CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109050_p0 (9696)

Formula C₃₅H₅₅N₇O₇

MW 685.86

InChIKey ADLPRLDREQTPOB-VMODRUQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 105

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.36

logP 4.4718

PSA 215.38

MR 186.576

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.58462

PM7_Total_Energy_ev -8413.0769

PM7_Electronic_Energy_ev -107414.95536

PM7_Dipole_Debye 4.19611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.46

PM7_COSMO_Area_square_ang 587.53

PM7_COSMO_Volue_cubic_ang 890.88

PM7_Electron_Affinity_ev 0.46

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 2.5163059044452654

OPENEYE_Name ethyl 2-[[(1~{R},2~{R})-2-[[(1~{S})-4-guanidino-1-[2-oxo-2-(2-phenylethylamino)acetyl]butyl]carbamoyl]cyclohexanecarbonyl]-(2-propylpentanoylamino)amino]acetate

SMILES c1ccc(cc1)CCNC(=O)C(=O)C(CCCN=C(N)N)NC(=O)C2CCCCC2C(=O)N(CC(=O)OCC)NC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)NN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C(=O)C(=O)NCCc1ccccc1)CCCN=C(N)N)CC(=O)OCC)CCC

InChI 1/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/f/h38,40-41H,36-37H2

InChI_3D 1S/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/t26-,27-,28+/m1/s1

AuxInfo 1/1/N:20,21,22,25,26,33,1,2,3,14,15,27,29,30,4,5,16,17,28,23,31,32,24,6,35,18,19,34,12,7,11,9,8,10,13,37,38,39,36,40,41,42,48,43,47,45,44,46,49/E:(1,2)(4,5)(8,9)(13,14)(15,16)(36,37)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s15;s9s16;s10s17s18;;;;s6;s12;s20;s21;;s27;s25;s26;s27;s23;s22;s7s28;s11s29s30;d13s31;s13;s13;s8s32;s9s34;s11;s10s24s41;d7;d8;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s37;s38;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,5.5104,0;1.5,7.8764,0;4.0276,7.234,0;6.5225,8.1148,0;6.0378,5.5138,0;-3.4641,10.0104,0;3.485,10.7256,0;4.2555,10.088,0;2.5457,10.3826,0;4.0848,9.0974,0;2.375,9.392,0;3.1437,8.7444,0;9.6243,7.4991,0;7.1382,11.2165,0;8.048,3.7936,0;0,3.0104,0;5.5327,6.3769,0;8.7553,7.994,0;6.6433,10.3476,0;-1.7321,8.0104,0;-.866,7.5104,0;7.8863,8.4889,0;6.1484,9.4786,0;-2.5981,8.5104,0;0,4.0104,0;7.5429,4.6566,0;0,7.0104,0;7.0174,8.9837,0;-3.4641,9.0104,0;-4.3301,10.5104,0;-2.5981,10.5104,0;0,5.0104,0;.5,7.8764,0;5.5225,8.1089,0;5.0276,7.2399,0;1.732,7.0104,0;1.7321,5.0104,0;2,7.0104,0;3.5328,6.365,0;7.0276,7.2517,0;5.5429,4.6448,0;7.0378,5.5197,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2337,11.1578,0;3.8665,11.0488,0;4.5029,10.5225,0;4.7261,9.9193,0;2.0457,10.3811,0;2.4578,10.8748,0;4.5848,9.1004,0;4.1755,8.6057,0;1.9048,9.5621,0;2.7613,8.4222,0;9.8717,7.9336,0;9.3768,7.0646,0;10.0587,7.2517,0;7.5726,10.9691,0;6.7037,11.464,0;7.3856,11.651,0;8.4795,4.0461,0;7.6165,3.541,0;8.3006,3.362,0;.5,3.0104,0;-.5,3.0104,0;5.9643,6.6294,0;5.1012,6.1243,0;8.5078,7.5595,0;9.0027,8.4285,0;6.2088,10.595,0;7.0778,10.1001,0;-1.9821,7.5774,0;-1.4821,8.4434,0;-1.116,7.0774,0;-.616,7.9434,0;8.1338,8.9233,0;7.6389,8.0544,0;5.901,9.0441,0;5.7139,9.7261,0;-2.3481,8.9434,0;-2.8481,8.0774,0;-.5,4.0104,0;.5,4.0104,0;7.1114,4.4041,0;7.9744,4.9092,0;-.25,6.5774,0;7.2648,9.4182,0;-4.7631,10.2604,0;-4.3301,11.0104,0;-2.5981,11.0104,0;-2.1651,10.2604,0;-.433,5.2604,0;.25,8.3094,0;5.27,8.5404,0;

Duplicates CHEMBL109050_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.sdf

