CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102955_t0 (3065)

Formula C₃₈H₃₉N₅O₅

MW 645.76

InChIKey JOMJUWAAYRJJBC-VEBDDADUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 5.9957

PSA 125.65

MR 181.83

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.41407

PM7_Total_Energy_ev -7600.3158

PM7_Electronic_Energy_ev -83412.79879

PM7_Dipole_Debye 9.18477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.072

PM7_COSMO_Area_square_ang 627.37

PM7_COSMO_Volue_cubic_ang 801.66

PM7_Electron_Affinity_ev 0.072

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.3165775401069517

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[(4-benzyloxyphenyl)methyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCNC(=O)CN(C(=O)C(Cc2c[nH]cn2)NC(=O)OCc3ccccc3)Cc4ccc(cc4)OCc5ccccc5

Canonical_SMILES O=C(CN(C(=O)[C@H](Cc1nc[nH]c1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)NCCc1ccccc1

InChI 1/C38H39N5O5/c44-36(40-21-20-29-10-4-1-5-11-29)25-43(24-30-16-18-34(19-17-30)47-26-31-12-6-2-7-13-31)37(45)35(22-33-23-39-28-41-33)42-38(46)48-27-32-14-8-3-9-15-32/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/f/h39-40,42H

InChI_3D 1S/C38H39N5O5/c44-36(40-21-20-29-10-4-1-5-11-29)25-43(24-30-16-18-34(19-17-30)47-26-31-12-6-2-7-13-31)37(45)35(22-33-23-39-28-41-33)42-38(46)48-27-32-14-8-3-9-15-32/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/t35-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,31,37,35,20,32,36,33,34,21,22,23,24,25,27,26,38,28,29,30,40,41,39,42,43,44,45,46,47,48/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;d10s11;s16d17;d12s13;d14s15;s18d19;d20;;;;s22;s23;s24;s25;s27;s28;s31;s29s35;d21s27;s20s21;s28s37;s30s38;s29s32s36;d28;d29;d30;s26s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s40;s41;s42;/rC:-8.0186,-9.4372,0;-2.5664,3.9443,0;4.8835,-2.3204,0;-7.0245,-9.5459,0;-8.4268,-8.5242,0;-3.5605,4.0531,0;-2.1582,3.0314,0;4.077,-1.7292,0;4.7806,-3.3151,0;-6.4326,-8.7334,0;-7.8349,-7.7118,0;-4.1524,3.2406,0;-2.7501,2.219,0;3.1582,-2.1368,0;3.8617,-3.7228,0;-3.1159,-1.2422,0;-4.7019,-1.9458,0;-3.5236,-.3234,0;-5.1095,-1.027,0;;1.6196,0,0;-6.8348,-7.8123,0;-3.7071,-2.0488,0;-3.7502,2.3195,0;3.0459,-3.1357,0;-4.5224,-.2111,0;.3065,-.9519,0;-4.0738,-5.4934,0;-1.9017,-3.9828,0;.4095,-3.3579,0;-6.2459,-7.004,0;-3.3016,-2.9629,0;-4.3391,1.5112,0;2.1318,-3.5412,0;-.724,-2.3663,0;-3.485,-4.6852,0;-5.6571,-6.1958,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-5.0682,-5.3876,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;-3.6683,-6.4075,0;-1.4962,-4.8969,0;.5153,-2.3635,0;-4.9279,.703,0;1.2177,-3.9467,0;-8.313,-9.8413,0;-2.272,4.3485,0;5.3406,-2.1177,0;-6.8224,-10.0032,0;-8.9241,-8.472,0;-3.7626,4.5104,0;-1.6609,2.9792,0;4.1306,-1.2321,0;5.1851,-3.609,0;-5.9356,-8.7878,0;-8.039,-7.2553,0;-4.6494,3.295,0;-2.546,1.7625,0;2.7549,-1.8412,0;3.8103,-4.2201,0;-2.6188,-1.2959,0;-4.9957,-2.3503,0;-3.2279,.0799,0;-5.6068,-.9755,0;-.4756,.1543,0;2.0953,.1539,0;-5.8418,-7.2985,0;-6.65,-6.7096,0;-3.7587,-3.1656,0;-2.8446,-2.7601,0;-4.7432,1.8057,0;-3.935,1.2168,0;1.929,-3.0842,0;2.3345,-3.9983,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-3.0808,-4.9796,0;-3.8891,-4.3907,0;-5.2529,-6.4902,0;-6.0612,-5.9014,0;-1.717,-2.8801,0;.8064,1.0907,0;-5.271,-4.9305,0;-.5575,-4.2606,0;

Duplicates CHEMBL102955_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.sdf

