CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194782 (2537419)

Formula C₃₈H₄₁NO₁₄

MW 735.74

InChIKey IHORPYABBFUYQT-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 15

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.12

logP 3.8306

PSA 188.29

MR 183.949

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -528.31123

PM7_Total_Energy_ev -9541.68221

PM7_Electronic_Energy_ev -111014.48646

PM7_Dipole_Debye 5.58686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 669.88

PM7_COSMO_Volue_cubic_ang 880.14

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.477582491968793

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-[(2-phenylphenyl)carbamoyl]-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

SMILES c1ccc(cc1)c2ccccc2NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Canonical_SMILES CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ccccc1c1ccccc1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C

InChI 1/C38H41NO14/c1-20(40)46-17-26-15-16-28-29(36(45)39-30-14-10-9-13-27(30)25-11-7-6-8-12-25)18-48-37(32(26)28)53-38-35(51-24(5)44)34(50-23(4)43)33(49-22(3)42)31(52-38)19-47-21(2)41/h6-15,18,28,31-35,37-38H,16-17,19H2,1-5H3,(H,39,45)/f/h39H

InChI_3D 1S/C38H41NO14/c1-20(40)46-17-26-15-16-28-29(36(45)39-30-14-10-9-13-27(30)25-11-7-6-8-12-25)18-48-37(32(26)28)53-38-35(51-24(5)44)34(50-23(4)43)33(49-22(3)42)31(52-38)19-47-21(2)41/h6-15,18,28,31-35,37-38H,16-17,19H2,1-5H3,(H,39,45)/t28-,31-,32-,33-,34+,35-,37+,38+/m1/s1

AuxInfo 1/1/N:35,36,33,32,34,1,2,3,4,5,6,7,8,9,13,23,37,14,38,21,22,19,18,20,10,16,11,24,15,12,29,25,27,26,28,17,30,31,39,44,45,42,41,43,40,51,52,46,49,48,50,47,53/E:(7,8)(11,12)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;;;d14;d13;s15;;;;;;s13;s15s23;s16s24;;s26;s26;s27;s25;s28;s18;s19;s20;s21;s22;s16;s29;s12s17;d17;d18;d19;d20;d21;d22;s14s30;s29s31;s18s26;s19s27;s20s28;s21s37;s22s38;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;/rC:-4.1277,1.645,0;-4.1276,2.6451,0;-3.2646,1.1399,0;.002,5.0183,0;.8695,4.5208,0;-3.2556,3.1451,0;-2.3925,1.64,0;-.8655,4.5208,0;.8695,3.5156,0;-2.3836,2.6451,0;-.8655,3.5156,0;.002,3.0079,0;3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.6131,-2.4196,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-2.9528,-1.4791,0;5.648,-2.3207,0;2.4406,-7.5454,0;3.0028,-2.2695,0;.7827,-5.4835,0;.002,2.0079,0;1.734,2.0079,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.2577,-3.1841,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.6287,-2.5957,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;-4.5614,1.3963,0;-4.5603,2.8957,0;-3.2668,.6399,0;.002,5.5183,0;1.3021,4.7714,0;-3.2556,3.6451,0;-1.961,1.3874,0;-1.2982,4.7714,0;1.3032,3.2669,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.4231,-1.649,0;-2.4826,-1.3092,0;-3.1227,-1.0089,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;-.431,1.7579,0;

