CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199413_s0_p0 (2542374)

Formula C₃₀H₃₁NO₁₅

MW 645.57

InChIKey CZXIHCCKPJZECS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -0.05

logP 1.846

PSA 237.59

MR 155.189

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -585.1307

PM7_Total_Energy_ev -8719.39146

PM7_Electronic_Energy_ev -92120.60913

PM7_Dipole_Debye 4.18046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 557.59

PM7_COSMO_Volue_cubic_ang 713.05

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 3.1631670012547053

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,6-triacetoxy-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]methylamino]tetrahydropyran-2-yl]methyl acetate

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CNC4C(C(C(OC4OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O)O

Canonical_SMILES CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI 1/C30H31NO15/c1-12(32)41-11-24-28(42-13(2)33)29(43-14(3)34)26(30(46-24)44-15(4)35)31-10-17-19(37)8-21(39)25-22(40)9-23(45-27(17)25)16-5-6-18(36)20(38)7-16/h5-9,24,26,28-31,36-39H,10-11H2,1-4H3

InChI_3D 1S/C30H31NO15/c1-12(32)41-11-24-28(42-13(2)33)29(43-14(3)34)26(30(46-24)44-15(4)35)31-10-17-19(37)8-21(39)25-22(40)9-23(45-27(17)25)16-5-6-18(36)20(38)7-16/h5-9,24,26,28-31,36-39H,10-11H2,1-4H3/t24-,26-,28-,29-,30-/m1/s1

AuxInfo 1/0/N:28,26,25,27,1,2,3,4,13,29,30,19,17,16,18,5,7,9,12,10,11,15,14,23,6,20,8,22,21,24,31,36,34,33,35,39,42,40,41,32,46,44,43,45,37,38/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;;;;;s20;s21;s22;s20;s16;s17;s18;s19;s7;s23;s20s29;d15;d16;d17;d18;d19;s8s14;s23s24;s9;s10;s11;s12;s16s21;s17s22;s18s24;s19s30;s1;s2;s3;s4;s13;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.3758,5.5241,0;.5272,8.3442,0;-2.5034,2.3141,0;-4.3497,6.2982,0;-.6486,4.3883,0;-.0068,5.1552,0;-.3446,6.0964,0;-1.3342,6.2725,0;-1.6382,4.5644,0;3.2431,6.0219,0;1.3919,7.842,0;-3.3696,2.8137,0;-4.8449,7.1669,0;.8676,2.5138,0;-2.8449,7.1559,0;.8673,3.5138,0;2.5998,-1.5032,0;2.3732,4.5241,0;.5297,9.3442,0;-2.503,1.3141,0;-4.8544,5.4349,0;2.6052,1.5109,0;-1.9861,5.5074,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;1.511,6.0263,0;-.3401,7.8464,0;-1.6375,2.8144,0;-3.3497,6.2926,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-.8199,3.9185,0;.3144,4.772,0;.1481,6.1815,0;-1.1615,6.7418,0;-2.1304,4.4764,0;3.492,5.5882,0;2.9942,6.4555,0;3.6767,6.2708,0;1.643,8.2744,0;1.1408,7.4096,0;1.8243,7.5909,0;-3.6194,2.3806,0;-3.1198,3.2468,0;-3.8027,3.0636,0;-5.2793,6.9193,0;-4.4105,7.4145,0;-5.0925,7.6013,0;1.3676,2.514,0;.3676,2.5136,0;-2.5925,7.5875,0;-3.2765,7.4083,0;1.3002,3.764,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;

Duplicates CHEMBL5199413_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.sdf

Formula	C₃₀H₃₁NO₁₅
MW	645.57
InChIKey	CZXIHCCKPJZECS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-0.05
logP	1.846
PSA	237.59
MR	155.189
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-585.1307
PM7_Total_Energy_ev	-8719.39146
PM7_Electronic_Energy_ev	-92120.60913
PM7_Dipole_Debye	4.18046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	557.59
PM7_COSMO_Volue_cubic_ang	713.05
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	3.1631670012547053
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4,6-triacetoxy-5-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-8-yl]methylamino]tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)CNC4C(C(C(OC4OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O)O
Canonical_SMILES	CC(=O)OC[C@H]1O[C@@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O
InChI	1/C30H31NO15/c1-12(32)41-11-24-28(42-13(2)33)29(43-14(3)34)26(30(46-24)44-15(4)35)31-10-17-19(37)8-21(39)25-22(40)9-23(45-27(17)25)16-5-6-18(36)20(38)7-16/h5-9,24,26,28-31,36-39H,10-11H2,1-4H3
InChI_3D	1S/C30H31NO15/c1-12(32)41-11-24-28(42-13(2)33)29(43-14(3)34)26(30(46-24)44-15(4)35)31-10-17-19(37)8-21(39)25-22(40)9-23(45-27(17)25)16-5-6-18(36)20(38)7-16/h5-9,24,26,28-31,36-39H,10-11H2,1-4H3/t24-,26-,28-,29-,30-/m1/s1
AuxInfo	1/0/N:28,26,25,27,1,2,3,4,13,29,30,19,17,16,18,5,7,9,12,10,11,15,14,23,6,20,8,22,21,24,31,36,34,33,35,39,42,40,41,32,46,44,43,45,37,38/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;;d6s7;s2;s3d9;d4s6;s4d7;;s5d13;s6s13;;;;;;s20;s21;s22;s20;s16;s17;s18;s19;s7;s23;s20s29;d15;d16;d17;d18;d19;s8s14;s23s24;s9;s10;s11;s12;s16s21;s17s22;s18s24;s19s30;s1;s2;s3;s4;s13;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s39;s40;s41;s42;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.3758,5.5241,0;.5272,8.3442,0;-2.5034,2.3141,0;-4.3497,6.2982,0;-.6486,4.3883,0;-.0068,5.1552,0;-.3446,6.0964,0;-1.3342,6.2725,0;-1.6382,4.5644,0;3.2431,6.0219,0;1.3919,7.842,0;-3.3696,2.8137,0;-4.8449,7.1669,0;.8676,2.5138,0;-2.8449,7.1559,0;.8673,3.5138,0;2.5998,-1.5032,0;2.3732,4.5241,0;.5297,9.3442,0;-2.503,1.3141,0;-4.8544,5.4349,0;2.6052,1.5109,0;-1.9861,5.5074,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;1.511,6.0263,0;-.3401,7.8464,0;-1.6375,2.8144,0;-3.3497,6.2926,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-.8199,3.9185,0;.3144,4.772,0;.1481,6.1815,0;-1.1615,6.7418,0;-2.1304,4.4764,0;3.492,5.5882,0;2.9942,6.4555,0;3.6767,6.2708,0;1.643,8.2744,0;1.1408,7.4096,0;1.8243,7.5909,0;-3.6194,2.3806,0;-3.1198,3.2468,0;-3.8027,3.0636,0;-5.2793,6.9193,0;-4.4105,7.4145,0;-5.0925,7.6013,0;1.3676,2.514,0;.3676,2.5136,0;-2.5925,7.5875,0;-3.2765,7.4083,0;1.3002,3.764,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-.869,2.0031,0;
Duplicates	CHEMBL5199413_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199413_s0_p0.sdf