CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191934 (105649)

Formula C₂₄H₂₈O₆

MW 412.48

InChIKey YWUROUQKOJZPEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 4.2071

PSA 74.22

MR 111.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.16574

PM7_Total_Energy_ev -5097.10895

PM7_Electronic_Energy_ev -47215.22779

PM7_Dipole_Debye 2.37429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 400.01

PM7_COSMO_Volue_cubic_ang 489.74

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 2.8057726703406813

OPENEYE_Name (1~{R},6~{S},7~{R},9~{R},17~{S},18~{R})-14-hydroxy-9-methoxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2(10),4,12,14,16(20)-pentaen-3-one

SMILES c1c2c3c(c(c1O)C)C(C(OC3C4=C(O2)C5(C(=C(C4=O)C)C(C(O5)C)C)OC)C)C

Canonical_SMILES CO[C@@]12O[C@@H]([C@H](C1=C(C)C(=O)C1=C2Oc2cc(O)c(c3c2[C@H]1O[C@@H]([C@H]3C)C)C)C)C

InChI 1/C24H28O6/c1-9-13(5)28-22-18-16(8-15(25)11(3)17(9)18)29-23-19(22)21(26)12(4)20-10(2)14(6)30-24(20,23)27-7/h8-10,13-14,22,25H,1-7H3

InChI_3D 1S/C24H28O6/c1-9-13(5)28-22-18-16(8-15(25)11(3)17(9)18)29-23-19(22)21(26)12(4)20-10(2)14(6)30-24(20,23)27-7/h8-10,13-14,22,25H,1-7H3/t9-,10-,13-,14-,22-,24-/m1/s1

AuxInfo 1/0/N:20,21,18,19,22,23,24,1,13,14,4,8,15,16,6,5,2,3,7,9,11,12,10,17,29,25,30,27,26,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;;;d8;d7;s7s8;s3s7;s2;s9;s13;s14;s9s10;s4;s8;s13;s14;s15;s16;;d11;s5s10;s12s15;s16s17;s6;s17s24;s1;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:.8837,.4973,0;.8671,-1.5321,0;1.7478,-1.0241,0;-.0083,-1.0148,0;1.7535,-.0143,0;;3.5033,-1.0434,0;5.2746,-1.0442,0;5.2697,-.0259,0;3.5116,-.026,0;4.3875,-1.5539,0;2.628,-1.5271,0;.8667,-2.5431,0;6.1539,.4846,0;1.7449,-3.0539,0;6.1539,1.5057,0;4.3854,.4846,0;-.8789,-1.5069,0;6.1413,-1.543,0;.2644,-4.1862,0;7.8773,.7885,0;2.3867,-3.8208,0;6.1539,2.5057,0;2.0002,1.8534,0;4.3865,-2.5539,0;2.6393,.4871,0;2.6256,-2.5458,0;4.3854,1.5057,0;-.8612,.5083,0;2.8676,1.3556,0;.8885,.9973,0;2.6316,-1.0271,0;.3744,-2.4556,0;6.3249,.0148,0;1.4226,-3.4362,0;6.6539,1.5057,0;-.6328,-1.9421,0;-1.3141,-1.7529,0;-1.1249,-1.0716,0;6.3907,-1.1097,0;5.8919,-1.9764,0;6.5747,-1.7924,0;-.205,-4.0141,0;.7339,-4.3583,0;.0923,-4.6557,0;7.7905,1.2809,0;7.9641,.2961,0;8.3697,.8753,0;2.0033,-4.1417,0;2.7701,-3.4999,0;2.7076,-4.2042,0;5.6539,2.5057,0;6.6539,2.5057,0;6.1539,3.0057,0;1.7514,1.4197,0;1.5666,2.1022,0;2.2491,2.287,0;-1.2966,.2625,0;

Duplicates ChEBI191934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.sdf

Formula	C₂₄H₂₈O₆
MW	412.48
InChIKey	YWUROUQKOJZPEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	4.2071
PSA	74.22
MR	111.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.16574
PM7_Total_Energy_ev	-5097.10895
PM7_Electronic_Energy_ev	-47215.22779
PM7_Dipole_Debye	2.37429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	400.01
PM7_COSMO_Volue_cubic_ang	489.74
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	2.8057726703406813
OPENEYE_Name	(1~{R},6~{S},7~{R},9~{R},17~{S},18~{R})-14-hydroxy-9-methoxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-2(10),4,12,14,16(20)-pentaen-3-one
SMILES	c1c2c3c(c(c1O)C)C(C(OC3C4=C(O2)C5(C(=C(C4=O)C)C(C(O5)C)C)OC)C)C
Canonical_SMILES	CO[C@@]12O[C@@H]([C@H](C1=C(C)C(=O)C1=C2Oc2cc(O)c(c3c2[C@H]1O[C@@H]([C@H]3C)C)C)C)C
InChI	1/C24H28O6/c1-9-13(5)28-22-18-16(8-15(25)11(3)17(9)18)29-23-19(22)21(26)12(4)20-10(2)14(6)30-24(20,23)27-7/h8-10,13-14,22,25H,1-7H3
InChI_3D	1S/C24H28O6/c1-9-13(5)28-22-18-16(8-15(25)11(3)17(9)18)29-23-19(22)21(26)12(4)20-10(2)14(6)30-24(20,23)27-7/h8-10,13-14,22,25H,1-7H3/t9-,10-,13-,14-,22-,24-/m1/s1
AuxInfo	1/0/N:20,21,18,19,22,23,24,1,13,14,4,8,15,16,6,5,2,3,7,9,11,12,10,17,29,25,30,27,26,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;;;d8;d7;s7s8;s3s7;s2;s9;s13;s14;s9s10;s4;s8;s13;s14;s15;s16;;d11;s5s10;s12s15;s16s17;s6;s17s24;s1;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;/rC:.8837,.4973,0;.8671,-1.5321,0;1.7478,-1.0241,0;-.0083,-1.0148,0;1.7535,-.0143,0;;3.5033,-1.0434,0;5.2746,-1.0442,0;5.2697,-.0259,0;3.5116,-.026,0;4.3875,-1.5539,0;2.628,-1.5271,0;.8667,-2.5431,0;6.1539,.4846,0;1.7449,-3.0539,0;6.1539,1.5057,0;4.3854,.4846,0;-.8789,-1.5069,0;6.1413,-1.543,0;.2644,-4.1862,0;7.8773,.7885,0;2.3867,-3.8208,0;6.1539,2.5057,0;2.0002,1.8534,0;4.3865,-2.5539,0;2.6393,.4871,0;2.6256,-2.5458,0;4.3854,1.5057,0;-.8612,.5083,0;2.8676,1.3556,0;.8885,.9973,0;2.6316,-1.0271,0;.3744,-2.4556,0;6.3249,.0148,0;1.4226,-3.4362,0;6.6539,1.5057,0;-.6328,-1.9421,0;-1.3141,-1.7529,0;-1.1249,-1.0716,0;6.3907,-1.1097,0;5.8919,-1.9764,0;6.5747,-1.7924,0;-.205,-4.0141,0;.7339,-4.3583,0;.0923,-4.6557,0;7.7905,1.2809,0;7.9641,.2961,0;8.3697,.8753,0;2.0033,-4.1417,0;2.7701,-3.4999,0;2.7076,-4.2042,0;5.6539,2.5057,0;6.6539,2.5057,0;6.1539,3.0057,0;1.7514,1.4197,0;1.5666,2.1022,0;2.2491,2.287,0;-1.2966,.2625,0;
Duplicates	ChEBI191934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191934.sdf