Duplicates CHEMBL5194782

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.sdf

Formula	C₃₈H₄₁NO₁₄
MW	735.74
InChIKey	IHORPYABBFUYQT-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	15
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.12
logP	3.8306
PSA	188.29
MR	183.949
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-528.31123
PM7_Total_Energy_ev	-9541.68221
PM7_Electronic_Energy_ev	-111014.48646
PM7_Dipole_Debye	5.58686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	669.88
PM7_COSMO_Volue_cubic_ang	880.14
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.477582491968793
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{a}~{S},7~{a}~{S})-7-(acetoxymethyl)-4-[(2-phenylphenyl)carbamoyl]-1,4~{a},5,7~{a}-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1ccc(cc1)c2ccccc2NC(=O)C3=COC(C4C3CC=C4COC(=O)C)OC5C(C(C(C(O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical_SMILES	CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)Nc1ccccc1c1ccccc1)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI	1/C38H41NO14/c1-20(40)46-17-26-15-16-28-29(36(45)39-30-14-10-9-13-27(30)25-11-7-6-8-12-25)18-48-37(32(26)28)53-38-35(51-24(5)44)34(50-23(4)43)33(49-22(3)42)31(52-38)19-47-21(2)41/h6-15,18,28,31-35,37-38H,16-17,19H2,1-5H3,(H,39,45)/f/h39H
InChI_3D	1S/C38H41NO14/c1-20(40)46-17-26-15-16-28-29(36(45)39-30-14-10-9-13-27(30)25-11-7-6-8-12-25)18-48-37(32(26)28)53-38-35(51-24(5)44)34(50-23(4)43)33(49-22(3)42)31(52-38)19-47-21(2)41/h6-15,18,28,31-35,37-38H,16-17,19H2,1-5H3,(H,39,45)/t28-,31-,32-,33-,34+,35-,37+,38+/m1/s1
AuxInfo	1/1/N:35,36,33,32,34,1,2,3,4,5,6,7,8,9,13,23,37,14,38,21,22,19,18,20,10,16,11,24,15,12,29,25,27,26,28,17,30,31,39,44,45,42,41,43,40,51,52,46,49,48,50,47,53/E:(7,8)(11,12)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8s10;d9s11;;;d14;d13;s15;;;;;;s13;s15s23;s16s24;;s26;s26;s27;s25;s28;s18;s19;s20;s21;s22;s16;s29;s12s17;d17;d18;d19;d20;d21;d22;s14s30;s29s31;s18s26;s19s27;s20s28;s21s37;s22s38;s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;/rC:-4.1277,1.645,0;-4.1276,2.6451,0;-3.2646,1.1399,0;.002,5.0183,0;.8695,4.5208,0;-3.2556,3.1451,0;-2.3925,1.64,0;-.8655,4.5208,0;.8695,3.5156,0;-2.3836,2.6451,0;-.8655,3.5156,0;.002,3.0079,0;3.2858,-.5036,0;;.868,.5079,0;2.6938,-1.3184,0;.868,1.5079,0;-3.6567,-4.9927,0;-.7363,-6.7458,0;-2.6131,-2.4196,0;4.697,-2.6297,0;2.1036,-6.6039,0;2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;-1.2894,-4.5362,0;-.4265,-5.0416,0;-1.2889,-3.5362,0;.4457,-4.542,0;.868,-1.5037,0;-.4167,-3.0365,0;-3.317,-5.9332,0;-1.3832,-7.5084,0;-2.9528,-1.4791,0;5.648,-2.3207,0;2.4406,-7.5454,0;3.0028,-2.2695,0;.7827,-5.4835,0;.002,2.0079,0;1.734,2.0079,0;-4.6411,-4.8166,0;.2475,-6.9246,0;-3.2577,-3.1841,0;4.489,-3.6078,0;2.7504,-5.8413,0;0,-1.0058,0;.455,-3.5369,0;-3.0121,-4.2282,0;-1.0734,-5.8043,0;-1.6287,-2.5957,0;3.9538,-1.9605,0;1.1197,-6.425,0;.2256,-2.2701,0;-4.5614,1.3963,0;-4.5603,2.8957,0;-3.2668,.6399,0;.002,5.5183,0;1.3021,4.7714,0;-3.2556,3.6451,0;-1.961,1.3874,0;-1.2982,4.7714,0;1.3032,3.2669,0;3.7858,-.5036,0;-.4337,.2487,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.7873,-1.5045,0;-1.4625,-5.0053,0;-.1068,-5.4261,0;-1.7815,-3.6223,0;.9387,-4.4588,0;1.1887,-1.8873,0;-.7376,-2.653,0;-3.7872,-6.1031,0;-2.8467,-5.7633,0;-3.1471,-6.4034,0;-1.7645,-7.185,0;-1.0019,-7.8318,0;-1.7066,-7.8897,0;-3.4231,-1.649,0;-2.4826,-1.3092,0;-3.1227,-1.0089,0;5.8025,-2.7962,0;5.4935,-1.8452,0;6.1236,-2.1662,0;1.9698,-7.7139,0;2.9113,-7.3769,0;2.6091,-8.0162,0;3.1573,-2.745,0;2.5272,-2.424,0;1.2535,-5.315,0;.3119,-5.652,0;-.431,1.7579,0;
Duplicates	CHEMBL5194782
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194782.sdf