CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109961_p0 (10743)

Formula C₂₈H₃₁N₇O₂

MW 497.6

InChIKey ZLGBTIUULZTJPI-XJTVMCGHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.4869

PSA 138.68

MR 141.708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.80515

PM7_Total_Energy_ev -5750.5052

PM7_Electronic_Energy_ev -58533.91811

PM7_Dipole_Debye 2.55336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.535

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 472.8

PM7_COSMO_Volue_cubic_ang 633.02

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.535

PM7_Energy_Gap_ev 9.258

PM7_Global_Hardness_ev 4.629

PM7_Global_Softness_ev 0.21602937999567942

PM7_Chemical_Potential_ev -4.906

PM7_Electronigativity_ev 4.906

PM7_Back_Donation_Energy_ev -1.15725

PM7_Electrophilicity_ev 2.599787859148844

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

SMILES c1ccc(cc1)CC(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)Cc1ccccc1

InChI 1/C28H31N7O2/c1-28(2,29)17-25(36)31-24(16-19-8-4-3-5-9-19)27(37)30-18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)26-32-34-35-33-26/h3-15,24H,16-18,29H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/f/h30-31,34H

InChI_3D 1S/C28H31N7O2/c1-28(2,29)17-25(36)31-24(16-19-8-4-3-5-9-19)27(37)30-18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)26-32-34-35-33-26/h3-15,24H,16-18,29H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/t24-/m1/s1

AuxInfo 1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,24,26,25,17,18,14,15,16,27,20,19,21,28,33,34,35,29,30,31,32,36,37/E:(1,2)(4,5)(8,9)(12,13)(14,15)(32,33)(34,35)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,24,26,25,17,18,14,15,16,27,20,19,21,28,33,34,35,30,29,32,31,36,37/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s17;s18;s20;s21s24;s22s23s26;s19;d19;d29;s30s31;s28;s21s25;s20s27;d20;d21;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;s32;s33;s33;s34;s35;/rC:6.4965,7.9465,0;-3.5769,1.1605,0;-3.3714,.1818,0;5.5452,8.2551,0;6.7105,6.9697,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;4.8005,7.5799,0;5.9658,6.2945,0;.557,2.5601,0;-.6083,3.8455,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;5.007,6.5962,0;.3505,3.5438,0;;3.8911,3.56,0;2.7844,4.5813,0;4.4935,1.4066,0;5.906,1.3374,0;4.2661,5.9246,0;1.0914,4.2155,0;4.5627,2.8191,0;3.5253,5.2529,0;5.2344,2.0782,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;5.9753,2.7499,0;1.8323,4.8871,0;4.1969,4.5121,0;2.9137,3.3488,0;2.9956,3.6039,0;6.8669,8.2823,0;-4.0525,1.3148,0;-3.7433,-.1524,0;5.4403,8.7439,0;7.1868,6.8175,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;4.3249,7.7342,0;6.0728,5.8061,0;1.0326,2.4058,0;-.7153,4.3339,0;4.1577,1.777,0;4.8293,1.0361,0;4.1231,1.0708,0;5.5356,1.0015,0;6.2765,1.6732,0;6.2419,.9669,0;3.9303,6.295,0;4.6019,5.5542,0;.7556,4.5859,0;1.4272,3.845,0;4.1923,2.4833,0;4.9332,3.1549,0;3.1894,5.6234,0;2.0955,.1538,0;6.4513,2.597,0;5.8697,3.2386,0;1.7267,5.3758,0;4.6856,4.6177,0;

Duplicates CHEMBL109961_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.sdf

Formula	C₂₈H₃₁N₇O₂
MW	497.6
InChIKey	ZLGBTIUULZTJPI-XJTVMCGHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.4869
PSA	138.68
MR	141.708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.80515
PM7_Total_Energy_ev	-5750.5052
PM7_Electronic_Energy_ev	-58533.91811
PM7_Dipole_Debye	2.55336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.535
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	472.8
PM7_COSMO_Volue_cubic_ang	633.02
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.535
PM7_Energy_Gap_ev	9.258
PM7_Global_Hardness_ev	4.629
PM7_Global_Softness_ev	0.21602937999567942
PM7_Chemical_Potential_ev	-4.906
PM7_Electronigativity_ev	4.906
PM7_Back_Donation_Energy_ev	-1.15725
PM7_Electrophilicity_ev	2.599787859148844
OPENEYE_Name	3-amino-~{N}-[(1~{R})-1-benzyl-2-oxo-2-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]-3-methyl-butanamide
SMILES	c1ccc(cc1)CC(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)Cc1ccccc1
InChI	1/C28H31N7O2/c1-28(2,29)17-25(36)31-24(16-19-8-4-3-5-9-19)27(37)30-18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)26-32-34-35-33-26/h3-15,24H,16-18,29H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/f/h30-31,34H
InChI_3D	1S/C28H31N7O2/c1-28(2,29)17-25(36)31-24(16-19-8-4-3-5-9-19)27(37)30-18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)26-32-34-35-33-26/h3-15,24H,16-18,29H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/t24-/m1/s1
AuxInfo	1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,24,26,25,17,18,14,15,16,27,20,19,21,28,33,34,35,29,30,31,32,36,37/E:(1,2)(4,5)(8,9)(12,13)(14,15)(32,33)(34,35)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,8,9,24,26,25,17,18,14,15,16,27,20,19,21,28,33,34,35,30,29,32,31,36,37/E:(1,2)(4,5)(8,9)(12,13)(14,15)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s17;s18;s20;s21s24;s22s23s26;s19;d19;d29;s30s31;s28;s21s25;s20s27;d20;d21;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;s32;s33;s33;s34;s35;/rC:6.4965,7.9465,0;-3.5769,1.1605,0;-3.3714,.1818,0;5.5452,8.2551,0;6.7105,6.9697,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;4.8005,7.5799,0;5.9658,6.2945,0;.557,2.5601,0;-.6083,3.8455,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;5.007,6.5962,0;.3505,3.5438,0;;3.8911,3.56,0;2.7844,4.5813,0;4.4935,1.4066,0;5.906,1.3374,0;4.2661,5.9246,0;1.0914,4.2155,0;4.5627,2.8191,0;3.5253,5.2529,0;5.2344,2.0782,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;5.9753,2.7499,0;1.8323,4.8871,0;4.1969,4.5121,0;2.9137,3.3488,0;2.9956,3.6039,0;6.8669,8.2823,0;-4.0525,1.3148,0;-3.7433,-.1524,0;5.4403,8.7439,0;7.1868,6.8175,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;4.3249,7.7342,0;6.0728,5.8061,0;1.0326,2.4058,0;-.7153,4.3339,0;4.1577,1.777,0;4.8293,1.0361,0;4.1231,1.0708,0;5.5356,1.0015,0;6.2765,1.6732,0;6.2419,.9669,0;3.9303,6.295,0;4.6019,5.5542,0;.7556,4.5859,0;1.4272,3.845,0;4.1923,2.4833,0;4.9332,3.1549,0;3.1894,5.6234,0;2.0955,.1538,0;6.4513,2.597,0;5.8697,3.2386,0;1.7267,5.3758,0;4.6856,4.6177,0;
Duplicates	CHEMBL109961_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109961_p0.sdf