CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196729 (2539549)

Formula C₃₇H₃₈O₁₅

MW 722.7

InChIKey SQKXSNBDMYRCKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 15

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 4.18

logP 4.9209

PSA 189.4

MR 183.32

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.81531

PM7_Total_Energy_ev -9487.10034

PM7_Electronic_Energy_ev -108133.3955

PM7_Dipole_Debye 7.14175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -1.281

PM7_COSMO_Area_square_ang 644.01

PM7_COSMO_Volue_cubic_ang 833.48

PM7_Electron_Affinity_ev 1.281

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -4.8485

PM7_Electronigativity_ev 4.8485

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 3.2947375262789067

OPENEYE_Name [8-[(1~{S})-1-acetoxyethyl]-4-[(2~{R},3~{S},4~{S},5~{S})-3,4-diacetoxy-5-[(1~{R})-1-acetoxyethyl]tetrahydrofuran-2-yl]-10,12-dimethoxy-6-oxo-naphtho[1,2-c]isochromen-1-yl] acetate

SMILES c1cc(c2c(c1C3C(C(C(O3)C(C)OC(=O)C)OC(=O)C)OC(=O)C)c4c(cc2OC)c5c(cc(cc5OC)C(C)OC(=O)C)c(=O)o4)OC(=O)C

Canonical_SMILES COc1cc2c(c3c1c(ccc3[C@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)[C@H](OC(=O)C)C)OC(=O)C)oc(=O)c1c2c(OC)cc(c1)[C@@H](OC(=O)C)C

InChI 1/C37H38O15/c1-15(46-17(3)38)22-12-25-29(27(13-22)44-8)24-14-28(45-9)31-26(48-19(5)40)11-10-23(30(31)33(24)52-37(25)43)34-36(50-21(7)42)35(49-20(6)41)32(51-34)16(2)47-18(4)39/h10-16,32,34-36H,1-9H3

InChI_3D 1S/C37H38O15/c1-15(46-17(3)38)22-12-25-29(27(13-22)44-8)24-14-28(45-9)31-26(48-19(5)40)11-10-23(30(31)33(24)52-37(25)43)34-36(50-21(7)42)35(49-20(6)41)32(51-34)16(2)47-18(4)39/h10-16,32,34-36H,1-9H3/t15-,16+,32-,34+,35-,36-/m0/s1

AuxInfo 1/0/N:32,33,30,31,27,29,28,35,34,1,2,4,5,3,36,37,21,22,18,20,19,12,11,8,10,14,16,15,9,6,7,26,13,23,25,24,17,42,43,39,41,40,38,48,47,51,52,46,50,49,45,44/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;;;;;;s11;s23;s24;s25;s18;s19;s20;s21;s22;;;;;s12s32;s26s33;d17;d18;d19;d20;d21;d22;s13s17;s23s26;s14s18;s15s34;s16s35;s19s24;s20s25;s21s36;s22s37;s1;s2;s3;s4;s5;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s37;/rC:.0014,1.016,0;;3.5115,.0098,0;5.2235,3.0515,0;6.1038,1.5495,0;1.7541,1.0205,0;1.755,.0051,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;.8755,1.5228,0;6.0953,2.5587,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;.0151,-2.0091,0;-2.5316,3.2836,0;-.7213,5.799,0;8.4644,2.2134,0;.5214,7.7501,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;.0174,-3.0091,0;-3.4817,2.9714,0;-1.3124,6.6056,0;8.972,1.3518,0;1.4335,8.1601,0;7.8185,3.5738,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;6.9569,3.0663,0;1.2314,6.1703,0;3.4694,4.0414,0;-.8521,-1.511,0;-2.327,4.2624,0;.2728,5.9075,0;8.9568,3.0838,0;-.2897,8.3351,0;2.6175,2.5304,0;1.0792,4.2511,0;.88,-1.5071,0;2.6356,-1.4996,0;5.2407,.0428,0;-1.7863,2.6169,0;-1.1244,4.8838,0;7.4645,2.2047,0;.4203,6.7553,0;-.4317,1.2659,0;-.4332,-.2496,0;3.946,-.2376,0;5.2195,3.5515,0;6.5385,1.3024,0;1.3675,3.221,0;-.0177,2.6746,0;-.9655,3.8258,0;-.1652,5.084,0;.5174,-3.0079,0;-.4826,-3.0102,0;.0185,-3.5091,0;-3.6377,3.4465,0;-3.3256,2.4964,0;-3.9567,2.8154,0;-1.7157,6.3101,0;-.9091,6.9011,0;-1.6079,7.0089,0;9.4028,1.6056,0;8.5412,1.098,0;9.2258,.921,0;1.2285,8.6161,0;1.6385,7.704,0;1.8896,8.365,0;8.0723,3.143,0;7.5647,4.0046,0;8.2493,3.8276,0;1.4108,7.2739,0;2.2219,6.6889,0;2.1088,7.3869,0;3.7518,-1.5642,0;3.2536,-2.4313,0;3.9363,-2.2468,0;6.357,-.0187,0;5.8613,-.8872,0;6.5434,-.7008,0;6.7031,3.4971,0;1.6369,5.8778,0;

