CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102955_t1 (3066)

Formula C₃₈H₃₉N₅O₅

MW 645.76

InChIKey JOMJUWAAYRJJBC-DKULXHMINA-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 1

XLogP3 0

XLogP 4.74

logP 5.9957

PSA 125.65

MR 181.83

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.93163

PM7_Total_Energy_ev -7600.58064

PM7_Electronic_Energy_ev -84270.62497

PM7_Dipole_Debye 4.7803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 617.03

PM7_COSMO_Volue_cubic_ang 797.06

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.3587501120071686

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[(4-benzyloxyphenyl)methyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CCNC(=O)CN(C(=O)C(Cc2cnc[nH]2)NC(=O)OCc3ccccc3)Cc4ccc(cc4)OCc5ccccc5

Canonical_SMILES O=C(CN(C(=O)[C@H](Cc1[nH]cnc1)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/h40-42H

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;s21s27;s20d21;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;s39;s41;s42;/rC:-12.0273,2.9343,0;.2419,-4.6984,0;2.5956,4.7466,0;-11.2863,3.6059,0;-11.8218,1.9556,0;-.4991,-5.37,0;.0365,-3.7197,0;2.2897,3.7946,0;1.9283,5.4915,0;-10.3302,3.2956,0;-10.8657,1.6453,0;-1.4552,-5.0597,0;-.9197,-3.4094,0;1.3065,3.5852,0;.9451,5.2821,0;-3.2476,-.8221,0;-4.9446,-1.1835,0;-3.0382,-1.8053,0;-4.7352,-2.1666,0;;1.3131,.9519,0;-10.1151,2.3138,0;-4.1997,-.5162,0;-1.6703,-4.0779,0;.6293,4.3279,0;-3.781,-2.4825,0;-.3065,.9519,0;-6.5186,2.0572,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-9.1639,2.0051,0;-4.408,.4619,0;-2.6215,-3.7692,0;-.3488,4.1196,0;-1.9711,1.492,0;-5.5675,1.7486,0;-8.2127,1.6965,0;-2.9222,1.8007,0;.5007,1.5426,0;1.0014,0,0;-7.2615,1.3878,0;-2.6136,2.7519,0;-4.6163,1.4399,0;-6.7269,3.0353,0;-4.0817,3.0874,0;-.9661,2.2173,0;-3.5727,-3.4606,0;-1.3269,3.9113,0;-12.5029,3.0886,0;.7175,-4.8527,0;3.0846,4.8508,0;-11.3912,4.0947,0;-12.1938,1.6214,0;-.3942,-5.8589,0;.4084,-3.3855,0;2.6249,3.4236,0;2.0833,5.9669,0;-9.9598,3.6314,0;-10.763,1.156,0;-1.8256,-5.3955,0;-1.0224,-2.9201,0;1.1536,3.1091,0;.6115,5.6546,0;-2.8767,-.4869,0;-5.4199,-1.0285,0;-2.5622,-1.9582,0;-5.1076,-2.5003,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.0096,2.4807,0;-9.3182,1.5295,0;-4.897,.3577,0;-3.919,.566,0;-2.7758,-4.2448,0;-2.4672,-3.2937,0;-.2447,3.6306,0;-.4529,4.6087,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-5.4131,2.2242,0;-5.7218,1.273,0;-8.0584,2.172,0;-8.367,1.2209,0;-3.0766,1.3251,0;.4999,2.0426,0;-7.1574,.8988,0;-2.9483,3.1233,0;

Duplicates CHEMBL102955_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.sdf

Formula	C₃₈H₃₉N₅O₅
MW	645.76
InChIKey	JOMJUWAAYRJJBC-DKULXHMINA-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	1
XLogP3	0
XLogP	4.74
logP	5.9957
PSA	125.65
MR	181.83
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.93163
PM7_Total_Energy_ev	-7600.58064
PM7_Electronic_Energy_ev	-84270.62497
PM7_Dipole_Debye	4.7803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	617.03
PM7_COSMO_Volue_cubic_ang	797.06
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.3587501120071686
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[(4-benzyloxyphenyl)methyl-[2-oxo-2-(2-phenylethylamino)ethyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CCNC(=O)CN(C(=O)C(Cc2cnc[nH]2)NC(=O)OCc3ccccc3)Cc4ccc(cc4)OCc5ccccc5
Canonical_SMILES	O=C(CN(C(=O)[C@H](Cc1[nH]cnc1)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/h40-42H
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;s21s27;s20d21;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;s39;s41;s42;/rC:-12.0273,2.9343,0;.2419,-4.6984,0;2.5956,4.7466,0;-11.2863,3.6059,0;-11.8218,1.9556,0;-.4991,-5.37,0;.0365,-3.7197,0;2.2897,3.7946,0;1.9283,5.4915,0;-10.3302,3.2956,0;-10.8657,1.6453,0;-1.4552,-5.0597,0;-.9197,-3.4094,0;1.3065,3.5852,0;.9451,5.2821,0;-3.2476,-.8221,0;-4.9446,-1.1835,0;-3.0382,-1.8053,0;-4.7352,-2.1666,0;;1.3131,.9519,0;-10.1151,2.3138,0;-4.1997,-.5162,0;-1.6703,-4.0779,0;.6293,4.3279,0;-3.781,-2.4825,0;-.3065,.9519,0;-6.5186,2.0572,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-9.1639,2.0051,0;-4.408,.4619,0;-2.6215,-3.7692,0;-.3488,4.1196,0;-1.9711,1.492,0;-5.5675,1.7486,0;-8.2127,1.6965,0;-2.9222,1.8007,0;.5007,1.5426,0;1.0014,0,0;-7.2615,1.3878,0;-2.6136,2.7519,0;-4.6163,1.4399,0;-6.7269,3.0353,0;-4.0817,3.0874,0;-.9661,2.2173,0;-3.5727,-3.4606,0;-1.3269,3.9113,0;-12.5029,3.0886,0;.7175,-4.8527,0;3.0846,4.8508,0;-11.3912,4.0947,0;-12.1938,1.6214,0;-.3942,-5.8589,0;.4084,-3.3855,0;2.6249,3.4236,0;2.0833,5.9669,0;-9.9598,3.6314,0;-10.763,1.156,0;-1.8256,-5.3955,0;-1.0224,-2.9201,0;1.1536,3.1091,0;.6115,5.6546,0;-2.8767,-.4869,0;-5.4199,-1.0285,0;-2.5622,-1.9582,0;-5.1076,-2.5003,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.0096,2.4807,0;-9.3182,1.5295,0;-4.897,.3577,0;-3.919,.566,0;-2.7758,-4.2448,0;-2.4672,-3.2937,0;-.2447,3.6306,0;-.4529,4.6087,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-5.4131,2.2242,0;-5.7218,1.273,0;-8.0584,2.172,0;-8.367,1.2209,0;-3.0766,1.3251,0;.4999,2.0426,0;-7.1574,.8988,0;-2.9483,3.1233,0;
Duplicates	CHEMBL102955_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102955_t1.sdf