CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110557_s0 (11416)

Formula C₃₉H₅₃N₇O₇

MW 731.89

InChIKey HFUNMZASCGNINT-NHRLZULGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 109

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.74

logP 5.2451

PSA 205.08

MR 200.311

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.0777

PM7_Total_Energy_ev -8877.5709

PM7_Electronic_Energy_ev -113651.05902

PM7_Dipole_Debye 7.79022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 646.15

PM7_COSMO_Volue_cubic_ang 924.76

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.192

PM7_Electronigativity_ev 5.192

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 3.4702451081359422

OPENEYE_Name ethyl ~{N}-[(1~{S})-1-[[[(2~{S},3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(cyclohexylmethyl)amino]carbamoyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC)O)NC(=O)C(CC(=O)N)NC(=O)c3ccc4ccccc4n3

Canonical_SMILES CCOC(=O)N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)CC1CCCCC1)C(C)C

InChI 1/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/f/h42-45H,40H2

InChI_3D 1S/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1

AuxInfo 1/1/N:27,28,29,34,1,21,3,4,22,23,2,5,8,9,24,25,6,10,7,11,30,31,32,33,37,13,26,12,14,15,38,35,39,17,36,16,18,19,20,41,40,43,42,45,44,46,52,48,47,49,50,51,53/E:(2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;s21;s21;s22;s23;s24s25;;;;s13;s17;s26;;s27;s18s31;s19;s28s29s36;s30;s33s38;s14d15;s17;s16s35;s18s38;s19;s20s36;s32s33s44;d16;d17;d18;d19;d20;s39;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;/rC:9.0704,-4.0171,0;;8.0703,-4.0147,0;9.5775,-3.1552,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;7.5724,-3.1415,0;9.0795,-2.282,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.0745,-2.2707,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.0948,3.2249,0;6.5809,.6189,0;9.8243,2.7356,0;8.3342,4.6096,0;13.7303,-2.0508,0;12.7462,-1.8729,0;14.3809,-1.2914,0;12.4093,-.9258,0;14.044,-.3443,0;13.0565,-.1567,0;6.3435,6.3523,0;10.8349,4.7302,0;9.8403,5.7355,0;7.2076,-.7505,0;5.5901,2.3562,0;11.5456,.7264,0;9.8136,.7356,0;6.8389,5.4836,0;6.0855,1.4875,0;9.8296,3.7355,0;9.8349,4.7355,0;8.0762,-.2552,0;8.9449,.2402,0;2.6125,1.5125,0;5.5994,4.0882,0;5.2168,.9922,0;7.5809,.6135,0;10.6876,2.231,0;8.8296,3.7409,0;10.6823,1.231,0;4.3588,2.4968,0;4.0948,3.2302,0;6.0763,-.2445,0;8.9556,2.2402,0;8.8389,5.4729,0;8.4495,1.1089,0;7.3343,4.6149,0;9.3181,-4.4515,0;-.4326,-.2506,0;7.8187,-4.4467,0;10.0775,-3.1586,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;7.0724,-3.1403,0;9.3331,-1.8511,0;.8707,2.0185,0;3.9121,-.2597,0;14.1612,-2.3044,0;13.5563,-2.5196,0;12.7435,-2.3729,0;12.2533,-1.9566,0;14.8159,-1.045,0;14.6987,-1.6773,0;11.975,-1.1735,0;12.0892,-.5417,0;14.0496,.1557,0;14.5372,-.2621,0;13.2318,.3115,0;6.7778,6.5999,0;5.9092,6.1046,0;6.0958,6.7866,0;10.8323,4.2302,0;10.8376,5.2302,0;11.3349,4.7275,0;10.3403,5.7329,0;9.3403,5.7382,0;9.8429,6.2355,0;6.9599,-.3162,0;6.7732,-.9982,0;6.0245,2.6039,0;5.1558,2.1085,0;11.2933,.2947,0;11.7979,1.158,0;10.0613,.3013,0;9.5659,1.1699,0;6.4045,5.2359,0;7.2732,5.7313,0;6.5198,1.7352,0;10.3296,3.7329,0;9.3349,4.7382,0;8.3239,-.6895,0;9.1926,-.1941,0;5.3517,4.5226,0;6.0994,4.0856,0;5.2142,.4922,0;7.8332,1.0452,0;11.122,2.4786,0;8.5773,3.3092,0;8.7019,1.5406,0;

Duplicates CHEMBL110557_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.sdf

