CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109679_p0 (10419)

Formula C₂₉H₃₃N₇O₂

MW 511.63

InChIKey RMPSQAHSYXLZLX-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.1803

PSA 129.89

MR 148.147

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.14648

PM7_Total_Energy_ev -5899.85234

PM7_Electronic_Energy_ev -61179.17655

PM7_Dipole_Debye 4.58107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 482.27

PM7_COSMO_Volue_cubic_ang 644.46

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.898498393475037

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

SMILES c1ccc(cc1)N(C(=O)C(CC)NC(=O)CC(C)(C)N)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4

Canonical_SMILES CC[C@H](C(=O)N(c1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)NC(=O)CC(N)(C)C

InChI 1/C29H33N7O2/c1-4-25(31-26(37)18-29(2,3)30)28(38)36(22-10-6-5-7-11-22)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17,25H,4,18-19,30H2,1-3H3,(H,31,37)(H,32,33,34,35)/f/h31,34H

InChI_3D 1S/C29H33N7O2/c1-4-25(31-26(37)18-29(2,3)30)28(38)36(22-10-6-5-7-11-22)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17,25H,4,18-19,30H2,1-3H3,(H,31,37)(H,32,33,34,35)/t25-/m1/s1

AuxInfo 1/1/N:22,23,24,27,1,4,5,2,3,12,13,6,7,10,11,8,9,26,25,17,14,18,15,16,28,20,19,21,29,34,35,30,31,32,33,36,37,38/E:(2,3)(6,7)(10,11)(14,15)(16,17)(32,33)(34,35)/F:22,23,24,27,1,4,5,2,3,12,13,6,7,10,11,8,9,26,25,17,14,18,15,16,28,20,19,21,29,34,35,31,30,33,32,36,37,38/E:(2,3)(6,7)(10,11)(14,15)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;d8;s9;s4;d5;s8d9;d6s14;d7s15;s10d11;d12s13;s16;;;;;;s17;s20;s22;s21s27;s23s24s26;s19;d19;d30;s31s32;s29;s20s28;s18s21s25;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;/rC:1.1964,7.8296,0;-3.5769,1.1605,0;-3.3714,.1818,0;.4536,7.1601,0;2.1494,7.5265,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;.557,2.5601,0;-.6083,3.8455,0;.6659,6.1775,0;2.3617,6.544,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;.3505,3.5438,0;1.6211,5.8645,0;;4.6447,3.0742,0;2.7844,4.5813,0;3.4181,1.649,0;6.8108,2.5192,0;7.577,3.7079,0;1.0914,4.2155,0;5.6221,3.2854,0;3.2068,2.6264,0;2.9956,3.6039,0;6.5996,3.4967,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;6.3883,4.4741,0;3.973,3.8151,0;1.8323,4.8871,0;4.3389,2.1221,0;3.5253,5.2529,0;1.0908,8.3183,0;-4.0525,1.3148,0;-3.7433,-.1524,0;-.0223,7.3136,0;2.5194,7.8629,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;1.0326,2.4058,0;-.7153,4.3339,0;.2945,5.8428,0;2.8382,6.3925,0;3.9068,1.7546,0;2.9293,1.5434,0;3.5237,1.1603,0;6.3221,2.4136,0;7.2995,2.6248,0;6.9164,2.0305,0;7.6826,3.2192,0;7.4714,4.1966,0;8.0657,3.8135,0;.7556,4.5859,0;1.4272,3.845,0;5.7277,2.7967,0;5.5165,3.7742,0;2.7181,2.5208,0;3.6955,2.732,0;2.5069,3.4983,0;2.0955,.1538,0;6.7588,4.8099,0;5.9123,4.627,0;4.1259,4.2911,0;

Duplicates CHEMBL109679_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.sdf

