CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186939_s0 (101412)

Formula C₃₁H₃₆O₁₈

MW 696.61

InChIKey CZZJPZMXCROXOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.29

logP -2.6398

PSA 287.89

MR 159.578

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.43346

PM7_Total_Energy_ev -9606.78342

PM7_Electronic_Energy_ev -101400.95486

PM7_Dipole_Debye 8.64039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.725

PM7_COSMO_Area_square_ang 582.98

PM7_COSMO_Volue_cubic_ang 757.62

PM7_Electron_Affinity_ev 0.725

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 2.9118382352941174

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R})-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(O5)CO)O)OC6C(C(CO6)(CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O

InChI 1/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3

InChI_3D 1S/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3/t11-,17+,19-,20+,22-,23-,26+,27+,28+,29-,30+,31-/m0/s1

AuxInfo 1/0/N:29,1,2,3,4,6,5,30,31,16,23,7,10,11,12,9,24,8,18,19,14,17,20,13,15,21,22,25,26,27,28,45,46,37,38,40,41,32,39,42,43,44,34,35,47,33,36,48,49/E:(2,3)(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s17;;s17;s19;;s18;s19;s20;s21;s22;s16s22;s23;s24;s28;d14;s9s13;s16s27;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s22;s28;s30;s31;s11s25;s15s26;s21s27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.1336,-1.9659,0;-4.009,.7688,0;-4.3602,1.7051,0;4.3228,-3.3625,0;-3.0235,.5991,0;5.1909,-2.8632,0;8.7258,-2.7715,0;-3.7195,2.4796,0;3.5825,-2.6903,0;-2.3827,1.3736,0;4.9866,-1.8826,0;8.5231,-1.7923,0;9.7216,-2.8788,0;-3.1388,4.1304,0;2.5508,-4.1038,0;11.3836,-3.4266,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.389,-1.2914,0;-2.7274,2.3177,0;3.9877,-1.7756,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;5.3479,-4.7808,0;-1.5027,-.2669,0;8.7197,-4.5215,0;9.5103,-3.8562,0;1.9612,-4.9115,0;12.3334,-3.7396,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.857,-2.3277,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;10.4289,-1.5624,0;10.5655,-2.2177,0;-4.5007,.678,0;-4.6847,2.0855,0;3.9501,-3.6958,0;-3.1921,.1284,0;5.3932,-3.3204,0;8.2284,-2.8216,0;-4.1547,2.7257,0;3.1496,-2.4402,0;-2.0594,.9921,0;5.4841,-1.832,0;8.3203,-1.3353,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;2.9546,-4.3986,0;2.1469,-3.809,0;11.5401,-2.9517,0;11.2271,-3.9015,0;7.3876,2.7495,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;5.1434,-5.2371,0;-1.4997,-.7669,0;8.2858,-4.77,0;9.8807,-4.192,0;2.1636,-5.3687,0;12.7064,-3.4066,0;

Duplicates ChEBI186939_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.sdf

Formula	C₃₁H₃₆O₁₈
MW	696.61
InChIKey	CZZJPZMXCROXOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.29
logP	-2.6398
PSA	287.89
MR	159.578
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.43346
PM7_Total_Energy_ev	-9606.78342
PM7_Electronic_Energy_ev	-101400.95486
PM7_Dipole_Debye	8.64039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.725
PM7_COSMO_Area_square_ang	582.98
PM7_COSMO_Volue_cubic_ang	757.62
PM7_Electron_Affinity_ev	0.725
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	2.9118382352941174
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R})-3-[(2~{R},3~{S},4~{S})-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(O5)CO)O)OC6C(C(CO6)(CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O
InChI	1/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3
InChI_3D	1S/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3/t11-,17+,19-,20+,22-,23-,26+,27+,28+,29-,30+,31-/m0/s1
AuxInfo	1/0/N:29,1,2,3,4,6,5,30,31,16,23,7,10,11,12,9,24,8,18,19,14,17,20,13,15,21,22,25,26,27,28,45,46,37,38,40,41,32,39,42,43,44,34,35,47,33,36,48,49/E:(2,3)(4,5)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s17;;s17;s19;;s18;s19;s20;s21;s22;s16s22;s23;s24;s28;d14;s9s13;s16s27;s23s25;s24s26;s10;s12;s17;s18;s19;s20;s22;s28;s30;s31;s11s25;s15s26;s21s27;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s31;s31;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;10.1336,-1.9659,0;-4.009,.7688,0;-4.3602,1.7051,0;4.3228,-3.3625,0;-3.0235,.5991,0;5.1909,-2.8632,0;8.7258,-2.7715,0;-3.7195,2.4796,0;3.5825,-2.6903,0;-2.3827,1.3736,0;4.9866,-1.8826,0;8.5231,-1.7923,0;9.7216,-2.8788,0;-3.1388,4.1304,0;2.5508,-4.1038,0;11.3836,-3.4266,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.389,-1.2914,0;-2.7274,2.3177,0;3.9877,-1.7756,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;-5.868,.8167,0;5.3479,-4.7808,0;-1.5027,-.2669,0;8.7197,-4.5215,0;9.5103,-3.8562,0;1.9612,-4.9115,0;12.3334,-3.7396,0;-1.5182,1.8762,0;4.9893,-.8827,0;6.857,-2.3277,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-.4327,-.2506,0;10.4289,-1.5624,0;10.5655,-2.2177,0;-4.5007,.678,0;-4.6847,2.0855,0;3.9501,-3.6958,0;-3.1921,.1284,0;5.3932,-3.3204,0;8.2284,-2.8216,0;-4.1547,2.7257,0;3.1496,-2.4402,0;-2.0594,.9921,0;5.4841,-1.832,0;8.3203,-1.3353,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;2.9546,-4.3986,0;2.1469,-3.809,0;11.5401,-2.9517,0;11.2271,-3.9015,0;7.3876,2.7495,0;1.3004,-1.748,0;-4.4301,-1.2338,0;-6.3032,1.0628,0;5.1434,-5.2371,0;-1.4997,-.7669,0;8.2858,-4.77,0;9.8807,-4.192,0;2.1636,-5.3687,0;12.7064,-3.4066,0;
Duplicates	ChEBI186939_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186939_s0.sdf