CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198232 (2541155)

Formula C₃₀H₃₅NO₉

MW 553.61

InChIKey RFGMZECDDTWMMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.52

logP 1.6593

PSA 159.46

MR 143.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.39758

PM7_Total_Energy_ev -6999.72436

PM7_Electronic_Energy_ev -78057.61508

PM7_Dipole_Debye 3.6049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 471.29

PM7_COSMO_Volue_cubic_ang 659.58

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.697

PM7_Electronigativity_ev 4.697

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.854050323415265

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dienyl] 2-(methylamino)benzoate

SMILES c1ccc(c(c1)C(=O)OC2C(C3(C4C=C(C(=O)C4(C=C(C(=O)C3C5C2(C5(C)C)OC(=O)C)CO)O)C)O)C)NC

Canonical_SMILES OCC1=C[C@]2(O)C(=O)C(=C[C@H]2[C@@]2([C@@H](C1=O)[C@@H]1C([C@]1(OC(=O)C)[C@@H]([C@H]2C)OC(=O)c1ccccc1NC)(C)C)O)C

InChI 1/C30H35NO9/c1-14-11-20-28(37,24(14)35)12-17(13-32)22(34)21-23-27(4,5)30(23,40-16(3)33)25(15(2)29(20,21)38)39-26(36)18-9-7-8-10-19(18)31-6/h7-12,15,20-21,23,25,31-32,37-38H,13H2,1-6H3

InChI_3D 1S/C30H35NO9/c1-14-11-20-28(37,24(14)35)12-17(13-32)22(34)21-23-27(4,5)30(23,40-16(3)33)25(15(2)29(20,21)38)39-26(36)18-9-7-8-10-19(18)31-6/h7-12,15,20-21,23,25,31-32,37-38H,13H2,1-6H3/t15-,20-,21+,23-,25-,28-,29+,30-/m1/s1

AuxInfo 1/0/N:24,26,25,27,28,29,1,2,3,4,7,8,30,9,18,14,10,5,6,15,16,12,17,11,19,13,23,20,21,22,31,38,35,33,32,34,36,37,39,40/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;s10;s5;;s7;s12;s16;;s18;s8s11s15;s15s16s18;s17s19;s17s22;s9;s14;s18;s23;s23;;s10;s6s29;d11;d12;d13;d14;s20;s21;s30;s13s19;s14s22;s1;s2;s3;s4;s7;s8;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0639,1.0694,0;6.5761,1.7224,0;4.513,.1759,0;6.8257,2.6908,0;5.5016,.327,0;6.2243,3.4897,0;1.735,2.0001,0;2.1963,4.9406,0;4.7749,1.7727,0;5.2246,3.5176,0;4.8854,4.4583,0;3.5953,2.93,0;3.2561,3.8707,0;5.6634,1.3138,0;4.5796,2.7534,0;3.9011,4.6348,0;4.5462,5.399,0;4.0542,-.7126,0;1.4321,5.5856,0;3.5924,1.93,0;6.0643,6.2695,0;3.4252,6.7428,0;-.866,3.5104,0;7.8065,2.886,0;0,3.0104,0;6.2048,-.3839,0;6.6831,4.3782,0;2.5995,1.4976,0;2.0197,3.9563,0;7.0499,.2461,0;4.2404,3.6941,0;8.7872,3.0813,0;1.7379,3.0001,0;3.137,5.2798,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5705,1.1503,0;6.9582,1.3999,0;5.1743,2.0734,0;5.4289,3.0612,0;5.3558,4.6279,0;3.1027,2.8446,0;2.9358,4.2546,0;3.61,-.4832,0;4.4985,-.942,0;3.8248,-1.1568,0;1.1096,5.2036,0;1.05,5.9082,0;1.7546,5.9677,0;3.0924,1.9314,0;4.0924,1.9285,0;3.5909,1.43,0;6.313,5.8357,0;5.8156,6.7032,0;6.498,6.5182,0;3.8092,7.0631,0;3.0413,6.4226,0;3.105,7.1268,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.9041,2.3956,0;7.7088,3.3764,0;.433,3.2604,0;6.9838,-.2495,0;4.5629,4.0762,0;9.117,2.7054,0;

Duplicates CHEMBL5198232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.sdf

