/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;;d3;;s1;s1;s6;s8;s9;s4;s4;s10;;s2;s3s5;s10;s17;s18;s5s14s19;d5;s7s10;s9;s15;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.6197,.7929,0;-1.5969,.5805,0;4.4572,3.7257,0;4.4646,4.7257,0;6.1818,2.713,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;3.6022,5.2321,0;5.3343,5.2193,0;1.8289,3.4507,0;7.1744,1.7056,0;-1.9015,-.372,0;5.3195,3.2194,0;3.1746,1.7351,0;4.1745,1.7277,0;5.1745,1.7204,0;6.1745,1.713,0;7.0515,3.2066,0;.5218,2.194,0;2.7179,-.6113,0;-2.2062,-1.3244,0;-1.9332,.9505,0;4.0224,3.4789,0;.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;3.8554,5.6632,0;3.3491,4.8009,0;3.1711,5.4852,0;5.0874,5.6541,0;5.5811,4.7845,0;5.7691,5.4661,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;7.1781,2.2056,0;7.1708,1.2057,0;7.6744,1.702,0;-1.4253,-.5243,0;-2.3778,-.2197,0;5.0663,2.7882,0;5.5727,3.6505,0;3.1782,2.2351,0;3.1709,1.2351,0;4.1782,2.2277,0;4.1708,1.2278,0;5.1782,2.2204,0;5.1708,1.2204,0;6.1708,1.213,0;3.2131,-.5422,0;-1.8699,-1.6945,0;

Duplicates ChEBI10123_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	XRDHAXIOHKTIGF-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	2.32
logP	3.5669
PSA	66.76
MR	98.8386
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.95431
PM7_Total_Energy_ev	-4097.05923
PM7_Electronic_Energy_ev	-35236.72008
PM7_Dipole_Debye	5.23788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	376.6
PM7_COSMO_Volue_cubic_ang	467.75
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	9.96
PM7_Global_Hardness_ev	4.98
PM7_Global_Softness_ev	0.20080321285140562
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.245
PM7_Electrophilicity_ev	1.865935843373494
OPENEYE_Name	(6~{R})-9-[(2~{S},3~{R},6~{E})-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,6-dimethyl-non-2-en-5-one
SMILES	C1(=CCO)CCC(C(OC1)(C)CCCC(C(=O)CC=C(C)C)C)O
Canonical_SMILES	OC/C=C/1CC[C@H]([C@](OC1)(C)CCC[C@H](C(=O)CC=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/h7,11,16,19,21,23H,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/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/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;;d3;;s1;s1;s6;s8;s9;s4;s4;s10;;s2;s3s5;s10;s17;s18;s5s14s19;d5;s7s10;s9;s15;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:-.6197,.7929,0;-1.5969,.5805,0;4.4572,3.7257,0;4.4646,4.7257,0;6.1818,2.713,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;3.6022,5.2321,0;5.3343,5.2193,0;1.8289,3.4507,0;7.1744,1.7056,0;-1.9015,-.372,0;5.3195,3.2194,0;3.1746,1.7351,0;4.1745,1.7277,0;5.1745,1.7204,0;6.1745,1.713,0;7.0515,3.2066,0;.5218,2.194,0;2.7179,-.6113,0;-2.2062,-1.3244,0;-1.9332,.9505,0;4.0224,3.4789,0;.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;3.8554,5.6632,0;3.3491,4.8009,0;3.1711,5.4852,0;5.0874,5.6541,0;5.5811,4.7845,0;5.7691,5.4661,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;7.1781,2.2056,0;7.1708,1.2057,0;7.6744,1.702,0;-1.4253,-.5243,0;-2.3778,-.2197,0;5.0663,2.7882,0;5.5727,3.6505,0;3.1782,2.2351,0;3.1709,1.2351,0;4.1782,2.2277,0;4.1708,1.2278,0;5.1782,2.2204,0;5.1708,1.2204,0;6.1708,1.213,0;3.2131,-.5422,0;-1.8699,-1.6945,0;
Duplicates	ChEBI10123_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10123_t0.sdf