CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100851_s0 (893)

Formula C₂₆H₂₇N₇O₂

MW 469.55

InChIKey UROGFAVRJMAJCU-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.71698

PSA 115.11

MR 136.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.77089

PM7_Total_Energy_ev -5450.09484

PM7_Electronic_Energy_ev -49350.12981

PM7_Dipole_Debye 6.97876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 490.19

PM7_COSMO_Volue_cubic_ang 572.5

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 3.429496440306681

OPENEYE_Name ~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]pyrazine-2-carboxamide

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cnccn4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)c1nccnc1

InChI 1/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)/t22-,24-/m1/s1

AuxInfo 1/1/N:23,2,3,4,5,6,7,8,9,10,11,21,22,19,20,24,1,12,16,13,14,26,15,25,18,17,27,28,30,29,33,32,31,35,34/E:(3,4)(6,7)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;;d10;;d6s7;s8;s12;d14;s15;;;;s19;s20;s16;s18;s1s14;s13s24;t1;s10d12;s11d15;d9s16;s18s19s20;s21s22s25;s17s26;d17;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s33;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;.6937,-4.8822,0;1.195,-4.0111,0;2.1974,-5.7475,0;6.9499,-4.0164,0;.8675,.4975,0;2.6987,-4.8763,0;.8675,1.5027,0;3.6987,-4.8777,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;1.1974,-5.7461,0;2.2,-4.0038,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;4.1974,-5.7445,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;.1937,-4.8836,0;.9432,-3.5791,0;2.4474,-6.1804,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL100851_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.sdf

Formula	C₂₆H₂₇N₇O₂
MW	469.55
InChIKey	UROGFAVRJMAJCU-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.71698
PSA	115.11
MR	136.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.77089
PM7_Total_Energy_ev	-5450.09484
PM7_Electronic_Energy_ev	-49350.12981
PM7_Dipole_Debye	6.97876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	490.19
PM7_COSMO_Volue_cubic_ang	572.5
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	3.429496440306681
OPENEYE_Name	~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]pyrazine-2-carboxamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NC(=O)c4cnccn4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)c1nccnc1
InChI	1/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C26H27N7O2/c1-19-21(8-5-9-29-19)24(17-27)32-12-14-33(15-13-32)25(34)16-22(20-6-3-2-4-7-20)31-26(35)23-18-28-10-11-30-23/h2-11,18,22,24H,12-16H2,1H3,(H,31,35)/t22-,24-/m1/s1
AuxInfo	1/1/N:23,2,3,4,5,6,7,8,9,10,11,21,22,19,20,24,1,12,16,13,14,26,15,25,18,17,27,28,30,29,33,32,31,35,34/E:(3,4)(6,7)(12,13)(14,15)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;;d10;;d6s7;s8;s12;d14;s15;;;;s19;s20;s16;s18;s1s14;s13s24;t1;s10d12;s11d15;d9s16;s18s19s20;s21s22s25;s17s26;d17;d18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s33;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;.6937,-4.8822,0;1.195,-4.0111,0;2.1974,-5.7475,0;6.9499,-4.0164,0;.8675,.4975,0;2.6987,-4.8763,0;.8675,1.5027,0;3.6987,-4.8777,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;1.1974,-5.7461,0;2.2,-4.0038,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;4.1974,-5.7445,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;.1937,-4.8836,0;.9432,-3.5791,0;2.4474,-6.1804,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL100851_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100851_s0.sdf