CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111289_p0 (12283)

Formula C₂₉H₃₃N₇O₃

MW 527.63

InChIKey XGVZZLJCROAVQB-YSCKJUGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 4.461

PSA 147.91

MR 147.6

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.31189

PM7_Total_Energy_ev -6194.936

PM7_Electronic_Energy_ev -63923.49051

PM7_Dipole_Debye 3.79599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 487.27

PM7_COSMO_Volue_cubic_ang 674.76

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -5.023

PM7_Electronigativity_ev 5.023

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.86906174664544

OPENEYE_Name 3-amino-~{N}-[(1~{R})-1-(benzyloxymethyl)-2-oxo-2-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]-3-methyl-butanamide

SMILES c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)CC(C)(C)N

Canonical_SMILES O=C(CC(N)(C)C)N[C@@H](C(=O)NCc1ccc(cc1)c1ccccc1c1nn[nH]n1)COCc1ccccc1

InChI 1/C29H33N7O3/c1-29(2,30)16-26(37)32-25(19-39-18-21-8-4-3-5-9-21)28(38)31-17-20-12-14-22(15-13-20)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-15,25H,16-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/f/h31-32,35H

InChI_3D 1S/C29H33N7O3/c1-29(2,30)16-26(37)32-25(19-39-18-21-8-4-3-5-9-21)28(38)31-17-20-12-14-22(15-13-20)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-15,25H,16-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/t25-/m1/s1

AuxInfo 1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,26,24,25,27,17,18,14,15,16,28,20,19,21,29,34,35,36,30,31,32,33,37,38,39/E:(1,2)(4,5)(8,9)(12,13)(14,15)(33,34)(35,36)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,26,24,25,27,17,18,14,15,16,28,20,19,21,29,34,35,36,31,30,33,32,37,38,39/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;s12d13;d10s11;s16;;;;;s17;s18;s20;;s21s27;s22s23s26;s19;d19;d30;s31s32;s29;s21s24;s20s28;d20;d21;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;s36;/rC:10.1394,5.1457,0;-2.8635,.929,0;-2.658,-.0497,0;9.8364,4.1927,0;9.4699,5.8885,0;-2.1225,1.6006,0;-1.7018,-.3599,0;1.0814,2.1573,0;-.0839,3.4427,0;8.8539,3.9804,0;8.4874,5.6762,0;1.8261,2.8324,0;.6608,4.1178,0;.1301,2.4658,0;-1.1664,1.2904,0;-.9512,.3086,0;1.6196,3.8161,0;8.1744,4.721,0;;5.428,2.5929,0;4.0534,4.8536,0;6.8279,.8493,0;6.0616,-.3394,0;2.3605,4.4877,0;7.197,4.5098,0;5.6392,1.6155,0;5.2421,4.0874,0;4.2647,3.8761,0;5.8504,.638,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;4.873,.4268,0;3.1013,5.1594,0;4.4759,2.8987,0;6.1688,3.2646,0;4.7943,5.5252,0;6.2195,4.2986,0;10.6282,5.2513,0;-3.3391,1.0833,0;-3.0299,-.3839,0;10.1728,3.8227,0;9.6235,6.3644,0;-2.2274,2.0895,0;-1.5991,-.8492,0;1.1863,1.6684,0;-.5602,3.5949,0;8.7024,3.5039,0;8.1527,6.0476,0;2.3017,2.6781,0;.5537,4.6062,0;6.7222,1.338,0;6.9335,.3605,0;7.3166,.9549,0;6.5504,-.2338,0;5.5729,-.445,0;6.1673,-.8281,0;2.0246,4.8582,0;2.6963,4.1173,0;7.3026,4.0211,0;7.0914,4.9985,0;6.1279,1.7211,0;5.1505,1.5099,0;5.1365,4.5761,0;5.3477,3.5987,0;3.7759,3.7705,0;2.0955,.1538,0;4.7201,-.0492,0;4.5372,.7973,0;2.9957,5.6481,0;4.1054,2.5629,0;

Duplicates CHEMBL111289_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.sdf