Formula	C₃₈H₃₉N₅O₅
MW	645.76
InChIKey	JOMJUWAAYRJJBC-VEBDDADUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	5.9957
PSA	125.65
MR	181.83
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.41407
PM7_Total_Energy_ev	-7600.3158
PM7_Electronic_Energy_ev	-83412.79879
PM7_Dipole_Debye	9.18477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.072
PM7_COSMO_Area_square_ang	627.37
PM7_COSMO_Volue_cubic_ang	801.66
PM7_Electron_Affinity_ev	0.072
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.3165775401069517
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[(4-benzyloxyphenyl)methyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCNC(=O)CN(C(=O)C(Cc2c[nH]cn2)NC(=O)OCc3ccccc3)Cc4ccc(cc4)OCc5ccccc5
Canonical_SMILES	O=C(CN(C(=O)[C@H](Cc1nc[nH]c1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)NCCc1ccccc1
InChI	1/C38H39N5O5/c44-36(40-21-20-29-10-4-1-5-11-29)25-43(24-30-16-18-34(19-17-30)47-26-31-12-6-2-7-13-31)37(45)35(22-33-23-39-28-41-33)42-38(46)48-27-32-14-8-3-9-15-32/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/f/h39-40,42H
InChI_3D	1S/C38H39N5O5/c44-36(40-21-20-29-10-4-1-5-11-29)25-43(24-30-16-18-34(19-17-30)47-26-31-12-6-2-7-13-31)37(45)35(22-33-23-39-28-41-33)42-38(46)48-27-32-14-8-3-9-15-32/h1-19,23,28,35H,20-22,24-27H2,(H,39,41)(H,40,44)(H,42,46)/t35-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,31,37,35,20,32,36,33,34,21,22,23,24,25,27,26,38,28,29,30,40,41,39,42,43,44,45,46,47,48/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;d10s11;s16d17;d12s13;d14s15;s18d19;d20;;;;s22;s23;s24;s25;s27;s28;s31;s29s35;d21s27;s20s21;s28s37;s30s38;s29s32s36;d28;d29;d30;s26s33;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s40;s41;s42;/rC:-8.0186,-9.4372,0;-2.5664,3.9443,0;4.8835,-2.3204,0;-7.0245,-9.5459,0;-8.4268,-8.5242,0;-3.5605,4.0531,0;-2.1582,3.0314,0;4.077,-1.7292,0;4.7806,-3.3151,0;-6.4326,-8.7334,0;-7.8349,-7.7118,0;-4.1524,3.2406,0;-2.7501,2.219,0;3.1582,-2.1368,0;3.8617,-3.7228,0;-3.1159,-1.2422,0;-4.7019,-1.9458,0;-3.5236,-.3234,0;-5.1095,-1.027,0;;1.6196,0,0;-6.8348,-7.8123,0;-3.7071,-2.0488,0;-3.7502,2.3195,0;3.0459,-3.1357,0;-4.5224,-.2111,0;.3065,-.9519,0;-4.0738,-5.4934,0;-1.9017,-3.9828,0;.4095,-3.3579,0;-6.2459,-7.004,0;-3.3016,-2.9629,0;-4.3391,1.5112,0;2.1318,-3.5412,0;-.724,-2.3663,0;-3.485,-4.6852,0;-5.6571,-6.1958,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-5.0682,-5.3876,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;-3.6683,-6.4075,0;-1.4962,-4.8969,0;.5153,-2.3635,0;-4.9279,.703,0;1.2177,-3.9467,0;-8.313,-9.8413,0;-2.272,4.3485,0;5.3406,-2.1177,0;-6.8224,-10.0032,0;-8.9241,-8.472,0;-3.7626,4.5104,0;-1.6609,2.9792,0;4.1306,-1.2321,0;5.1851,-3.609,0;-5.9356,-8.7878,0;-8.039,-7.2553,0;-4.6494,3.295,0;-2.546,1.7625,0;2.7549,-1.8412,0;3.8103,-4.2201,0;-2.6188,-1.2959,0;-4.9957,-2.3503,0;-3.2279,.0799,0;-5.6068,-.9755,0;-.4756,.1543,0;2.0953,.1539,0;-5.8418,-7.2985,0;-6.65,-6.7096,0;-3.7587,-3.1656,0;-2.8446,-2.7601,0;-4.7432,1.8057,0;-3.935,1.2168,0;1.929,-3.0842,0;2.3345,-3.9983,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-3.0808,-4.9796,0;-3.8891,-4.3907,0;-5.2529,-6.4902,0;-6.0612,-5.9014,0;-1.717,-2.8801,0;.8064,1.0907,0;-5.271,-4.9305,0;-.5575,-4.2606,0;
Duplicates	CHEMBL102955_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t0.sdf