Formula	C₃₉H₅₃N₇O₇
MW	731.89
InChIKey	HFUNMZASCGNINT-NHRLZULGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	109
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.74
logP	5.2451
PSA	205.08
MR	200.311
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.0777
PM7_Total_Energy_ev	-8877.5709
PM7_Electronic_Energy_ev	-113651.05902
PM7_Dipole_Debye	7.79022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	646.15
PM7_COSMO_Volue_cubic_ang	924.76
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.192
PM7_Electronigativity_ev	5.192
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	3.4702451081359422
OPENEYE_Name	ethyl ~{N}-[(1~{S})-1-[[[(2~{S},3~{S})-3-[[(2~{S})-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(cyclohexylmethyl)amino]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC2CCCCC2)NC(=O)C(C(C)C)NC(=O)OCC)O)NC(=O)C(CC(=O)N)NC(=O)c3ccc4ccccc4n3
Canonical_SMILES	CCOC(=O)N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)c1ccc2c(n1)cccc2)CC(=O)N)Cc1ccccc1)O)CC1CCCCC1)C(C)C
InChI	1/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/f/h42-45H,40H2
InChI_3D	1S/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
AuxInfo	1/1/N:27,28,29,34,1,21,3,4,22,23,2,5,8,9,24,25,6,10,7,11,30,31,32,33,37,13,26,12,14,15,38,35,39,17,36,16,18,19,20,41,40,43,42,45,44,46,52,48,47,49,50,51,53/E:(2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d7;d6s7;d8s9;d10s12;s11;s15;;;;;;s21;s21;s22;s23;s24s25;;;;s13;s17;s26;;s27;s18s31;s19;s28s29s36;s30;s33s38;s14d15;s17;s16s35;s18s38;s19;s20s36;s32s33s44;d16;d17;d18;d19;d20;s39;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s39;s41;s41;s42;s43;s44;s45;s52;/rC:9.0704,-4.0171,0;;8.0703,-4.0147,0;9.5775,-3.1552,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;7.5724,-3.1415,0;9.0795,-2.282,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;8.0745,-2.2707,0;1.7414,1.0089,0;3.4848,1.0014,0;4.3535,1.4968,0;5.0948,3.2249,0;6.5809,.6189,0;9.8243,2.7356,0;8.3342,4.6096,0;13.7303,-2.0508,0;12.7462,-1.8729,0;14.3809,-1.2914,0;12.4093,-.9258,0;14.044,-.3443,0;13.0565,-.1567,0;6.3435,6.3523,0;10.8349,4.7302,0;9.8403,5.7355,0;7.2076,-.7505,0;5.5901,2.3562,0;11.5456,.7264,0;9.8136,.7356,0;6.8389,5.4836,0;6.0855,1.4875,0;9.8296,3.7355,0;9.8349,4.7355,0;8.0762,-.2552,0;8.9449,.2402,0;2.6125,1.5125,0;5.5994,4.0882,0;5.2168,.9922,0;7.5809,.6135,0;10.6876,2.231,0;8.8296,3.7409,0;10.6823,1.231,0;4.3588,2.4968,0;4.0948,3.2302,0;6.0763,-.2445,0;8.9556,2.2402,0;8.8389,5.4729,0;8.4495,1.1089,0;7.3343,4.6149,0;9.3181,-4.4515,0;-.4326,-.2506,0;7.8187,-4.4467,0;10.0775,-3.1586,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;7.0724,-3.1403,0;9.3331,-1.8511,0;.8707,2.0185,0;3.9121,-.2597,0;14.1612,-2.3044,0;13.5563,-2.5196,0;12.7435,-2.3729,0;12.2533,-1.9566,0;14.8159,-1.045,0;14.6987,-1.6773,0;11.975,-1.1735,0;12.0892,-.5417,0;14.0496,.1557,0;14.5372,-.2621,0;13.2318,.3115,0;6.7778,6.5999,0;5.9092,6.1046,0;6.0958,6.7866,0;10.8323,4.2302,0;10.8376,5.2302,0;11.3349,4.7275,0;10.3403,5.7329,0;9.3403,5.7382,0;9.8429,6.2355,0;6.9599,-.3162,0;6.7732,-.9982,0;6.0245,2.6039,0;5.1558,2.1085,0;11.2933,.2947,0;11.7979,1.158,0;10.0613,.3013,0;9.5659,1.1699,0;6.4045,5.2359,0;7.2732,5.7313,0;6.5198,1.7352,0;10.3296,3.7329,0;9.3349,4.7382,0;8.3239,-.6895,0;9.1926,-.1941,0;5.3517,4.5226,0;6.0994,4.0856,0;5.2142,.4922,0;7.8332,1.0452,0;11.122,2.4786,0;8.5773,3.3092,0;8.7019,1.5406,0;
Duplicates	CHEMBL110557_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110557_s0.sdf