CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2872 (874)

Formula C₂₃H₃₆O₆

MW 408.53

InChIKey VVXZWGWGAMWPOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.9344

PSA 107.22

MR 109.233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.81916

PM7_Total_Energy_ev -5083.76047

PM7_Electronic_Energy_ev -50670.95776

PM7_Dipole_Debye 4.68966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 1.074

PM7_COSMO_Area_square_ang 375.45

PM7_COSMO_Volue_cubic_ang 507.2

PM7_Electron_Affinity_ev -1.074

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.708

PM7_Global_Hardness_ev 5.354

PM7_Global_Softness_ev 0.1867762420620097

PM7_Chemical_Potential_ev -4.28

PM7_Electronigativity_ev 4.28

PM7_Back_Donation_Energy_ev -1.3385

PM7_Electrophilicity_ev 1.7107209562943593

OPENEYE_Name [(1~{S},3~{R},4~{R},6~{S},8~{S},10~{S},13~{R},14~{R},16~{R})-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylene-16-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl] propanoate

SMILES C1(=C)C2CCC3C(C2(CC(C4(C1CC(C4(C)C)O)O)O)CC3(C)O)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H](C3=C)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O

InChI 1/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3

InChI_3D 1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1

AuxInfo 1/0/N:22,2,19,20,21,23,4,5,6,7,8,1,9,11,10,12,13,3,14,17,18,15,16,25,26,24,28,27,29/E:(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;s1s4;s1s6;s5;s6;s7;s11;s7s8s9s14;s10s13;s12s16;s8s11;s17;s17;s18;;s3s22;d3;s12;s13;s16;s18;s3s14;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;s28;/rC:-.0101,2.6142,0;.9625,2.8466,0;.1277,6.3117,0;-.1482,4.2693,0;-.6467,5.137,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-.6489,3.4037,0;-.2223,1.6239,0;-1.652,5.137,0;;-2.0526,1.6142,0;-1.0518,4.209,0;-1.6574,3.3999,0;-1.1343,1.1832,0;-.997,.1795,0;-2.5964,4.7755,0;-1.1254,-1.5658,0;-2.7462,.1248,0;-4.3341,4.5685,0;1.6675,7.5881,0;.8976,6.9499,0;-.8099,6.6593,0;.9259,-.3778,0;-3.8025,1.5998,0;-.2531,.7105,0;-3.0159,6.4745,0;.2955,5.3258,0;1.105,3.3259,0;1.3063,2.4836,0;.2354,4.59,0;.2344,3.9474,0;-.7332,5.6295,0;-.1766,5.3073,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;-2.7255,3.2859,0;-3.0973,3.834,0;-.8634,2.952,0;-.6155,1.9328,0;-1.7429,5.6287,0;-.1395,-.4801,0;-2.1594,1.1257,0;-.6896,3.8643,0;-.6268,-1.6025,0;-1.6241,-1.5291,0;-1.1621,-2.0644,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;-4.275,4.072,0;-4.3932,5.065,0;-4.8306,4.5094,0;1.3484,7.973,0;1.9866,7.2031,0;2.0524,7.9072,0;1.2167,6.5649,0;.5785,7.3348,0;.9937,-.8732,0;-4.049,1.1648,0;-.2375,.2107,0;-2.6554,6.821,0;

Duplicates ChEBI2872

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.sdf

Formula	C₂₃H₃₆O₆
MW	408.53
InChIKey	VVXZWGWGAMWPOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.9344
PSA	107.22
MR	109.233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.81916
PM7_Total_Energy_ev	-5083.76047
PM7_Electronic_Energy_ev	-50670.95776
PM7_Dipole_Debye	4.68966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	1.074
PM7_COSMO_Area_square_ang	375.45
PM7_COSMO_Volue_cubic_ang	507.2
PM7_Electron_Affinity_ev	-1.074
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.708
PM7_Global_Hardness_ev	5.354
PM7_Global_Softness_ev	0.1867762420620097
PM7_Chemical_Potential_ev	-4.28
PM7_Electronigativity_ev	4.28
PM7_Back_Donation_Energy_ev	-1.3385
PM7_Electrophilicity_ev	1.7107209562943593
OPENEYE_Name	[(1~{S},3~{R},4~{R},6~{S},8~{S},10~{S},13~{R},14~{R},16~{R})-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylene-16-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl] propanoate
SMILES	C1(=C)C2CCC3C(C2(CC(C4(C1CC(C4(C)C)O)O)O)CC3(C)O)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H](C3=C)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O
InChI	1/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3
InChI_3D	1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1
AuxInfo	1/0/N:22,2,19,20,21,23,4,5,6,7,8,1,9,11,10,12,13,3,14,17,18,15,16,25,26,24,28,27,29/E:(3,4)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;;;s1s4;s1s6;s5;s6;s7;s11;s7s8s9s14;s10s13;s12s16;s8s11;s17;s17;s18;;s3s22;d3;s12;s13;s16;s18;s3s14;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;s26;s27;s28;/rC:-.0101,2.6142,0;.9625,2.8466,0;.1277,6.3117,0;-.1482,4.2693,0;-.6467,5.137,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-.6489,3.4037,0;-.2223,1.6239,0;-1.652,5.137,0;;-2.0526,1.6142,0;-1.0518,4.209,0;-1.6574,3.3999,0;-1.1343,1.1832,0;-.997,.1795,0;-2.5964,4.7755,0;-1.1254,-1.5658,0;-2.7462,.1248,0;-4.3341,4.5685,0;1.6675,7.5881,0;.8976,6.9499,0;-.8099,6.6593,0;.9259,-.3778,0;-3.8025,1.5998,0;-.2531,.7105,0;-3.0159,6.4745,0;.2955,5.3258,0;1.105,3.3259,0;1.3063,2.4836,0;.2354,4.59,0;.2344,3.9474,0;-.7332,5.6295,0;-.1766,5.3073,0;.8014,1.2746,0;.8921,.6116,0;-2.7347,2.3819,0;-2.6,2.9909,0;-2.7255,3.2859,0;-3.0973,3.834,0;-.8634,2.952,0;-.6155,1.9328,0;-1.7429,5.6287,0;-.1395,-.4801,0;-2.1594,1.1257,0;-.6896,3.8643,0;-.6268,-1.6025,0;-1.6241,-1.5291,0;-1.1621,-2.0644,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;-4.275,4.072,0;-4.3932,5.065,0;-4.8306,4.5094,0;1.3484,7.973,0;1.9866,7.2031,0;2.0524,7.9072,0;1.2167,6.5649,0;.5785,7.3348,0;.9937,-.8732,0;-4.049,1.1648,0;-.2375,.2107,0;-2.6554,6.821,0;
Duplicates	ChEBI2872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2872.sdf