CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100202_p0 (222)

Formula C₃₃H₄₈N₄O₉

MW 644.76

InChIKey QKJXLWOPHXZODX-OUKRLQLZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.87

logP 3.0935

PSA 191.44

MR 172.172

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -391.3254

PM7_Total_Energy_ev -8105.60666

PM7_Electronic_Energy_ev -93160.88335

PM7_Dipole_Debye 7.53203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 583.1

PM7_COSMO_Volue_cubic_ang 835.72

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.953

PM7_Global_Hardness_ev 4.4765

PM7_Global_Softness_ev 0.22338880822070814

PM7_Chemical_Potential_ev -4.4585

PM7_Electronigativity_ev 4.4585

PM7_Back_Donation_Energy_ev -1.119125

PM7_Electrophilicity_ev 2.2202861889869316

OPENEYE_Name (2~{R})-2-[[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S})-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl]amino]-5-[[2-[[(1~{R})-1-carboxyethyl]amino]-2-oxo-ethyl]-methyl-amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)NC(C(=O)O)CCC(=O)N(C)CC(=O)NC(C(=O)O)C)C)NC(=O)C)C)C)OC

Canonical_SMILES CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(CC(=O)N[C@@H](C(=O)O)C)C)C)NC(=O)C)C)C)Cc1ccccc1

InChI 1/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/f/h34-36,42,44H

InChI_3D 1S/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/b14-13+,20-17+/t21-,22-,23+,26-,27+,28-/m0/s1

AuxInfo 1/1/N:17,19,20,21,18,22,23,1,2,3,4,5,7,8,27,25,9,24,26,10,28,30,31,11,6,29,32,33,13,12,14,15,16,35,34,36,37,38,40,39,41,42,44,43,45,46/E:(9,10)(11,12)(42,43)(44,45)/F:17,19,20,21,18,22,23,1,2,3,4,5,7,8,27,25,9,24,26,10,28,30,31,11,6,29,32,33,13,12,14,15,16,35,34,36,37,38,40,39,41,44,42,45,43,46/E:(9,10)(11,12)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;;;;s10;s11;;;;;;s6;s12;s13;s25;s9s19;s8;s14s20s29;s15s21;s16s27;s24s28;s11s29;s13s31;s14s32;s12s22s26;d11;d12;d13;d14;d15;d16;s15;s16;s23s33;s1;s2;s3;s4;s5;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.7425,0;-1.5,7.6085,0;-1,5.0104,0;-1.5,5.8764,0;-2.7321,8.4745,0;3.5981,11.4386,0;4.0981,14.0367,0;.366,8.8405,0;6.4641,14.4027,0;2.9641,8.3405,0;-2.5,5.8764,0;-3.5981,8.9745,0;1,5.0104,0;0,10.2066,0;4.732,15.4027,0;2.0981,12.3046,0;2,4.0104,0;0,3.0104,0;3.0981,10.5726,0;3.5981,13.1707,0;2.5981,9.7066,0;0,5.0104,0;-1,8.4745,0;-.5,9.3405,0;5.5981,14.9027,0;2.0981,8.8405,0;0,4.0104,0;-1.866,8.9745,0;5.0981,14.0367,0;1.232,9.3405,0;3.0981,12.3046,0;-2.7321,7.4745,0;4.5981,11.4386,0;3.5981,14.9027,0;.366,7.8405,0;6.4641,13.4027,0;2.9641,7.3405,0;7.3301,14.9027,0;3.8301,8.8405,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.7425,0;-2,7.6085,0;-1.25,4.5774,0;-2.5,5.3764,0;-2.5,6.3764,0;-3,5.8764,0;-3.8481,8.5415,0;-3.3481,9.4075,0;-4.0311,9.2245,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-.433,10.4566,0;.433,9.9566,0;.25,10.6396,0;4.982,15.8357,0;4.482,14.9697,0;4.299,15.6527,0;2.0981,11.8046,0;2.0981,12.8046,0;1.5981,12.3046,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.5311,10.3226,0;2.6651,10.8226,0;4.0311,12.9207,0;3.1651,13.4207,0;3.0311,9.4566,0;2.1651,9.9566,0;0,5.5104,0;-.567,8.2245,0;-.933,9.5905,0;5.8481,15.3357,0;1.8481,8.4075,0;-.5,4.0104,0;-1.866,9.4745,0;5.3481,13.6037,0;1.232,9.8405,0;7.7631,14.6527,0;4.2631,8.5905,0;

Duplicates CHEMBL100202_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.sdf

