CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189728_s0 (2531841)

Formula C₃₀H₃₇NO₁₃S

MW 651.68

InChIKey CSIJPUURUHTKAR-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.36

logP 0.3189

PSA 224.84

MR 160.307

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.00927

PM7_Total_Energy_ev -8383.83463

PM7_Electronic_Energy_ev -92756.87444

PM7_Dipole_Debye 4.25704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 522.06

PM7_COSMO_Volue_cubic_ang 744.98

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.67591845703125

OPENEYE_Name [(2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 2-[2-oxo-2-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]ethyl]sulfanylacetate

SMILES c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CSCC(=O)OC4C(C(OC(C4O)O)CO)O)OC

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)OC(=O)CSCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O

InChI 1/C30H37NO13S/c1-39-19-8-6-15-16(10-18(19)33)17(7-5-14-9-20(40-2)27(41-3)28(42-4)24(14)15)31-22(34)12-45-13-23(35)44-29-25(36)21(11-32)43-30(38)26(29)37/h6,8-10,17,21,25-26,29-30,32,36-38H,5,7,11-13H2,1-4H3,(H,31,34)/f/h31H

InChI_3D 1S/C30H37NO13S/c1-39-19-8-6-15-16(10-18(19)33)17(7-5-14-9-20(40-2)27(41-3)28(42-4)24(14)15)31-22(34)12-45-13-23(35)44-29-25(36)21(11-32)43-30(38)26(29)37/h6,8-10,17,21,25-26,29-30,32,36-38H,5,7,11-13H2,1-4H3,(H,31,34)/t17-,21+,25+,26+,29+,30-/m0/s1

AuxInfo 1/1/N:27,24,26,25,16,7,17,8,1,9,30,28,29,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,31,39,32,33,34,36,37,38,43,40,42,41,35,44,45/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s28s29;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:4.5309,-9.5964,0;6.0097,-8.6947,0;5.01,-8.7187,0;5.0515,-10.4502,0;6.5304,-9.5485,0;6.0512,-10.4262,0;7.5254,-8.3103,0;8.4157,-7.855,0;6.9731,-6.1323,0;6.6143,-7.8981,0;6.3685,-6.9288,0;8.6148,-6.875,0;7.9728,-6.1083,0;4.6767,-4.2356,0;2.1086,-1.169,0;4.368,-7.952,0;4.5671,-6.972,0;5.4574,-6.5167,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5727,-11.3519,0;8.8005,-10.3603,0;6.0928,-12.1578,0;10.2817,-7.3457,0;4.0347,-3.469,0;2.7506,-1.9356,0;-1.4725,3.1448,0;4.3338,-5.175,0;8.385,-5.1972,0;5.6617,-4.0629,0;2.4515,-.2296,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;4.5724,-11.328,0;8.2799,-9.5066,0;6.5719,-11.28,0;9.5842,-6.6292,0;1.1236,-1.3417,0;3.3926,-2.7023,0;4.0311,-9.6084,0;7.5374,-8.8102,0;8.814,-8.1573,0;6.7454,-5.6871,0;3.9124,-7.7459,0;4.0657,-8.3503,0;4.4442,-6.4873,0;4.0672,-6.984,0;5.7597,-6.1184,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5607,-10.8521,0;3.5847,-11.8518,0;3.0729,-11.3639,0;8.3736,-10.6207,0;9.2274,-10.1,0;9.0608,-10.7872,0;5.6539,-11.9182,0;6.5316,-12.3974,0;5.8532,-12.5967,0;9.9234,-7.6945,0;10.6305,-7.704,0;10.64,-6.9969,0;3.6514,-3.79,0;4.418,-3.1479,0;3.1339,-1.6146,0;2.3673,-2.2567,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.8413,-5.2613,0;-1.9551,-1.2359,0;2.7627,1.2694,0;.8933,2.8253,0;-2.311,4.168,0;

Duplicates CHEMBL5189728_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.sdf

