CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188679 (102985)

Formula C₂₄H₃₁ClO₉

MW 498.96

InChIKey GVRHDMLVJZRFJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.4204

PSA 128.59

MR 119.916

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.66541

PM7_Total_Energy_ev -6290.53554

PM7_Electronic_Energy_ev -64382.20616

PM7_Dipole_Debye 3.00844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 406.91

PM7_COSMO_Volue_cubic_ang 568.71

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 10.058

PM7_Global_Hardness_ev 5.029

PM7_Global_Softness_ev 0.19884668920262477

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.25725

PM7_Electrophilicity_ev 2.5085035792404056

OPENEYE_Name [(1~{R},2~{R},3~{S},7~{S},8~{S},9~{R},10~{S},11~{R},13~{S},14~{S},17~{R})-2-acetoxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecan-7-yl] acetate

SMILES C1(=C)CCC(C2(C1C(C34C(C(=O)OC3C(C(=C)C(O4)C(C2O)O)Cl)C)OC(=O)C)C)OC(=O)C

Canonical_SMILES CC(=O)O[C@@H]1[C@H]2C(=C)CC[C@@H]([C@]2(C)[C@@H](O)[C@@H]([C@@H]2O[C@]31[C@H](OC(=O)[C@@H]3C)[C@H](C2=C)Cl)O)OC(=O)C

InChI 1/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3

InChI_3D 1S/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3/t11-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m0/s1

AuxInfo 1/0/N:4,5,23,21,22,24,8,9,1,2,13,6,7,15,10,12,17,11,18,16,14,3,19,20,34,26,27,30,31,25,32,33,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;s8;s1;s2;s2;s3;s12;s9;s10;s11;s17;s10s15s18;s13s14s16;s6;s7;s13;s19;d3;d6;d7;s3s14;s11s20;s17;s18;s6s15;s7s16;s12;s4;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:;4.2042,1.1489,0;.9095,1.4551,0;-.875,-1.5155,0;5.8864,1.6313,0;1.4622,4.0983,0;2.2405,-2.0478,0;-.5,.866,0;0,1.7321,0;1,0,0;3.9623,.1786,0;3.4849,1.8436,0;1.2841,.5279,0;2.5236,1.568,0;1,1.7321,0;1.9397,-.342,0;4.9599,.1089,0;4.8901,-.8887,0;1.5,.866,0;2.2817,.5977,0;1.2885,5.0831,0;1.8984,-2.9875,0;.3229,.2523,0;2.8406,-.2589,0;-.0608,1.697,0;2.4019,3.7562,0;3.2253,-1.8741,0;1.6756,2.0979,0;3.0011,-.097,0;6.7056,-.0132,0;4.8204,-1.8862,0;.6961,3.4555,0;1.5977,-1.2817,0;4.2939,2.4314,0;-.625,-1.9486,0;-1.375,-1.5155,0;6.2461,1.284,0;6.0074,2.1165,0;-.883,.5446,0;-.883,1.1874,0;-.4698,1.9031,0;.0868,2.2245,0;.9132,-.4924,0;4.0146,-.3186,0;3.2657,2.293,0;1.371,.0355,0;2.5932,2.0631,0;1.4698,1.9031,0;2.4095,-.513,0;4.9948,.6077,0;5.3889,-.9236,0;1.7809,5.1699,0;.7961,4.9962,0;1.2017,5.5755,0;2.3683,-3.1585,0;1.4286,-2.8164,0;1.7274,-3.4573,0;.4607,-.2284,0;-.1577,.1145,0;.1851,.7329,0;3.162,.1242,0;3.2236,-.5802,0;2.5192,-.6419,0;6.9852,.4013,0;4.371,-2.1054,0;

Duplicates ChEBI188679

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.sdf

Formula	C₂₄H₃₁ClO₉
MW	498.96
InChIKey	GVRHDMLVJZRFJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.4204
PSA	128.59
MR	119.916
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.66541
PM7_Total_Energy_ev	-6290.53554
PM7_Electronic_Energy_ev	-64382.20616
PM7_Dipole_Debye	3.00844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	406.91
PM7_COSMO_Volue_cubic_ang	568.71
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	10.058
PM7_Global_Hardness_ev	5.029
PM7_Global_Softness_ev	0.19884668920262477
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.25725
PM7_Electrophilicity_ev	2.5085035792404056
OPENEYE_Name	[(1~{R},2~{R},3~{S},7~{S},8~{S},9~{R},10~{S},11~{R},13~{S},14~{S},17~{R})-2-acetoxy-13-chloro-9,10-dihydroxy-8,17-dimethyl-4,12-dimethylene-16-oxo-15,18-dioxatetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecan-7-yl] acetate
SMILES	C1(=C)CCC(C2(C1C(C34C(C(=O)OC3C(C(=C)C(O4)C(C2O)O)Cl)C)OC(=O)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@H]1[C@H]2C(=C)CC[C@@H]([C@]2(C)[C@@H](O)[C@@H]([C@@H]2O[C@]31[C@H](OC(=O)[C@@H]3C)[C@H](C2=C)Cl)O)OC(=O)C
InChI	1/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3
InChI_3D	1S/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3/t11-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m0/s1
AuxInfo	1/0/N:4,5,23,21,22,24,8,9,1,2,13,6,7,15,10,12,17,11,18,16,14,3,19,20,34,26,27,30,31,25,32,33,28,29/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;;;s1;s8;s1;s2;s2;s3;s12;s9;s10;s11;s17;s10s15s18;s13s14s16;s6;s7;s13;s19;d3;d6;d7;s3s14;s11s20;s17;s18;s6s15;s7s16;s12;s4;s4;s5;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s30;s31;/rC:;4.2042,1.1489,0;.9095,1.4551,0;-.875,-1.5155,0;5.8864,1.6313,0;1.4622,4.0983,0;2.2405,-2.0478,0;-.5,.866,0;0,1.7321,0;1,0,0;3.9623,.1786,0;3.4849,1.8436,0;1.2841,.5279,0;2.5236,1.568,0;1,1.7321,0;1.9397,-.342,0;4.9599,.1089,0;4.8901,-.8887,0;1.5,.866,0;2.2817,.5977,0;1.2885,5.0831,0;1.8984,-2.9875,0;.3229,.2523,0;2.8406,-.2589,0;-.0608,1.697,0;2.4019,3.7562,0;3.2253,-1.8741,0;1.6756,2.0979,0;3.0011,-.097,0;6.7056,-.0132,0;4.8204,-1.8862,0;.6961,3.4555,0;1.5977,-1.2817,0;4.2939,2.4314,0;-.625,-1.9486,0;-1.375,-1.5155,0;6.2461,1.284,0;6.0074,2.1165,0;-.883,.5446,0;-.883,1.1874,0;-.4698,1.9031,0;.0868,2.2245,0;.9132,-.4924,0;4.0146,-.3186,0;3.2657,2.293,0;1.371,.0355,0;2.5932,2.0631,0;1.4698,1.9031,0;2.4095,-.513,0;4.9948,.6077,0;5.3889,-.9236,0;1.7809,5.1699,0;.7961,4.9962,0;1.2017,5.5755,0;2.3683,-3.1585,0;1.4286,-2.8164,0;1.7274,-3.4573,0;.4607,-.2284,0;-.1577,.1145,0;.1851,.7329,0;3.162,.1242,0;3.2236,-.5802,0;2.5192,-.6419,0;6.9852,.4013,0;4.371,-2.1054,0;
Duplicates	ChEBI188679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188679.sdf