Duplicates CHEMBL5196729

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.sdf

Formula	C₃₇H₃₈O₁₅
MW	722.7
InChIKey	SQKXSNBDMYRCKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	15
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	4.18
logP	4.9209
PSA	189.4
MR	183.32
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.81531
PM7_Total_Energy_ev	-9487.10034
PM7_Electronic_Energy_ev	-108133.3955
PM7_Dipole_Debye	7.14175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-1.281
PM7_COSMO_Area_square_ang	644.01
PM7_COSMO_Volue_cubic_ang	833.48
PM7_Electron_Affinity_ev	1.281
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-4.8485
PM7_Electronigativity_ev	4.8485
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	3.2947375262789067
OPENEYE_Name	[8-[(1~{S})-1-acetoxyethyl]-4-[(2~{R},3~{S},4~{S},5~{S})-3,4-diacetoxy-5-[(1~{R})-1-acetoxyethyl]tetrahydrofuran-2-yl]-10,12-dimethoxy-6-oxo-naphtho[1,2-c]isochromen-1-yl] acetate
SMILES	c1cc(c2c(c1C3C(C(C(O3)C(C)OC(=O)C)OC(=O)C)OC(=O)C)c4c(cc2OC)c5c(cc(cc5OC)C(C)OC(=O)C)c(=O)o4)OC(=O)C
Canonical_SMILES	COc1cc2c(c3c1c(ccc3[C@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)[C@H](OC(=O)C)C)OC(=O)C)oc(=O)c1c2c(OC)cc(c1)[C@@H](OC(=O)C)C
InChI	1/C37H38O15/c1-15(46-17(3)38)22-12-25-29(27(13-22)44-8)24-14-28(45-9)31-26(48-19(5)40)11-10-23(30(31)33(24)52-37(25)43)34-36(50-21(7)42)35(49-20(6)41)32(51-34)16(2)47-18(4)39/h10-16,32,34-36H,1-9H3
InChI_3D	1S/C37H38O15/c1-15(46-17(3)38)22-12-25-29(27(13-22)44-8)24-14-28(45-9)31-26(48-19(5)40)11-10-23(30(31)33(24)52-37(25)43)34-36(50-21(7)42)35(49-20(6)41)32(51-34)16(2)47-18(4)39/h10-16,32,34-36H,1-9H3/t15-,16+,32-,34+,35-,36-/m0/s1
AuxInfo	1/0/N:32,33,30,31,27,29,28,35,34,1,2,4,5,3,36,37,21,22,18,20,19,12,11,8,10,14,16,15,9,6,7,26,13,23,25,24,17,42,43,39,41,40,38,48,47,51,52,46,50,49,45,44/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;;;;;;s11;s23;s24;s25;s18;s19;s20;s21;s22;;;;;s12s32;s26s33;d17;d18;d19;d20;d21;d22;s13s17;s23s26;s14s18;s15s34;s16s35;s19s24;s20s25;s21s36;s22s37;s1;s2;s3;s4;s5;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s37;/rC:.0014,1.016,0;;3.5115,.0098,0;5.2235,3.0515,0;6.1038,1.5495,0;1.7541,1.0205,0;1.755,.0051,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;.8755,1.5228,0;6.0953,2.5587,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;.0151,-2.0091,0;-2.5316,3.2836,0;-.7213,5.799,0;8.4644,2.2134,0;.5214,7.7501,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;.0174,-3.0091,0;-3.4817,2.9714,0;-1.3124,6.6056,0;8.972,1.3518,0;1.4335,8.1601,0;7.8185,3.5738,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;6.9569,3.0663,0;1.2314,6.1703,0;3.4694,4.0414,0;-.8521,-1.511,0;-2.327,4.2624,0;.2728,5.9075,0;8.9568,3.0838,0;-.2897,8.3351,0;2.6175,2.5304,0;1.0792,4.2511,0;.88,-1.5071,0;2.6356,-1.4996,0;5.2407,.0428,0;-1.7863,2.6169,0;-1.1244,4.8838,0;7.4645,2.2047,0;.4203,6.7553,0;-.4317,1.2659,0;-.4332,-.2496,0;3.946,-.2376,0;5.2195,3.5515,0;6.5385,1.3024,0;1.3675,3.221,0;-.0177,2.6746,0;-.9655,3.8258,0;-.1652,5.084,0;.5174,-3.0079,0;-.4826,-3.0102,0;.0185,-3.5091,0;-3.6377,3.4465,0;-3.3256,2.4964,0;-3.9567,2.8154,0;-1.7157,6.3101,0;-.9091,6.9011,0;-1.6079,7.0089,0;9.4028,1.6056,0;8.5412,1.098,0;9.2258,.921,0;1.2285,8.6161,0;1.6385,7.704,0;1.8896,8.365,0;8.0723,3.143,0;7.5647,4.0046,0;8.2493,3.8276,0;1.4108,7.2739,0;2.2219,6.6889,0;2.1088,7.3869,0;3.7518,-1.5642,0;3.2536,-2.4313,0;3.9363,-2.2468,0;6.357,-.0187,0;5.8613,-.8872,0;6.5434,-.7008,0;6.7031,3.4971,0;1.6369,5.8778,0;
Duplicates	CHEMBL5196729
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196729.sdf