Formula	C₃₀H₃₇NO₁₃S
MW	651.68
InChIKey	CSIJPUURUHTKAR-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.36
logP	0.3189
PSA	224.84
MR	160.307
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.00927
PM7_Total_Energy_ev	-8383.83463
PM7_Electronic_Energy_ev	-92756.87444
PM7_Dipole_Debye	4.25704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	522.06
PM7_COSMO_Volue_cubic_ang	744.98
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.67591845703125
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{R},6~{R})-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 2-[2-oxo-2-[[(7~{S})-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]amino]ethyl]sulfanylacetate
SMILES	c1c2c(c(c(c1OC)OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)CSCC(=O)OC4C(C(OC(C4O)O)CO)O)OC
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@@H]([C@@H]1O)OC(=O)CSCC(=O)N[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC)O
InChI	1/C30H37NO13S/c1-39-19-8-6-15-16(10-18(19)33)17(7-5-14-9-20(40-2)27(41-3)28(42-4)24(14)15)31-22(34)12-45-13-23(35)44-29-25(36)21(11-32)43-30(38)26(29)37/h6,8-10,17,21,25-26,29-30,32,36-38H,5,7,11-13H2,1-4H3,(H,31,34)/f/h31H
InChI_3D	1S/C30H37NO13S/c1-39-19-8-6-15-16(10-18(19)33)17(7-5-14-9-20(40-2)27(41-3)28(42-4)24(14)15)31-22(34)12-45-13-23(35)44-29-25(36)21(11-32)43-30(38)26(29)37/h6,8-10,17,21,25-26,29-30,32,36-38H,5,7,11-13H2,1-4H3,(H,31,34)/t17-,21+,25+,26+,29+,30-/m0/s1
AuxInfo	1/1/N:27,24,26,25,16,7,17,8,1,9,30,28,29,3,10,11,18,13,12,4,22,14,15,2,20,21,6,5,19,23,31,39,32,33,34,36,37,38,43,40,42,41,35,44,45/F:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;s7;;s2d7;d9s10;d8;s9s12;;;s3;s16;s11s17;;s19;s19;s20;s21;;;;;s14;s15;s22;s14s18;d13;d14;d15;s22s23;s20;s21;s23;s30;s4s24;s5s25;s6s26;s12s27;s15s19;s28s29;s1;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s36;s37;s38;s39;/rC:4.5309,-9.5964,0;6.0097,-8.6947,0;5.01,-8.7187,0;5.0515,-10.4502,0;6.5304,-9.5485,0;6.0512,-10.4262,0;7.5254,-8.3103,0;8.4157,-7.855,0;6.9731,-6.1323,0;6.6143,-7.8981,0;6.3685,-6.9288,0;8.6148,-6.875,0;7.9728,-6.1083,0;4.6767,-4.2356,0;2.1086,-1.169,0;4.368,-7.952,0;4.5671,-6.972,0;5.4574,-6.5167,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5727,-11.3519,0;8.8005,-10.3603,0;6.0928,-12.1578,0;10.2817,-7.3457,0;4.0347,-3.469,0;2.7506,-1.9356,0;-1.4725,3.1448,0;4.3338,-5.175,0;8.385,-5.1972,0;5.6617,-4.0629,0;2.4515,-.2296,0;0,2.0104,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;4.5724,-11.328,0;8.2799,-9.5066,0;6.5719,-11.28,0;9.5842,-6.6292,0;1.1236,-1.3417,0;3.3926,-2.7023,0;4.0311,-9.6084,0;7.5374,-8.8102,0;8.814,-8.1573,0;6.7454,-5.6871,0;3.9124,-7.7459,0;4.0657,-8.3503,0;4.4442,-6.4873,0;4.0672,-6.984,0;5.7597,-6.1184,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.5607,-10.8521,0;3.5847,-11.8518,0;3.0729,-11.3639,0;8.3736,-10.6207,0;9.2274,-10.1,0;9.0608,-10.7872,0;5.6539,-11.9182,0;6.5316,-12.3974,0;5.8532,-12.5967,0;9.9234,-7.6945,0;10.6305,-7.704,0;10.64,-6.9969,0;3.6514,-3.79,0;4.418,-3.1479,0;3.1339,-1.6146,0;2.3673,-2.2567,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.8413,-5.2613,0;-1.9551,-1.2359,0;2.7627,1.2694,0;.8933,2.8253,0;-2.311,4.168,0;
Duplicates	CHEMBL5189728_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189728_s0.sdf