Formula	C₂₉H₃₃N₇O₂
MW	511.63
InChIKey	RMPSQAHSYXLZLX-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.1803
PSA	129.89
MR	148.147
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.14648
PM7_Total_Energy_ev	-5899.85234
PM7_Electronic_Energy_ev	-61179.17655
PM7_Dipole_Debye	4.58107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	482.27
PM7_COSMO_Volue_cubic_ang	644.46
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.898498393475037
OPENEYE_Name	3-amino-3-methyl-~{N}-[(1~{R})-1-[phenyl-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]propyl]butanamide
SMILES	c1ccc(cc1)N(C(=O)C(CC)NC(=O)CC(C)(C)N)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
Canonical_SMILES	CC[C@H](C(=O)N(c1ccccc1)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)NC(=O)CC(N)(C)C
InChI	1/C29H33N7O2/c1-4-25(31-26(37)18-29(2,3)30)28(38)36(22-10-6-5-7-11-22)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17,25H,4,18-19,30H2,1-3H3,(H,31,37)(H,32,33,34,35)/f/h31,34H
InChI_3D	1S/C29H33N7O2/c1-4-25(31-26(37)18-29(2,3)30)28(38)36(22-10-6-5-7-11-22)19-20-14-16-21(17-15-20)23-12-8-9-13-24(23)27-32-34-35-33-27/h5-17,25H,4,18-19,30H2,1-3H3,(H,31,37)(H,32,33,34,35)/t25-/m1/s1
AuxInfo	1/1/N:22,23,24,27,1,4,5,2,3,12,13,6,7,10,11,8,9,26,25,17,14,18,15,16,28,20,19,21,29,34,35,30,31,32,33,36,37,38/E:(2,3)(6,7)(10,11)(14,15)(16,17)(32,33)(34,35)/F:22,23,24,27,1,4,5,2,3,12,13,6,7,10,11,8,9,26,25,17,14,18,15,16,28,20,19,21,29,34,35,31,30,33,32,36,37,38/E:(2,3)(6,7)(10,11)(14,15)(16,17)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;;d8;s9;s4;d5;s8d9;d6s14;d7s15;s10d11;d12s13;s16;;;;;;s17;s20;s22;s21s27;s23s24s26;s19;d19;d30;s31s32;s29;s20s28;s18s21s25;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;s34;s34;s35;/rC:1.1964,7.8296,0;-3.5769,1.1605,0;-3.3714,.1818,0;.4536,7.1601,0;2.1494,7.5265,0;-2.8359,1.8321,0;-2.4152,-.1284,0;-.1877,1.885,0;-1.353,3.1704,0;.557,2.5601,0;-.6083,3.8455,0;.6659,6.1775,0;2.3617,6.544,0;-1.1389,2.1935,0;-1.8798,1.5219,0;-1.6646,.5401,0;.3505,3.5438,0;1.6211,5.8645,0;;4.6447,3.0742,0;2.7844,4.5813,0;3.4181,1.649,0;6.8108,2.5192,0;7.577,3.7079,0;1.0914,4.2155,0;5.6221,3.2854,0;3.2068,2.6264,0;2.9956,3.6039,0;6.5996,3.4967,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;6.3883,4.4741,0;3.973,3.8151,0;1.8323,4.8871,0;4.3389,2.1221,0;3.5253,5.2529,0;1.0908,8.3183,0;-4.0525,1.3148,0;-3.7433,-.1524,0;-.0223,7.3136,0;2.5194,7.8629,0;-2.9408,2.321,0;-2.3125,-.6178,0;-.0828,1.3961,0;-1.8293,3.3226,0;1.0326,2.4058,0;-.7153,4.3339,0;.2945,5.8428,0;2.8382,6.3925,0;3.9068,1.7546,0;2.9293,1.5434,0;3.5237,1.1603,0;6.3221,2.4136,0;7.2995,2.6248,0;6.9164,2.0305,0;7.6826,3.2192,0;7.4714,4.1966,0;8.0657,3.8135,0;.7556,4.5859,0;1.4272,3.845,0;5.7277,2.7967,0;5.5165,3.7742,0;2.7181,2.5208,0;3.6955,2.732,0;2.5069,3.4983,0;2.0955,.1538,0;6.7588,4.8099,0;5.9123,4.627,0;4.1259,4.2911,0;
Duplicates	CHEMBL109679_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109679_p0.sdf