CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111113_p0 (12069)

Formula C₂₉H₃₃N₇O₂

MW 511.63

InChIKey LROIAJAVXNARID-YSCKJUGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 13

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 1

XLogP3 0

XLogP 4.5

logP 4.877

PSA 138.68

MR 146.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.79604

PM7_Total_Energy_ev -5900.29169

PM7_Electronic_Energy_ev -60497.97969

PM7_Dipole_Debye 3.95612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 486.02

PM7_COSMO_Volue_cubic_ang 648.26

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.794200225994929

OPENEYE_Name 3-amino-3-methyl-~{N}-[(1~{R})-3-phenyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methylcarbamoyl]propyl]butanamide

SMILES c1ccc(cc1)CCC(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)CCc1ccccc1

InChI 1/C29H33N7O2/c1-29(2,30)18-26(37)32-25(17-14-20-8-4-3-5-9-20)28(38)31-19-21-12-15-22(16-13-21)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-13,15-16,25H,14,17-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/f/h31-32,35H

InChI_3D 1S/C29H33N7O2/c1-29(2,30)18-26(37)32-25(17-14-20-8-4-3-5-9-20)28(38)31-19-21-12-15-22(16-13-21)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-13,15-16,25H,14,17-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/t25-/m1/s1

AuxInfo 1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,24,8,9,27,26,25,17,18,14,15,16,28,20,19,21,29,34,35,36,30,31,32,33,37,38/E:(1,2)(4,5)(8,9)(12,13)(15,16)(33,34)(35,36)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,24,8,9,27,26,25,17,18,14,15,16,28,20,19,21,29,34,35,36,31,30,33,32,37,38/E:(1,2)(4,5)(8,9)(12,13)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s17;s18;s20;s24;s21s27;s22s23s26;s19;d19;d30;s31s32;s29;s21s25;s20s28;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;s27;s28;s33;s34;s34;s35;s36;/rC:7.2373,8.6182,0;-3.5769,1.1605,0;-3.3714,.1818,0;6.2861,8.9267,0;7.4514,7.6413,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;5.5414,8.2516,0;6.7067,6.9662,0;.557,2.5601,0;-.6083,3.8455,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;5.7479,7.2679,0;.3505,3.5438,0;;3.8911,3.56,0;2.7844,4.5813,0;4.4935,1.4066,0;5.906,1.3374,0;5.007,6.5962,0;1.0914,4.2155,0;4.5627,2.8191,0;4.2661,5.9246,0;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;7.6078,8.954,0;-4.0525,1.3148,0;-3.7433,-.1524,0;6.1812,9.4156,0;7.9277,7.4891,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;5.0658,8.4059,0;6.8137,6.4778,0;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;4.6712,6.9667,0;5.3428,6.2258,0;.7556,4.5859,0;1.4272,3.845,0;4.1923,2.4833,0;4.9332,3.1549,0;3.9303,6.295,0;4.6019,5.5542,0;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 CHEMBL111113_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.sdf

Formula	C₂₉H₃₃N₇O₂
MW	511.63
InChIKey	LROIAJAVXNARID-YSCKJUGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	13
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	1
XLogP3	0
XLogP	4.5
logP	4.877
PSA	138.68
MR	146.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.79604
PM7_Total_Energy_ev	-5900.29169
PM7_Electronic_Energy_ev	-60497.97969
PM7_Dipole_Debye	3.95612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	486.02
PM7_COSMO_Volue_cubic_ang	648.26
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.794200225994929
OPENEYE_Name	3-amino-3-methyl-~{N}-[(1~{R})-3-phenyl-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methylcarbamoyl]propyl]butanamide
SMILES	c1ccc(cc1)CCC(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)CCc1ccccc1
InChI	1/C29H33N7O2/c1-29(2,30)18-26(37)32-25(17-14-20-8-4-3-5-9-20)28(38)31-19-21-12-15-22(16-13-21)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-13,15-16,25H,14,17-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/f/h31-32,35H
InChI_3D	1S/C29H33N7O2/c1-29(2,30)18-26(37)32-25(17-14-20-8-4-3-5-9-20)28(38)31-19-21-12-15-22(16-13-21)23-10-6-7-11-24(23)27-33-35-36-34-27/h3-13,15-16,25H,14,17-19,30H2,1-2H3,(H,31,38)(H,32,37)(H,33,34,35,36)/t25-/m1/s1
AuxInfo	1/1/N:22,23,1,4,5,2,3,10,11,6,7,12,13,24,8,9,27,26,25,17,18,14,15,16,28,20,19,21,29,34,35,36,30,31,32,33,37,38/E:(1,2)(4,5)(8,9)(12,13)(15,16)(33,34)(35,36)/F:22,23,1,4,5,2,3,10,11,6,7,12,13,24,8,9,27,26,25,17,18,14,15,16,28,20,19,21,29,34,35,36,31,30,33,32,37,38/E:(1,2)(4,5)(8,9)(12,13)(15,16)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;s4;d5;d8;s9;s8d9;d6s14;d7s15;d10s11;s12d13;s16;;;;;s17;s18;s20;s24;s21s27;s22s23s26;s19;d19;d30;s31s32;s29;s21s25;s20s28;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;s27;s28;s33;s34;s34;s35;s36;/rC:7.2373,8.6182,0;-3.5769,1.1605,0;-3.3714,.1818,0;6.2861,8.9267,0;7.4514,7.6413,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;5.5414,8.2516,0;6.7067,6.9662,0;.557,2.5601,0;-.6083,3.8455,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;5.7479,7.2679,0;.3505,3.5438,0;;3.8911,3.56,0;2.7844,4.5813,0;4.4935,1.4066,0;5.906,1.3374,0;5.007,6.5962,0;1.0914,4.2155,0;4.5627,2.8191,0;4.2661,5.9246,0;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;7.6078,8.954,0;-4.0525,1.3148,0;-3.7433,-.1524,0;6.1812,9.4156,0;7.9277,7.4891,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;5.0658,8.4059,0;6.8137,6.4778,0;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;4.6712,6.9667,0;5.3428,6.2258,0;.7556,4.5859,0;1.4272,3.845,0;4.1923,2.4833,0;4.9332,3.1549,0;3.9303,6.295,0;4.6019,5.5542,0;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	CHEMBL111113_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111113_p0.sdf