Formula	C₃₀H₃₅NO₉
MW	553.61
InChIKey	RFGMZECDDTWMMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.52
logP	1.6593
PSA	159.46
MR	143.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.39758
PM7_Total_Energy_ev	-6999.72436
PM7_Electronic_Energy_ev	-78057.61508
PM7_Dipole_Debye	3.6049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	471.29
PM7_COSMO_Volue_cubic_ang	659.58
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.697
PM7_Electronigativity_ev	4.697
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.854050323415265
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-13-acetoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dienyl] 2-(methylamino)benzoate
SMILES	c1ccc(c(c1)C(=O)OC2C(C3(C4C=C(C(=O)C4(C=C(C(=O)C3C5C2(C5(C)C)OC(=O)C)CO)O)C)O)C)NC
Canonical_SMILES	OCC1=C[C@]2(O)C(=O)C(=C[C@H]2[C@@]2([C@@H](C1=O)[C@@H]1C([C@]1(OC(=O)C)[C@@H]([C@H]2C)OC(=O)c1ccccc1NC)(C)C)O)C
InChI	1/C30H35NO9/c1-14-11-20-28(37,24(14)35)12-17(13-32)22(34)21-23-27(4,5)30(23,40-16(3)33)25(15(2)29(20,21)38)39-26(36)18-9-7-8-10-19(18)31-6/h7-12,15,20-21,23,25,31-32,37-38H,13H2,1-6H3
InChI_3D	1S/C30H35NO9/c1-14-11-20-28(37,24(14)35)12-17(13-32)22(34)21-23-27(4,5)30(23,40-16(3)33)25(15(2)29(20,21)38)39-26(36)18-9-7-8-10-19(18)31-6/h7-12,15,20-21,23,25,31-32,37-38H,13H2,1-6H3/t15-,20-,21+,23-,25-,28-,29+,30-/m1/s1
AuxInfo	1/0/N:24,26,25,27,28,29,1,2,3,4,7,8,30,9,18,14,10,5,6,15,16,12,17,11,19,13,23,20,21,22,31,38,35,33,32,34,36,37,39,40/E:(4,5)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s9;s10;s5;;s7;s12;s16;;s18;s8s11s15;s15s16s18;s17s19;s17s22;s9;s14;s18;s23;s23;;s10;s6s29;d11;d12;d13;d14;s20;s21;s30;s13s19;s14s22;s1;s2;s3;s4;s7;s8;s15;s16;s17;s18;s19;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.0639,1.0694,0;6.5761,1.7224,0;4.513,.1759,0;6.8257,2.6908,0;5.5016,.327,0;6.2243,3.4897,0;1.735,2.0001,0;2.1963,4.9406,0;4.7749,1.7727,0;5.2246,3.5176,0;4.8854,4.4583,0;3.5953,2.93,0;3.2561,3.8707,0;5.6634,1.3138,0;4.5796,2.7534,0;3.9011,4.6348,0;4.5462,5.399,0;4.0542,-.7126,0;1.4321,5.5856,0;3.5924,1.93,0;6.0643,6.2695,0;3.4252,6.7428,0;-.866,3.5104,0;7.8065,2.886,0;0,3.0104,0;6.2048,-.3839,0;6.6831,4.3782,0;2.5995,1.4976,0;2.0197,3.9563,0;7.0499,.2461,0;4.2404,3.6941,0;8.7872,3.0813,0;1.7379,3.0001,0;3.137,5.2798,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.5705,1.1503,0;6.9582,1.3999,0;5.1743,2.0734,0;5.4289,3.0612,0;5.3558,4.6279,0;3.1027,2.8446,0;2.9358,4.2546,0;3.61,-.4832,0;4.4985,-.942,0;3.8248,-1.1568,0;1.1096,5.2036,0;1.05,5.9082,0;1.7546,5.9677,0;3.0924,1.9314,0;4.0924,1.9285,0;3.5909,1.43,0;6.313,5.8357,0;5.8156,6.7032,0;6.498,6.5182,0;3.8092,7.0631,0;3.0413,6.4226,0;3.105,7.1268,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.9041,2.3956,0;7.7088,3.3764,0;.433,3.2604,0;6.9838,-.2495,0;4.5629,4.0762,0;9.117,2.7054,0;
Duplicates	CHEMBL5198232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198232.sdf