CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3580 (1389)

Formula C₃₂H₃₂O₁₄

MW 640.6

InChIKey PONPPNYZKHNPKZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.36

logP 1.3698

PSA 207.72

MR 160.648

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -495.64953

PM7_Total_Energy_ev -8495.11383

PM7_Electronic_Energy_ev -91966.72573

PM7_Dipole_Debye 6.42038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.583

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 530.01

PM7_COSMO_Volue_cubic_ang 694.55

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 8.583

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 3.7414668103448276

OPENEYE_Name 3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

SMILES c1cc2c(c3c4c5c(c(ccc5oc(=O)c4c2O)C)c(=O)o3)c(c1)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)C)O)OC)O

Canonical_SMILES CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C

InChI 1/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3

InChI_3D 1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1

AuxInfo 1/0/N:29,30,31,32,1,2,5,3,4,12,25,26,6,15,13,10,7,8,9,11,21,22,16,19,23,14,20,24,17,18,27,28,41,42,39,40,43,33,34,46,37,38,35,44,36,45/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d6;;s8;s8;s9;s3d10;s4d8;s7d9;d5s7;s6d11;s10;s11;;;s19;s20;s20;s19;s21;s22;s23;s24;s12;s25;s26;;d17;d18;s13s18;s14s17;s26s27;s25s28;s16;s19;s21;s22;s23;s15s28;s24s27;s20s32;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;s43;/rC:;.8722,-.5039,0;6.0957,2.5573,0;6.1038,1.5444,0;.0015,1.0096,0;1.744,.0051,0;1.743,1.0139,0;4.3489,1.5292,0;3.4835,1.0215,0;4.3419,2.5344,0;3.4878,.0101,0;5.209,3.0555,0;5.2324,1.0319,0;2.6098,1.5194,0;.87,1.5131,0;2.6168,-.4964,0;3.4625,3.0297,0;4.3653,-.49,0;-1.6326,4.3556,0;2.4176,6.6412,0;-1.9783,3.4172,0;1.78,7.4116,0;2.0746,5.7018,0;-.6481,4.5312,0;-1.3329,2.6466,0;.7894,7.241,0;1.0839,5.5312,0;-.0027,3.7605,0;5.1944,4.0554,0;-2.851,1.776,0;-.194,7.4224,0;3.7106,8.167,0;3.4516,4.0296,0;4.3708,-1.49,0;5.239,.0208,0;2.6009,2.5193,0;.4363,6.2999,0;-.3418,2.8143,0;2.6194,-1.4964,0;-1.6326,6.1056,0;-3.4913,4.2966,0;1.1895,9.059,0;2.0694,3.9518,0;.8648,3.2631,0;.2179,5.0312,0;3.0641,7.4041,0;-.4332,-.2496,0;.8733,-1.0039,0;6.5262,2.8116,0;6.5388,1.2979,0;-.4315,1.2595,0;-2.1248,4.4434,0;2.8498,6.3899,0;-2.3004,3.0348,0;2.2145,7.6591,0;2.5668,5.614,0;-.8196,5.0008,0;-1.1642,2.1759,0;.7923,7.741,0;1.254,5.061,0;.3183,4.1439,0;4.6944,4.0481,0;5.6943,4.0627,0;5.1871,4.5553,0;-3.0997,2.2097,0;-2.6022,1.3423,0;-3.2847,1.5273,0;-.1033,7.9141,0;-.2847,6.9307,0;-.6857,7.5131,0;3.3292,8.4902,0;4.0921,7.8437,0;4.0339,8.5484,0;3.0531,-1.7453,0;-2.0656,6.3556,0;-3.925,4.0479,0;1.5128,9.4405,0;2.5016,3.7006,0;

Duplicates ChEBI3580

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.sdf

Formula	C₃₂H₃₂O₁₄
MW	640.6
InChIKey	PONPPNYZKHNPKZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.36
logP	1.3698
PSA	207.72
MR	160.648
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-495.64953
PM7_Total_Energy_ev	-8495.11383
PM7_Electronic_Energy_ev	-91966.72573
PM7_Dipole_Debye	6.42038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.583
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	530.01
PM7_COSMO_Volue_cubic_ang	694.55
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	8.583
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	3.7414668103448276
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
SMILES	c1cc2c(c3c4c5c(c(ccc5oc(=O)c4c2O)C)c(=O)o3)c(c1)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)C)O)OC)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C
InChI	1/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3
InChI_3D	1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1
AuxInfo	1/0/N:29,30,31,32,1,2,5,3,4,12,25,26,6,15,13,10,7,8,9,11,21,22,16,19,23,14,20,24,17,18,27,28,41,42,39,40,43,33,34,46,37,38,35,44,36,45/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;d6;;s8;s8;s9;s3d10;s4d8;s7d9;d5s7;s6d11;s10;s11;;;s19;s20;s20;s19;s21;s22;s23;s24;s12;s25;s26;;d17;d18;s13s18;s14s17;s26s27;s25s28;s16;s19;s21;s22;s23;s15s28;s24s27;s20s32;s1;s2;s3;s4;s5;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;s43;/rC:;.8722,-.5039,0;6.0957,2.5573,0;6.1038,1.5444,0;.0015,1.0096,0;1.744,.0051,0;1.743,1.0139,0;4.3489,1.5292,0;3.4835,1.0215,0;4.3419,2.5344,0;3.4878,.0101,0;5.209,3.0555,0;5.2324,1.0319,0;2.6098,1.5194,0;.87,1.5131,0;2.6168,-.4964,0;3.4625,3.0297,0;4.3653,-.49,0;-1.6326,4.3556,0;2.4176,6.6412,0;-1.9783,3.4172,0;1.78,7.4116,0;2.0746,5.7018,0;-.6481,4.5312,0;-1.3329,2.6466,0;.7894,7.241,0;1.0839,5.5312,0;-.0027,3.7605,0;5.1944,4.0554,0;-2.851,1.776,0;-.194,7.4224,0;3.7106,8.167,0;3.4516,4.0296,0;4.3708,-1.49,0;5.239,.0208,0;2.6009,2.5193,0;.4363,6.2999,0;-.3418,2.8143,0;2.6194,-1.4964,0;-1.6326,6.1056,0;-3.4913,4.2966,0;1.1895,9.059,0;2.0694,3.9518,0;.8648,3.2631,0;.2179,5.0312,0;3.0641,7.4041,0;-.4332,-.2496,0;.8733,-1.0039,0;6.5262,2.8116,0;6.5388,1.2979,0;-.4315,1.2595,0;-2.1248,4.4434,0;2.8498,6.3899,0;-2.3004,3.0348,0;2.2145,7.6591,0;2.5668,5.614,0;-.8196,5.0008,0;-1.1642,2.1759,0;.7923,7.741,0;1.254,5.061,0;.3183,4.1439,0;4.6944,4.0481,0;5.6943,4.0627,0;5.1871,4.5553,0;-3.0997,2.2097,0;-2.6022,1.3423,0;-3.2847,1.5273,0;-.1033,7.9141,0;-.2847,6.9307,0;-.6857,7.5131,0;3.3292,8.4902,0;4.0921,7.8437,0;4.0339,8.5484,0;3.0531,-1.7453,0;-2.0656,6.3556,0;-3.925,4.0479,0;1.5128,9.4405,0;2.5016,3.7006,0;
Duplicates	ChEBI3580
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3580.sdf