Formula	C₃₃H₄₈N₄O₉
MW	644.76
InChIKey	QKJXLWOPHXZODX-OUKRLQLZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.87
logP	3.0935
PSA	191.44
MR	172.172
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-391.3254
PM7_Total_Energy_ev	-8105.60666
PM7_Electronic_Energy_ev	-93160.88335
PM7_Dipole_Debye	7.53203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	583.1
PM7_COSMO_Volue_cubic_ang	835.72
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.953
PM7_Global_Hardness_ev	4.4765
PM7_Global_Softness_ev	0.22338880822070814
PM7_Chemical_Potential_ev	-4.4585
PM7_Electronigativity_ev	4.4585
PM7_Back_Donation_Energy_ev	-1.119125
PM7_Electrophilicity_ev	2.2202861889869316
OPENEYE_Name	(2~{R})-2-[[(2~{S},3~{S},4~{E},6~{E},8~{S},9~{S})-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoyl]amino]-5-[[2-[[(1~{R})-1-carboxyethyl]amino]-2-oxo-ethyl]-methyl-amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CC(C(C=C(C=CC(C(C(=O)NC(C(=O)O)CCC(=O)N(C)CC(=O)NC(C(=O)O)C)C)NC(=O)C)C)C)OC
Canonical_SMILES	CO[C@H]([C@H](/C=C(/C=C/[C@@H]([C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(CC(=O)N[C@@H](C(=O)O)C)C)C)NC(=O)C)C)C)Cc1ccccc1
InChI	1/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/f/h34-36,42,44H
InChI_3D	1S/C33H48N4O9/c1-20(17-21(2)28(46-7)18-25-11-9-8-10-12-25)13-14-26(35-24(5)38)22(3)31(41)36-27(33(44)45)15-16-30(40)37(6)19-29(39)34-23(4)32(42)43/h8-14,17,21-23,26-28H,15-16,18-19H2,1-7H3,(H,34,39)(H,35,38)(H,36,41)(H,42,43)(H,44,45)/b14-13+,20-17+/t21-,22-,23+,26-,27+,28-/m0/s1
AuxInfo	1/1/N:17,19,20,21,18,22,23,1,2,3,4,5,7,8,27,25,9,24,26,10,28,30,31,11,6,29,32,33,13,12,14,15,16,35,34,36,37,38,40,39,41,42,44,43,45,46/E:(9,10)(11,12)(42,43)(44,45)/F:17,19,20,21,18,22,23,1,2,3,4,5,7,8,27,25,9,24,26,10,28,30,31,11,6,29,32,33,13,12,14,15,16,35,34,36,37,38,40,39,41,44,42,45,43,46/E:(9,10)(11,12)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s7w9;;;;;;;s10;s11;;;;;;s6;s12;s13;s25;s9s19;s8;s14s20s29;s15s21;s16s27;s24s28;s11s29;s13s31;s14s32;s12s22s26;d11;d12;d13;d14;d15;d16;s15;s16;s23s33;s1;s2;s3;s4;s5;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,6.7425,0;-1.5,7.6085,0;-1,5.0104,0;-1.5,5.8764,0;-2.7321,8.4745,0;3.5981,11.4386,0;4.0981,14.0367,0;.366,8.8405,0;6.4641,14.4027,0;2.9641,8.3405,0;-2.5,5.8764,0;-3.5981,8.9745,0;1,5.0104,0;0,10.2066,0;4.732,15.4027,0;2.0981,12.3046,0;2,4.0104,0;0,3.0104,0;3.0981,10.5726,0;3.5981,13.1707,0;2.5981,9.7066,0;0,5.0104,0;-1,8.4745,0;-.5,9.3405,0;5.5981,14.9027,0;2.0981,8.8405,0;0,4.0104,0;-1.866,8.9745,0;5.0981,14.0367,0;1.232,9.3405,0;3.0981,12.3046,0;-2.7321,7.4745,0;4.5981,11.4386,0;3.5981,14.9027,0;.366,7.8405,0;6.4641,13.4027,0;2.9641,7.3405,0;7.3301,14.9027,0;3.8301,8.8405,0;1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,6.7425,0;-2,7.6085,0;-1.25,4.5774,0;-2.5,5.3764,0;-2.5,6.3764,0;-3,5.8764,0;-3.8481,8.5415,0;-3.3481,9.4075,0;-4.0311,9.2245,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-.433,10.4566,0;.433,9.9566,0;.25,10.6396,0;4.982,15.8357,0;4.482,14.9697,0;4.299,15.6527,0;2.0981,11.8046,0;2.0981,12.8046,0;1.5981,12.3046,0;2,3.5104,0;2,4.5104,0;2.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;3.5311,10.3226,0;2.6651,10.8226,0;4.0311,12.9207,0;3.1651,13.4207,0;3.0311,9.4566,0;2.1651,9.9566,0;0,5.5104,0;-.567,8.2245,0;-.933,9.5905,0;5.8481,15.3357,0;1.8481,8.4075,0;-.5,4.0104,0;-1.866,9.4745,0;5.3481,13.6037,0;1.232,9.8405,0;7.7631,14.6527,0;4.2631,8.5905,0;
Duplicates	CHEMBL100202_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100202_p0.sdf