CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103692_p7 (3801)

Formula C₂₃H₂₈N₇O₂

MW 434.52

InChIKey UQVKUIPVHPQCPO-OMULSDQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 0.8416

PSA 120.65

MR 123.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.58489

PM7_Total_Energy_ev -5089.20883

PM7_Electronic_Energy_ev -48995.86341

PM7_Dipole_Debye 21.67596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.765

PM7_COSMO_Area_square_ang 410.4

PM7_COSMO_Volue_cubic_ang 536.18

PM7_Electron_Affinity_ev 3.765

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -7.556

PM7_Electronigativity_ev 7.556

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 7.530089158533369

OPENEYE_Name [(1~{R})-2-oxo-2-[(2~{S})-2-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]-1-(2-pyridylmethyl)ethyl]ammonium

SMILES c1ccc(c(c1)CNC(=O)CC2CCCN2C(=O)C(Cc3ccccn3)[NH3+])n4cncn4

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccn1)[NH3+])NCc1ccccc1n1ncnc1

InChI 1/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/p+1/fC23H28N7O2/h24,27H/q+1

InChI_3D 1S/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/p+1/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,4,16,5,7,17,6,8,18,21,22,20,9,10,11,13,19,23,12,15,14,29,25,24,30,26,28,27,32,31/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;;;;s16;s16;s17;s11;s13;s15s19;s14s21;d8s13;s9d10;d9;s10s12s26;s14s18s19;s23;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;s29;/rC:8.5409,4.8806,0;9.0507,5.7409,0;;-.8675,.4975,0;7.5408,4.8862,0;8.5555,6.6157,0;.8675,.4975,0;-.8675,1.5027,0;5.8639,8.598,0;7.4707,8.4116,0;7.0456,5.761,0;7.5505,6.6302,0;.8675,1.5027,0;3.47,2.995,0;4.5409,4.9088,0;6.0631,.9057,0;6.5677,1.7708,0;5.0865,1.1205,0;5.9027,2.5197,0;6.0457,5.7665,0;1.735,2.0001,0;5.0361,4.0401,0;2.6025,2.4976,0;0,2.0104,0;6.7362,9.0901,0;6.0599,7.6158,0;7.0579,7.5004,0;4.9829,2.1156,0;2.1051,3.3651,0;5.0457,5.7721,0;3.4729,3.995,0;3.5409,4.9144,0;8.7872,4.4455,0;9.5507,5.736,0;0,-.5,0;-1.3001,.2469,0;7.2878,4.455,0;8.8105,7.0458,0;1.3001,.2469,0;-1.3012,1.7514,0;5.4094,8.8065,0;7.9608,8.5109,0;6.5187,.6999,0;5.9056,.4311,0;6.9045,2.1403,0;6.9706,1.4748,0;5.0317,.6236,0;4.5865,1.1221,0;6.309,2.8111,0;6.0484,6.2665,0;6.0429,5.2666,0;1.4863,2.4339,0;1.9837,1.5664,0;5.4705,4.2877,0;4.6017,3.7925,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;4.7981,6.2065,0;1.8563,3.7988,0;

Duplicates CHEMBL103692_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.sdf

Formula	C₂₃H₂₈N₇O₂
MW	434.52
InChIKey	UQVKUIPVHPQCPO-OMULSDQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	0.8416
PSA	120.65
MR	123.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.58489
PM7_Total_Energy_ev	-5089.20883
PM7_Electronic_Energy_ev	-48995.86341
PM7_Dipole_Debye	21.67596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.765
PM7_COSMO_Area_square_ang	410.4
PM7_COSMO_Volue_cubic_ang	536.18
PM7_Electron_Affinity_ev	3.765
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-7.556
PM7_Electronigativity_ev	7.556
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	7.530089158533369
OPENEYE_Name	[(1~{R})-2-oxo-2-[(2~{S})-2-[2-oxo-2-[[2-(1,2,4-triazol-1-yl)phenyl]methylamino]ethyl]pyrrolidin-1-yl]-1-(2-pyridylmethyl)ethyl]ammonium
SMILES	c1ccc(c(c1)CNC(=O)CC2CCCN2C(=O)C(Cc3ccccn3)[NH3+])n4cncn4
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccn1)[NH3+])NCc1ccccc1n1ncnc1
InChI	1/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/p+1/fC23H28N7O2/h24,27H/q+1
InChI_3D	1S/C23H27N7O2/c24-20(12-18-7-3-4-10-26-18)23(32)29-11-5-8-19(29)13-22(31)27-14-17-6-1-2-9-21(17)30-16-25-15-28-30/h1-4,6-7,9-10,15-16,19-20H,5,8,11-14,24H2,(H,27,31)/p+1/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,4,16,5,7,17,6,8,18,21,22,20,9,10,11,13,19,23,12,15,14,29,25,24,30,26,28,27,32,31/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;;d5;d6s11;d7;;;;s16;s16;s17;s11;s13;s15s19;s14s21;d8s13;s9d10;d9;s10s12s26;s14s18s19;s23;s15s20;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s30;s29;/rC:8.5409,4.8806,0;9.0507,5.7409,0;;-.8675,.4975,0;7.5408,4.8862,0;8.5555,6.6157,0;.8675,.4975,0;-.8675,1.5027,0;5.8639,8.598,0;7.4707,8.4116,0;7.0456,5.761,0;7.5505,6.6302,0;.8675,1.5027,0;3.47,2.995,0;4.5409,4.9088,0;6.0631,.9057,0;6.5677,1.7708,0;5.0865,1.1205,0;5.9027,2.5197,0;6.0457,5.7665,0;1.735,2.0001,0;5.0361,4.0401,0;2.6025,2.4976,0;0,2.0104,0;6.7362,9.0901,0;6.0599,7.6158,0;7.0579,7.5004,0;4.9829,2.1156,0;2.1051,3.3651,0;5.0457,5.7721,0;3.4729,3.995,0;3.5409,4.9144,0;8.7872,4.4455,0;9.5507,5.736,0;0,-.5,0;-1.3001,.2469,0;7.2878,4.455,0;8.8105,7.0458,0;1.3001,.2469,0;-1.3012,1.7514,0;5.4094,8.8065,0;7.9608,8.5109,0;6.5187,.6999,0;5.9056,.4311,0;6.9045,2.1403,0;6.9706,1.4748,0;5.0317,.6236,0;4.5865,1.1221,0;6.309,2.8111,0;6.0484,6.2665,0;6.0429,5.2666,0;1.4863,2.4339,0;1.9837,1.5664,0;5.4705,4.2877,0;4.6017,3.7925,0;2.8512,2.0638,0;2.5388,3.6138,0;1.6713,3.1164,0;4.7981,6.2065,0;1.8563,3.7988,0;
Duplicates	CHEMBL103692_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p7.sdf