CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104518_s0_p7 (4702)

Formula C₃₂H₄₁N₄O₉

MW 625.7

InChIKey BIGZYTUFFUUZFA-RKYJHNJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.7

logP 4.0173

PSA 175.59

MR 168.791

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.70072

PM7_Total_Energy_ev -7881.4158

PM7_Electronic_Energy_ev -79922.77757

PM7_Dipole_Debye 23.44666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.288

PM7_LUMO_Energy_ev -4.45

PM7_COSMO_Area_square_ang 607.85

PM7_COSMO_Volue_cubic_ang 753.96

PM7_Electron_Affinity_ev 4.45

PM7_Ionization_Energy_ev 11.288

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -7.869

PM7_Electronigativity_ev 7.869

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 9.055449107926295

OPENEYE_Name [[4-[[(1~{S})-1-[(4-acetoxyphenyl)methyl]-2-[4-(2-isopropoxy-2-oxo-ethoxy)-1-piperidyl]-2-oxo-ethyl]carbamoyl]phenyl]-(ethoxycarbonylamino)methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])NC(=O)OCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OC(C)C)Cc3ccc(cc3)OC(=O)C

Canonical_SMILES CCOC(=O)NC(=[NH2])c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)OC(C)C)Cc1ccc(cc1)OC(=O)C

InChI 1/C32H40N4O9/c1-5-42-32(41)35-29(33)23-8-10-24(11-9-23)30(39)34-27(18-22-6-12-26(13-7-22)45-21(4)37)31(40)36-16-14-25(15-17-36)43-19-28(38)44-20(2)3/h6-13,20,25,27H,5,14-19H2,1-4H3,(H,34,39)(H2,33,35,41)/p+1/fC32H41N4O9/h34-35H,33H2/q+1

InChI_3D 1S/C32H41N4O9/c1-5-42-32(41)35-29(33)23-8-10-24(11-9-23)30(39)34-27(18-22-6-12-26(13-7-22)45-21(4)37)31(40)36-16-14-25(15-17-36)43-19-28(38)44-20(2)3/h6-13,20,25,27H,5,14-19,33H2,1-4H3,(H,34,39)(H,35,41)/t27-/m0/s1

AuxInfo 1/1/N:25,26,27,24,30,5,6,1,2,3,4,7,8,19,20,21,22,28,29,32,16,11,9,10,23,12,31,17,13,14,15,18,33,36,35,34,39,40,37,38,41,44,45,43,42/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;;s19;s20;s19s20;s16;;;;s11;s17;s25;s15s28;s26s27;d13;s15s21s22;s13s18;s14s31;d14;d15;d16;d17;d18;s12s16;s17s32;s18s30;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s33;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;5.8547,7.3906,0;2.4077,-2.875,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,7.8906,0;-3.1392,12.1797,0;3.268,-4.111,0;4.8014,-2.8269,0;1.7321,4.0104,0;1.7656,-2.1083,0;-2.6392,11.3136,0;.866,3.5104,0;4.0347,-3.469,0;-3.6392,7.8495,0;0,2.0104,0;-2.1392,8.7156,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;6.7207,7.8906,0;2.0647,-3.8144,0;-3.6392,9.5816,0;5.8547,6.3906,0;3.3926,-2.7023,0;-2.1392,10.4476,0;1.1236,-1.3417,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.2387,8.3236,0;4.7387,7.4576,0;4.5556,8.1406,0;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;3.5891,-4.4943,0;2.947,-3.7277,0;2.8847,-4.432,0;4.4803,-2.4436,0;5.1224,-3.2103,0;5.1847,-2.5059,0;1.9821,3.5774,0;1.4821,4.4434,0;2.149,-1.7873,0;1.3823,-2.4294,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;4.3557,-3.8523,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;-3.8892,7.4165,0;

Duplicates CHEMBL104518_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.sdf