Formula	C₃₅H₅₅N₇O₇
MW	685.86
InChIKey	ADLPRLDREQTPOB-VMODRUQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	105
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.36
logP	4.4718
PSA	215.38
MR	186.576
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.58462
PM7_Total_Energy_ev	-8413.0769
PM7_Electronic_Energy_ev	-107414.95536
PM7_Dipole_Debye	4.19611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.46
PM7_COSMO_Area_square_ang	587.53
PM7_COSMO_Volue_cubic_ang	890.88
PM7_Electron_Affinity_ev	0.46
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	2.5163059044452654
OPENEYE_Name	ethyl 2-[[(1~{R},2~{R})-2-[[(1~{S})-4-guanidino-1-[2-oxo-2-(2-phenylethylamino)acetyl]butyl]carbamoyl]cyclohexanecarbonyl]-(2-propylpentanoylamino)amino]acetate
SMILES	c1ccc(cc1)CCNC(=O)C(=O)C(CCCN=C(N)N)NC(=O)C2CCCCC2C(=O)N(CC(=O)OCC)NC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)NN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C(=O)C(=O)NCCc1ccccc1)CCCN=C(N)N)CC(=O)OCC)CCC
InChI	1/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/f/h38,40-41H,36-37H2
InChI_3D	1S/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/t26-,27-,28+/m1/s1
AuxInfo	1/1/N:20,21,22,25,26,33,1,2,3,14,15,27,29,30,4,5,16,17,28,23,31,32,24,6,35,18,19,34,12,7,11,9,8,10,13,37,38,39,36,40,41,42,48,43,47,45,44,46,49/E:(1,2)(4,5)(8,9)(13,14)(15,16)(36,37)/F:m/E:m/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s15;s9s16;s10s17s18;;;;s6;s12;s20;s21;;s27;s25;s26;s27;s23;s22;s7s28;s11s29s30;d13s31;s13;s13;s8s32;s9s34;s11;s10s24s41;d7;d8;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s37;s38;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,5.5104,0;1.5,7.8764,0;4.0276,7.234,0;6.5225,8.1148,0;6.0378,5.5138,0;-3.4641,10.0104,0;3.485,10.7256,0;4.2555,10.088,0;2.5457,10.3826,0;4.0848,9.0974,0;2.375,9.392,0;3.1437,8.7444,0;9.6243,7.4991,0;7.1382,11.2165,0;8.048,3.7936,0;0,3.0104,0;5.5327,6.3769,0;8.7553,7.994,0;6.6433,10.3476,0;-1.7321,8.0104,0;-.866,7.5104,0;7.8863,8.4889,0;6.1484,9.4786,0;-2.5981,8.5104,0;0,4.0104,0;7.5429,4.6566,0;0,7.0104,0;7.0174,8.9837,0;-3.4641,9.0104,0;-4.3301,10.5104,0;-2.5981,10.5104,0;0,5.0104,0;.5,7.8764,0;5.5225,8.1089,0;5.0276,7.2399,0;1.732,7.0104,0;1.7321,5.0104,0;2,7.0104,0;3.5328,6.365,0;7.0276,7.2517,0;5.5429,4.6448,0;7.0378,5.5197,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2337,11.1578,0;3.8665,11.0488,0;4.5029,10.5225,0;4.7261,9.9193,0;2.0457,10.3811,0;2.4578,10.8748,0;4.5848,9.1004,0;4.1755,8.6057,0;1.9048,9.5621,0;2.7613,8.4222,0;9.8717,7.9336,0;9.3768,7.0646,0;10.0587,7.2517,0;7.5726,10.9691,0;6.7037,11.464,0;7.3856,11.651,0;8.4795,4.0461,0;7.6165,3.541,0;8.3006,3.362,0;.5,3.0104,0;-.5,3.0104,0;5.9643,6.6294,0;5.1012,6.1243,0;8.5078,7.5595,0;9.0027,8.4285,0;6.2088,10.595,0;7.0778,10.1001,0;-1.9821,7.5774,0;-1.4821,8.4434,0;-1.116,7.0774,0;-.616,7.9434,0;8.1338,8.9233,0;7.6389,8.0544,0;5.901,9.0441,0;5.7139,9.7261,0;-2.3481,8.9434,0;-2.8481,8.0774,0;-.5,4.0104,0;.5,4.0104,0;7.1114,4.4041,0;7.9744,4.9092,0;-.25,6.5774,0;7.2648,9.4182,0;-4.7631,10.2604,0;-4.3301,11.0104,0;-2.5981,11.0104,0;-2.1651,10.2604,0;-.433,5.2604,0;.25,8.3094,0;5.27,8.5404,0;
Duplicates	CHEMBL109050_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p0.sdf