CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5542 (2340)

Formula C₂₂H₃₆O₇

MW 412.52

InChIKey NXCYBYJXCJWMRY-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 1

Chiral_Centers 10

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 0.7391

PSA 127.45

MR 106.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.07567

PM7_Total_Energy_ev -5256.8087

PM7_Electronic_Energy_ev -52803.88461

PM7_Dipole_Debye 3.28288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.916

PM7_LUMO_Energy_ev 1.109

PM7_COSMO_Area_square_ang 361.46

PM7_COSMO_Volue_cubic_ang 498.7

PM7_Electron_Affinity_ev -1.109

PM7_Ionization_Energy_ev 9.916

PM7_Energy_Gap_ev 11.025

PM7_Global_Hardness_ev 5.5125

PM7_Global_Softness_ev 0.18140589569160998

PM7_Chemical_Potential_ev -4.4035

PM7_Electronigativity_ev 4.4035

PM7_Back_Donation_Energy_ev -1.378125

PM7_Electrophilicity_ev 1.7588038321995465

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

SMILES C(=O)(C)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O

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

InChI 1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3

InChI_3D 1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1

AuxInfo 1/0/N:18,19,20,21,22,2,3,4,5,6,1,7,8,9,10,11,12,15,16,17,13,14,23,24,25,27,28,26,29/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s3;s4;s4;s5;s7;s5s6s8s12;s9s11;s10s14;s6s7;s8s9;s1;s15;s15;s16;s17;d1;s10;s11;s14;s16;s17;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:.1277,6.3117,0;-.6467,5.137,0;-.1482,4.2693,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-1.652,5.137,0;-.6489,3.4037,0;-.2223,1.6239,0;;-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;-.0101,2.6142,0;.8976,6.9499,0;-1.0704,-.8178,0;-2.7461,.1248,0;-3.5894,4.6572,0;1.575,1.8727,0;-.8099,6.6593,0;.9259,-.3778,0;-3.8025,1.5998,0;-.2531,.7105,0;-3.0159,6.4745,0;1.0684,3.9923,0;.2955,5.3258,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;.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;-1.7429,5.6287,0;-.8634,2.952,0;-.6155,1.9328,0;-.1395,-.4801,0;-2.1594,1.1257,0;-.6896,3.8643,0;.5785,7.3348,0;1.2167,6.5649,0;1.2825,7.269,0;-1.569,-.7811,0;-.5717,-.8545,0;-1.1071,-1.3165,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;-3.5302,4.1607,0;-3.6485,5.1537,0;-4.0859,4.5981,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;.9937,-.8732,0;-4.049,1.1648,0;-.2375,.2107,0;-2.6554,6.821,0;1.5635,3.9223,0;

Duplicates ChEBI5542;ChEBI182763

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.sdf

Formula	C₂₂H₃₆O₇
MW	412.52
InChIKey	NXCYBYJXCJWMRY-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	1
Chiral_Centers	10
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	0.7391
PSA	127.45
MR	106.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.07567
PM7_Total_Energy_ev	-5256.8087
PM7_Electronic_Energy_ev	-52803.88461
PM7_Dipole_Debye	3.28288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.916
PM7_LUMO_Energy_ev	1.109
PM7_COSMO_Area_square_ang	361.46
PM7_COSMO_Volue_cubic_ang	498.7
PM7_Electron_Affinity_ev	-1.109
PM7_Ionization_Energy_ev	9.916
PM7_Energy_Gap_ev	11.025
PM7_Global_Hardness_ev	5.5125
PM7_Global_Softness_ev	0.18140589569160998
PM7_Chemical_Potential_ev	-4.4035
PM7_Electronigativity_ev	4.4035
PM7_Back_Donation_Energy_ev	-1.378125
PM7_Electrophilicity_ev	1.7588038321995465
OPENEYE_Name	[(1~{S},3~{R},4~{R},6~{S},8~{S},9~{R},10~{R},13~{R},14~{R},16~{R})-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.0^{1,10}.0^{4,8}]hexadecanyl] acetate
SMILES	C(=O)(C)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O
Canonical_SMILES	CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O
InChI	1/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3
InChI_3D	1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
AuxInfo	1/0/N:18,19,20,21,22,2,3,4,5,6,1,7,8,9,10,11,12,15,16,17,13,14,23,24,25,27,28,26,29/E:(2,3)/rA:65cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s2;s3;s4;s4;s5;s7;s5s6s8s12;s9s11;s10s14;s6s7;s8s9;s1;s15;s15;s16;s17;d1;s10;s11;s14;s16;s17;s1s12;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s26;s27;s28;/rC:.1277,6.3117,0;-.6467,5.137,0;-.1482,4.2693,0;.4786,.8927,0;-2.2857,2.602,0;-2.6014,3.7702,0;-1.652,5.137,0;-.6489,3.4037,0;-.2223,1.6239,0;;-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;-.0101,2.6142,0;.8976,6.9499,0;-1.0704,-.8178,0;-2.7461,.1248,0;-3.5894,4.6572,0;1.575,1.8727,0;-.8099,6.6593,0;.9259,-.3778,0;-3.8025,1.5998,0;-.2531,.7105,0;-3.0159,6.4745,0;1.0684,3.9923,0;.2955,5.3258,0;-.7332,5.6295,0;-.1766,5.3073,0;.2354,4.59,0;.2344,3.9474,0;.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;-1.7429,5.6287,0;-.8634,2.952,0;-.6155,1.9328,0;-.1395,-.4801,0;-2.1594,1.1257,0;-.6896,3.8643,0;.5785,7.3348,0;1.2167,6.5649,0;1.2825,7.269,0;-1.569,-.7811,0;-.5717,-.8545,0;-1.1071,-1.3165,0;-2.7305,-.3749,0;-2.7618,.6246,0;-3.2459,.1092,0;-3.5302,4.1607,0;-3.6485,5.1537,0;-4.0859,4.5981,0;1.7869,2.3256,0;1.3632,1.4198,0;2.0279,1.6608,0;.9937,-.8732,0;-4.049,1.1648,0;-.2375,.2107,0;-2.6554,6.821,0;1.5635,3.9223,0;
Duplicates	ChEBI5542;ChEBI182763
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5542.sdf