Formula	C₃₂H₄₁N₄O₉
MW	625.7
InChIKey	BIGZYTUFFUUZFA-RKYJHNJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.7
logP	4.0173
PSA	175.59
MR	168.791
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.70072
PM7_Total_Energy_ev	-7881.4158
PM7_Electronic_Energy_ev	-79922.77757
PM7_Dipole_Debye	23.44666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.288
PM7_LUMO_Energy_ev	-4.45
PM7_COSMO_Area_square_ang	607.85
PM7_COSMO_Volue_cubic_ang	753.96
PM7_Electron_Affinity_ev	4.45
PM7_Ionization_Energy_ev	11.288
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-7.869
PM7_Electronigativity_ev	7.869
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	9.055449107926295
OPENEYE_Name	[[4-[[(1~{S})-1-[(4-acetoxyphenyl)methyl]-2-[4-(2-isopropoxy-2-oxo-ethoxy)-1-piperidyl]-2-oxo-ethyl]carbamoyl]phenyl]-(ethoxycarbonylamino)methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])NC(=O)OCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OC(C)C)Cc3ccc(cc3)OC(=O)C
Canonical_SMILES	CCOC(=O)NC(=[NH2])c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)OC(C)C)Cc1ccc(cc1)OC(=O)C
InChI	1/C32H40N4O9/c1-5-42-32(41)35-29(33)23-8-10-24(11-9-23)30(39)34-27(18-22-6-12-26(13-7-22)45-21(4)37)31(40)36-16-14-25(15-17-36)43-19-28(38)44-20(2)3/h6-13,20,25,27H,5,14-19H2,1-4H3,(H,34,39)(H2,33,35,41)/p+1/fC32H41N4O9/h34-35H,33H2/q+1
InChI_3D	1S/C32H41N4O9/c1-5-42-32(41)35-29(33)23-8-10-24(11-9-23)30(39)34-27(18-22-6-12-26(13-7-22)45-21(4)37)31(40)36-16-14-25(15-17-36)43-19-28(38)44-20(2)3/h6-13,20,25,27H,5,14-19,33H2,1-4H3,(H,34,39)(H,35,41)/t27-/m0/s1
AuxInfo	1/1/N:25,26,27,24,30,5,6,1,2,3,4,7,8,19,20,21,22,28,29,32,16,11,9,10,23,12,31,17,13,14,15,18,33,36,35,34,39,40,37,38,41,44,45,43,42/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;;s19;s20;s19s20;s16;;;;s11;s17;s25;s15s28;s26s27;d13;s15s21s22;s13s18;s14s31;d14;d15;d16;d17;d18;s12s16;s17s32;s18s30;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s33;/rC:-1.1391,6.9864,0;-2.6417,6.1189,0;-.6365,6.1159,0;-2.1391,5.2484,0;2.5952,5.5104,0;3.4627,4.0079,0;3.4657,6.013,0;4.3332,4.5105,0;-2.1392,6.9835,0;-1.134,5.2425,0;2.5981,4.5104,0;4.3391,5.5156,0;-2.6392,7.8495,0;-.634,4.3764,0;0,3.0104,0;5.8547,7.3906,0;2.4077,-2.875,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9887,7.8906,0;-3.1392,12.1797,0;3.268,-4.111,0;4.8014,-2.8269,0;1.7321,4.0104,0;1.7656,-2.1083,0;-2.6392,11.3136,0;.866,3.5104,0;4.0347,-3.469,0;-3.6392,7.8495,0;0,2.0104,0;-2.1392,8.7156,0;.366,4.3764,0;-1.134,3.5104,0;-.866,3.5104,0;6.7207,7.8906,0;2.0647,-3.8144,0;-3.6392,9.5816,0;5.8547,6.3906,0;3.3926,-2.7023,0;-2.1392,10.4476,0;1.1236,-1.3417,0;-.8898,7.4198,0;-3.1417,6.1196,0;-.1366,6.1174,0;-2.3904,4.8161,0;2.1618,5.7598,0;3.4619,3.5079,0;3.4642,6.513,0;4.7655,4.2592,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.2387,8.3236,0;4.7387,7.4576,0;4.5556,8.1406,0;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;3.5891,-4.4943,0;2.947,-3.7277,0;2.8847,-4.432,0;4.4803,-2.4436,0;5.1224,-3.2103,0;5.1847,-2.5059,0;1.9821,3.5774,0;1.4821,4.4434,0;2.149,-1.7873,0;1.3823,-2.4294,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;4.3557,-3.8523,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;-3.8892,7.4165,0;
Duplicates	CHEMBL104518_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104518_s0_p7.sdf