CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6991 (3177)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey CFWFJIRDZVFKJB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

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 3.01

logP 3.8129

PSA 66.76

MR 103.646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.71193

PM7_Total_Energy_ev -4247.00976

PM7_Electronic_Energy_ev -37541.27444

PM7_Dipole_Debye 5.31331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 0.283

PM7_COSMO_Area_square_ang 390.42

PM7_COSMO_Volue_cubic_ang 482.64

PM7_Electron_Affinity_ev -0.283

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 9.852

PM7_Global_Hardness_ev 4.926

PM7_Global_Softness_ev 0.20300446609825415

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.2315

PM7_Electrophilicity_ev 2.1881292123426714

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

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

InChI 1/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3

InChI_3D 1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1

AuxInfo 1/0/N:13,14,15,11,12,18,19,6,8,2,17,16,3,7,20,21,4,1,5,9,10,25,22,24,23/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s3;s1;s1;s6;s8;s9;s4;s10;;;;s2;s10;s17;s18;s4s13s14;s5s15s19;d5;s7s10;s9;s16;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;/rC:-.6197,.7929,0;-1.5969,.5805,0;5.2974,.2194,0;5.2901,-.7805,0;6.1671,.713,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;6.1524,-1.2869,0;1.8289,3.4507,0;3.5507,-1.7678,0;3.9268,-.4045,0;7.1744,1.7056,0;-1.9015,-.372,0;3.1746,1.7351,0;4.1745,1.7277,0;5.1745,1.7204,0;4.4204,-1.2741,0;6.1745,1.713,0;7.0294,.2067,0;.5218,2.194,0;2.5465,1.195,0;-2.2062,-1.3244,0;-1.9332,.9505,0;4.8663,.4726,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.4538,-.2292,0;.89,-.4936,0;1.9493,.3745,0;6.4056,-.8557,0;5.8992,-1.7181,0;6.5835,-1.5401,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;3.3039,-1.3329,0;3.7975,-2.2026,0;3.1158,-2.0146,0;3.4919,-.6513,0;4.3616,-.1577,0;3.68,.0304,0;7.1708,1.2057,0;7.1781,2.2056,0;7.6744,1.702,0;-1.4253,-.5243,0;-2.3778,-.2197,0;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;4.6672,-1.709,0;6.1782,2.213,0;2.9572,.9099,0;-1.8699,-1.6945,0;

Duplicates ChEBI6991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	CFWFJIRDZVFKJB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
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	3.01
logP	3.8129
PSA	66.76
MR	103.646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.71193
PM7_Total_Energy_ev	-4247.00976
PM7_Electronic_Energy_ev	-37541.27444
PM7_Dipole_Debye	5.31331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	0.283
PM7_COSMO_Area_square_ang	390.42
PM7_COSMO_Volue_cubic_ang	482.64
PM7_Electron_Affinity_ev	-0.283
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	9.852
PM7_Global_Hardness_ev	4.926
PM7_Global_Softness_ev	0.20300446609825415
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.2315
PM7_Electrophilicity_ev	2.1881292123426714
OPENEYE_Name	(~{E},6~{R})-9-[(2~{S},3~{R},6~{E})-3-hydroxy-6-(2-hydroxyethylidene)-2-methyl-oxepan-2-yl]-2,3,6-trimethyl-non-3-en-5-one
SMILES	C1(=CCO)CCC(C(OC1)(C)CCCC(C(=O)C=C(C)C(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)C)O
InChI	1/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3
InChI_3D	1S/C21H36O4/c1-15(2)17(4)13-19(23)16(3)7-6-11-21(5)20(24)9-8-18(10-12-22)14-25-21/h10,13,15-16,20,22,24H,6-9,11-12,14H2,1-5H3/b17-13+,18-10+/t16-,20-,21+/m1/s1
AuxInfo	1/0/N:13,14,15,11,12,18,19,6,8,2,17,16,3,7,20,21,4,1,5,9,10,25,22,24,23/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s3;s1;s1;s6;s8;s9;s4;s10;;;;s2;s10;s17;s18;s4s13s14;s5s15s19;d5;s7s10;s9;s16;s2;s3;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s24;s25;/rC:-.6197,.7929,0;-1.5969,.5805,0;5.2974,.2194,0;5.2901,-.7805,0;6.1671,.713,0;;-.3849,1.7722,0;1.0058,-.0072,0;1.6419,.7688,0;1.4246,1.748,0;6.1524,-1.2869,0;1.8289,3.4507,0;3.5507,-1.7678,0;3.9268,-.4045,0;7.1744,1.7056,0;-1.9015,-.372,0;3.1746,1.7351,0;4.1745,1.7277,0;5.1745,1.7204,0;4.4204,-1.2741,0;6.1745,1.713,0;7.0294,.2067,0;.5218,2.194,0;2.5465,1.195,0;-2.2062,-1.3244,0;-1.9332,.9505,0;4.8663,.4726,0;.1073,-.4883,0;-.4524,-.2129,0;-.8849,1.7781,0;-.49,2.261,0;1.4538,-.2292,0;.89,-.4936,0;1.9493,.3745,0;6.4056,-.8557,0;5.8992,-1.7181,0;6.5835,-1.5401,0;1.3424,3.5662,0;2.3153,3.3352,0;1.9444,3.9371,0;3.3039,-1.3329,0;3.7975,-2.2026,0;3.1158,-2.0146,0;3.4919,-.6513,0;4.3616,-.1577,0;3.68,.0304,0;7.1708,1.2057,0;7.1781,2.2056,0;7.6744,1.702,0;-1.4253,-.5243,0;-2.3778,-.2197,0;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;4.6672,-1.709,0;6.1782,2.213,0;2.9572,.9099,0;-1.8699,-1.6945,0;
Duplicates	ChEBI6991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6991.sdf