CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106349_s0_p7 (6677)

Formula C₂₇H₃₂N₄O₈

MW 540.57

InChIKey BHNLTXGSRWSNFR-BLUBFANVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.82

logP 2.9306

PSA 180.52

MR 145.381

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.84941

PM7_Total_Energy_ev -6854.90376

PM7_Electronic_Energy_ev -67002.78768

PM7_Dipole_Debye 10.64059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 493.3

PM7_COSMO_Volue_cubic_ang 629.56

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 3.8630920602083036

OPENEYE_Name 2-[[1-[(2~{S})-2-[[4-[azaniumylidene-(ethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate

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

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

InChI 1/C27H32N4O8/c1-2-38-27(37)30-24(28)18-5-7-19(8-6-18)25(35)29-22(15-17-3-9-20(32)10-4-17)26(36)31-13-11-21(12-14-31)39-16-23(33)34/h3-10,21-22,32H,2,11-16H2,1H3,(H,29,35)(H,33,34)(H2,28,30,37)/f/h29-30H,28H2

InChI_3D 1S/C27H33N4O8/c1-2-38-27(37)30-24(28)18-5-7-19(8-6-18)25(35)29-22(15-17-3-9-20(32)10-4-17)26(36)31-13-11-21(12-14-31)39-16-23(33)34/h3-10,21-22,32H,2,11-16,28H2,1H3,(H,29,35)(H,30,37)(H,33,34)/t22-/m0/s1

AuxInfo 1/1/N:23,26,5,6,1,2,3,4,7,8,18,19,20,21,24,25,11,9,10,12,22,27,16,13,14,15,17,28,31,30,29,36,34,37,32,33,35,38,39/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;s18;s19;s18s19;;s11;s16;s23;s15s24;d13;s15s20s21;s13s17;s14s27;d14;d15;d16;d17;s12;s16;s17s26;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s36;s28;/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;2.4077,-2.875,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1392,12.1797,0;1.7321,4.0104,0;1.7656,-2.1083,0;-2.6392,11.3136,0;.866,3.5104,0;-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;2.0647,-3.8144,0;-3.6392,9.5816,0;5.2052,6.0156,0;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;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;1.9821,3.5774,0;1.4821,4.4434,0;1.3823,-2.4294,0;2.149,-1.7873,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;5.2052,6.5156,0;-3.8892,7.4165,0;

Duplicates CHEMBL106349_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.sdf

Formula	C₂₇H₃₂N₄O₈
MW	540.57
InChIKey	BHNLTXGSRWSNFR-BLUBFANVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.82
logP	2.9306
PSA	180.52
MR	145.381
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.84941
PM7_Total_Energy_ev	-6854.90376
PM7_Electronic_Energy_ev	-67002.78768
PM7_Dipole_Debye	10.64059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	493.3
PM7_COSMO_Volue_cubic_ang	629.56
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	3.8630920602083036
OPENEYE_Name	2-[[1-[(2~{S})-2-[[4-[azaniumylidene-(ethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=[NH2+])NC(=O)OCC)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)[O-])Cc3ccc(cc3)O
Canonical_SMILES	CCOC(=O)NC(=[NH2])c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O)Cc1ccc(cc1)O
InChI	1/C27H32N4O8/c1-2-38-27(37)30-24(28)18-5-7-19(8-6-18)25(35)29-22(15-17-3-9-20(32)10-4-17)26(36)31-13-11-21(12-14-31)39-16-23(33)34/h3-10,21-22,32H,2,11-16H2,1H3,(H,29,35)(H,33,34)(H2,28,30,37)/f/h29-30H,28H2
InChI_3D	1S/C27H33N4O8/c1-2-38-27(37)30-24(28)18-5-7-19(8-6-18)25(35)29-22(15-17-3-9-20(32)10-4-17)26(36)31-13-11-21(12-14-31)39-16-23(33)34/h3-10,21-22,32H,2,11-16,28H2,1H3,(H,29,35)(H,30,37)(H,33,34)/t22-/m0/s1
AuxInfo	1/1/N:23,26,5,6,1,2,3,4,7,8,18,19,20,21,24,25,11,9,10,12,22,27,16,13,14,15,17,28,31,30,29,36,34,37,32,33,35,38,39/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(33,34)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;s10;;;;;;s18;s19;s18s19;;s11;s16;s23;s15s24;d13;s15s20s21;s13s17;s14s27;d14;d15;d16;d17;s12;s16;s17s26;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s36;s28;/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;2.4077,-2.875,0;-2.6392,9.5816,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1392,12.1797,0;1.7321,4.0104,0;1.7656,-2.1083,0;-2.6392,11.3136,0;.866,3.5104,0;-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;2.0647,-3.8144,0;-3.6392,9.5816,0;5.2052,6.0156,0;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;-2.7062,12.4297,0;-3.5722,11.9297,0;-3.3892,12.6127,0;1.9821,3.5774,0;1.4821,4.4434,0;1.3823,-2.4294,0;2.149,-1.7873,0;-3.0722,11.0636,0;-2.2062,11.5636,0;1.116,3.0774,0;-3.8892,8.2825,0;-1.6392,8.7156,0;.616,4.8094,0;5.2052,6.5156,0;-3.8892,7.4165,0;
Duplicates	CHEMBL106349_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106349_s0_p7.sdf