CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6560 (2902)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey OAWNDSFRANSMHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 1.4226

PSA 59.06

MR 68.5988

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.01225

PM7_Total_Energy_ev -3292.56235

PM7_Electronic_Energy_ev -24662.69016

PM7_Dipole_Debye 5.56333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.384

PM7_LUMO_Energy_ev -0.275

PM7_COSMO_Area_square_ang 261.51

PM7_COSMO_Volue_cubic_ang 315.98

PM7_Electron_Affinity_ev 0.275

PM7_Ionization_Energy_ev 10.384

PM7_Energy_Gap_ev 10.109

PM7_Global_Hardness_ev 5.0545

PM7_Global_Softness_ev 0.19784350578692256

PM7_Chemical_Potential_ev -5.3295

PM7_Electronigativity_ev 5.3295

PM7_Back_Donation_Energy_ev -1.263625

PM7_Electrophilicity_ev 2.809730957562568

OPENEYE_Name (1~{S},2~{S},6~{S},9~{R},10~{S},12~{R},14~{S})-10-hydroxy-9,14-dimethyl-5-methylene-3,13-dioxatetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan-4-one

SMILES C1(=C)C(=O)OC2C1CCC3(C2C4(C(O4)CC3O)C)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C

InChI 1/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3

InChI_3D 1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1

AuxInfo 1/0/N:3,14,15,4,5,6,1,7,11,9,10,8,2,12,13,19,16,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;;s1s4;;s6;s7s8;s6;s5s8s11;s8s9;s12;s13;d2;s2s10;s9s13;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:;-.309,-.9511,0;-.5878,.809,0;1.6691,.7431,0;2.6473,.5352,0;4.2435,-1.5748,0;1,0,0;2.2872,-1.159,0;3.5743,-2.3179,0;1.309,-.9511,0;3.9344,-.6237,0;2.9563,-.4158,0;2.5962,-2.11,0;3.2653,-1.3669,0;1.6451,-2.419,0;-1.2601,-1.2601,0;.5,-1.5388,0;2.9052,-3.0611,0;5.6674,-.3802,0;-1.085,.7568,0;-.3844,1.2658,0;1.2451,1.0081,0;1.8564,1.2067,0;2.6647,1.0349,0;3.1424,.6048,0;4.6849,-1.3401,0;4.5513,-1.9688,0;.7966,.4568,0;2.1327,-.6834,0;3.9459,-2.6525,0;.8335,-.7965,0;3.9519,-.124,0;2.7898,-1.5214,0;3.7408,-1.2124,0;3.4198,-1.8424,0;1.7996,-2.8946,0;1.4906,-1.9435,0;1.1696,-2.5735,0;5.8547,.0834,0;

Duplicates ChEBI6560

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	OAWNDSFRANSMHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	1.4226
PSA	59.06
MR	68.5988
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.01225
PM7_Total_Energy_ev	-3292.56235
PM7_Electronic_Energy_ev	-24662.69016
PM7_Dipole_Debye	5.56333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.384
PM7_LUMO_Energy_ev	-0.275
PM7_COSMO_Area_square_ang	261.51
PM7_COSMO_Volue_cubic_ang	315.98
PM7_Electron_Affinity_ev	0.275
PM7_Ionization_Energy_ev	10.384
PM7_Energy_Gap_ev	10.109
PM7_Global_Hardness_ev	5.0545
PM7_Global_Softness_ev	0.19784350578692256
PM7_Chemical_Potential_ev	-5.3295
PM7_Electronigativity_ev	5.3295
PM7_Back_Donation_Energy_ev	-1.263625
PM7_Electrophilicity_ev	2.809730957562568
OPENEYE_Name	(1~{S},2~{S},6~{S},9~{R},10~{S},12~{R},14~{S})-10-hydroxy-9,14-dimethyl-5-methylene-3,13-dioxatetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan-4-one
SMILES	C1(=C)C(=O)OC2C1CCC3(C2C4(C(O4)CC3O)C)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@]2(C)O[C@@H]2C[C@@H]1O)C
InChI	1/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3
InChI_3D	1S/C15H20O4/c1-7-8-4-5-14(2)9(16)6-10-15(3,19-10)12(14)11(8)18-13(7)17/h8-12,16H,1,4-6H2,2-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
AuxInfo	1/0/N:3,14,15,4,5,6,1,7,11,9,10,8,2,12,13,19,16,17,18/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;s4;;s1s4;;s6;s7s8;s6;s5s8s11;s8s9;s12;s13;d2;s2s10;s9s13;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s19;/rC:;-.309,-.9511,0;-.5878,.809,0;1.6691,.7431,0;2.6473,.5352,0;4.2435,-1.5748,0;1,0,0;2.2872,-1.159,0;3.5743,-2.3179,0;1.309,-.9511,0;3.9344,-.6237,0;2.9563,-.4158,0;2.5962,-2.11,0;3.2653,-1.3669,0;1.6451,-2.419,0;-1.2601,-1.2601,0;.5,-1.5388,0;2.9052,-3.0611,0;5.6674,-.3802,0;-1.085,.7568,0;-.3844,1.2658,0;1.2451,1.0081,0;1.8564,1.2067,0;2.6647,1.0349,0;3.1424,.6048,0;4.6849,-1.3401,0;4.5513,-1.9688,0;.7966,.4568,0;2.1327,-.6834,0;3.9459,-2.6525,0;.8335,-.7965,0;3.9519,-.124,0;2.7898,-1.5214,0;3.7408,-1.2124,0;3.4198,-1.8424,0;1.7996,-2.8946,0;1.4906,-1.9435,0;1.1696,-2.5735,0;5.8547,.0834,0;
Duplicates	ChEBI6560
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6560.sdf