CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187927 (2529869)

Formula C₃₄H₃₄O₁₃

MW 650.63

InChIKey GHGPGMQWPMMBOG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.07

logP 4.6052

PSA 163.1

MR 167.614

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.09168

PM7_Total_Energy_ev -8473.65122

PM7_Electronic_Energy_ev -92947.4908

PM7_Dipole_Debye 5.95898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 576.9

PM7_COSMO_Volue_cubic_ang 746.72

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 7.177

PM7_Global_Hardness_ev 3.5885

PM7_Global_Softness_ev 0.2786679671171799

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -0.897125

PM7_Electrophilicity_ev 3.2082488853281315

OPENEYE_Name [4-[(2~{R},3~{S},4~{S},5~{S})-3,4-diacetoxy-5-[(1~{R})-1-acetoxyethyl]tetrahydrofuran-2-yl]-10,12-dimethoxy-8-methyl-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(=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

InChI 1/C34H34O13/c1-14-11-22-26(24(12-14)40-7)21-13-25(41-8)28-23(43-17(4)36)10-9-20(27(28)30(21)47-34(22)39)31-33(45-19(6)38)32(44-18(5)37)29(46-31)15(2)42-16(3)35/h9-13,15,29,31-33H,1-8H3

InChI_3D 1S/C34H34O13/c1-14-11-22-26(24(12-14)40-7)21-13-25(41-8)28-23(43-17(4)36)10-9-20(27(28)30(21)47-34(22)39)31-33(45-19(6)38)32(44-18(5)37)29(46-31)15(2)42-16(3)35/h9-13,15,29,31-33H,1-8H3/t15-,29+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:26,31,30,27,29,28,33,32,1,2,4,5,3,12,34,21,18,20,19,11,8,10,14,16,15,9,6,7,25,13,22,24,23,17,39,36,38,37,35,44,43,47,42,46,45,41,40/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;;;;;s11;s22;s23;s24;s12;s18;s19;s20;s21;;;;s25s31;d17;d18;d19;d20;d21;s13s17;s22s25;s14s18;s15s32;s16s33;s19s23;s20s24;s21s34;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;/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;.5214,7.7501,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;6.9569,3.0663,0;.0174,-3.0091,0;-3.4817,2.9714,0;-1.3124,6.6056,0;1.4335,8.1601,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;1.2314,6.1703,0;3.4694,4.0414,0;-.8521,-1.511,0;-2.327,4.2624,0;.2728,5.9075,0;-.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;.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;7.2107,2.6355,0;6.7031,3.4971,0;7.3877,3.3201,0;.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;1.2285,8.6161,0;1.6385,7.704,0;1.8896,8.365,0;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;1.6369,5.8778,0;

Duplicates CHEMBL5187927

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.sdf

Formula	C₃₄H₃₄O₁₃
MW	650.63
InChIKey	GHGPGMQWPMMBOG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.07
logP	4.6052
PSA	163.1
MR	167.614
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.09168
PM7_Total_Energy_ev	-8473.65122
PM7_Electronic_Energy_ev	-92947.4908
PM7_Dipole_Debye	5.95898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	576.9
PM7_COSMO_Volue_cubic_ang	746.72
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	7.177
PM7_Global_Hardness_ev	3.5885
PM7_Global_Softness_ev	0.2786679671171799
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-0.897125
PM7_Electrophilicity_ev	3.2082488853281315
OPENEYE_Name	[4-[(2~{R},3~{S},4~{S},5~{S})-3,4-diacetoxy-5-[(1~{R})-1-acetoxyethyl]tetrahydrofuran-2-yl]-10,12-dimethoxy-8-methyl-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(=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
InChI	1/C34H34O13/c1-14-11-22-26(24(12-14)40-7)21-13-25(41-8)28-23(43-17(4)36)10-9-20(27(28)30(21)47-34(22)39)31-33(45-19(6)38)32(44-18(5)37)29(46-31)15(2)42-16(3)35/h9-13,15,29,31-33H,1-8H3
InChI_3D	1S/C34H34O13/c1-14-11-22-26(24(12-14)40-7)21-13-25(41-8)28-23(43-17(4)36)10-9-20(27(28)30(21)47-34(22)39)31-33(45-19(6)38)32(44-18(5)37)29(46-31)15(2)42-16(3)35/h9-13,15,29,31-33H,1-8H3/t15-,29+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:26,31,30,27,29,28,33,32,1,2,4,5,3,12,34,21,18,20,19,11,8,10,14,16,15,9,6,7,25,13,22,24,23,17,39,36,38,37,35,44,43,47,42,46,45,41,40/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;;;;;s11;s22;s23;s24;s12;s18;s19;s20;s21;;;;s25s31;d17;d18;d19;d20;d21;s13s17;s22s25;s14s18;s15s32;s16s33;s19s23;s20s24;s21s34;s1;s2;s3;s4;s5;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;/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;.5214,7.7501,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;6.9569,3.0663,0;.0174,-3.0091,0;-3.4817,2.9714,0;-1.3124,6.6056,0;1.4335,8.1601,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;1.2314,6.1703,0;3.4694,4.0414,0;-.8521,-1.511,0;-2.327,4.2624,0;.2728,5.9075,0;-.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;.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;7.2107,2.6355,0;6.7031,3.4971,0;7.3877,3.3201,0;.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;1.2285,8.6161,0;1.6385,7.704,0;1.8896,8.365,0;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;1.6369,5.8778,0;
Duplicates	CHEMBL5187927
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187927.sdf