Formula	C₂₉H₃₃N₇O₃
MW	527.63
InChIKey	XGVZZLJCROAVQB-YSCKJUGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	4.461
PSA	147.91
MR	147.6
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.31189
PM7_Total_Energy_ev	-6194.936
PM7_Electronic_Energy_ev	-63923.49051
PM7_Dipole_Debye	3.79599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	487.27
PM7_COSMO_Volue_cubic_ang	674.76
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-5.023
PM7_Electronigativity_ev	5.023
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.86906174664544
OPENEYE_Name	3-amino-~{N}-[(1~{R})-1-(benzyloxymethyl)-2-oxo-2-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]-3-methyl-butanamide
SMILES	c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)c3ccccc3c4nn[nH]n4)NC(=O)CC(C)(C)N
Canonical_SMILES	O=C(CC(N)(C)C)N[C@@H](C(=O)NCc1ccc(cc1)c1ccccc1c1nn[nH]n1)COCc1ccccc1
InChI	1/C29H33N7O3/c1-29(2,30)16-26(37)32-25(19-39-18-21-8-4-3-5-9-21)28(38)31-17-20-12-14-22(15-13-20)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-15,25H,16-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/f/h31-32,35H
InChI_3D	1S/C29H33N7O3/c1-29(2,30)16-26(37)32-25(19-39-18-21-8-4-3-5-9-21)28(38)31-17-20-12-14-22(15-13-20)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-15,25H,16-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/t25-/m1/s1
AuxInfo	1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,26,24,25,27,17,18,14,15,16,28,20,19,21,29,34,35,36,30,31,32,33,37,38,39/E:(1,2)(4,5)(8,9)(12,13)(14,15)(33,34)(35,36)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,26,24,25,27,17,18,14,15,16,28,20,19,21,29,34,35,36,31,30,33,32,37,38,39/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;s12d13;d10s11;s16;;;;;s17;s18;s20;;s21s27;s22s23s26;s19;d19;d30;s31s32;s29;s21s24;s20s28;d20;d21;s25s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;s36;/rC:10.1394,5.1457,0;-2.8635,.929,0;-2.658,-.0497,0;9.8364,4.1927,0;9.4699,5.8885,0;-2.1225,1.6006,0;-1.7018,-.3599,0;1.0814,2.1573,0;-.0839,3.4427,0;8.8539,3.9804,0;8.4874,5.6762,0;1.8261,2.8324,0;.6608,4.1178,0;.1301,2.4658,0;-1.1664,1.2904,0;-.9512,.3086,0;1.6196,3.8161,0;8.1744,4.721,0;;5.428,2.5929,0;4.0534,4.8536,0;6.8279,.8493,0;6.0616,-.3394,0;2.3605,4.4877,0;7.197,4.5098,0;5.6392,1.6155,0;5.2421,4.0874,0;4.2647,3.8761,0;5.8504,.638,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;4.873,.4268,0;3.1013,5.1594,0;4.4759,2.8987,0;6.1688,3.2646,0;4.7943,5.5252,0;6.2195,4.2986,0;10.6282,5.2513,0;-3.3391,1.0833,0;-3.0299,-.3839,0;10.1728,3.8227,0;9.6235,6.3644,0;-2.2274,2.0895,0;-1.5991,-.8492,0;1.1863,1.6684,0;-.5602,3.5949,0;8.7024,3.5039,0;8.1527,6.0476,0;2.3017,2.6781,0;.5537,4.6062,0;6.7222,1.338,0;6.9335,.3605,0;7.3166,.9549,0;6.5504,-.2338,0;5.5729,-.445,0;6.1673,-.8281,0;2.0246,4.8582,0;2.6963,4.1173,0;7.3026,4.0211,0;7.0914,4.9985,0;6.1279,1.7211,0;5.1505,1.5099,0;5.1365,4.5761,0;5.3477,3.5987,0;3.7759,3.7705,0;2.0955,.1538,0;4.7201,-.0492,0;4.5372,.7973,0;2.9957,5.6481,0;4.1054,2.5629,0;
Duplicates	CHEMBL111289_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111289_p0.sdf