CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103692_p0 (3800)

Formula C₂₃H₂₇N₇O₂

MW 433.51

InChIKey UQVKUIPVHPQCPO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 2.2587

PSA 119.03

MR 122.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.58959

PM7_Total_Energy_ev -5082.28952

PM7_Electronic_Energy_ev -50038.38653

PM7_Dipole_Debye 6.39633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 388.81

PM7_COSMO_Volue_cubic_ang 538.09

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.6637540404040405

OPENEYE_Name 2-[(2~{S})-1-[(2~{R})-2-amino-3-(2-pyridyl)propanoyl]pyrrolidin-2-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)CC2CCCN2C(=O)C(Cc3ccccn3)N)n4cncn4

Canonical_SMILES O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccn1)N)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)/f/h27H

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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.7544,5.8592,0;9.7658,6.8592,0;;-.8675,.4975,0;8.8856,5.3641,0;8.8996,7.3692,0;.8675,.4975,0;-.8675,1.5027,0;5.5774,7.7401,0;7.0622,8.3821,0;8.0194,5.874,0;8.022,6.8792,0;.8675,1.5027,0;3.47,2.995,0;6.2763,3.8837,0;6.0631,.9057,0;6.5677,1.7708,0;5.0865,1.1205,0;5.9027,2.5197,0;7.1506,5.3788,0;1.735,2.0001,0;5.4075,3.3885,0;2.6025,2.4976,0;0,2.0104,0;6.0868,8.6023,0;6.2383,6.9875,0;7.1602,7.3865,0;4.9829,2.1156,0;2.1051,3.3651,0;6.2818,4.8837,0;3.4729,3.995,0;7.1395,3.3789,0;10.1853,5.6056,0;10.2013,7.1049,0;0,-.5,0;-1.3001,.2469,0;8.8821,4.8641,0;8.9053,7.8691,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0796,7.6934,0;7.437,8.7131,0;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;7.3982,4.9445,0;6.903,5.8132,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9731,3.1409,0;5.1599,3.8229,0;2.8512,2.0638,0;2.3563,3.7974,0;1.6051,3.3666,0;5.8502,5.136,0;

Duplicates CHEMBL103692_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.sdf

Formula	C₂₃H₂₇N₇O₂
MW	433.51
InChIKey	UQVKUIPVHPQCPO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	2.2587
PSA	119.03
MR	122.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.58959
PM7_Total_Energy_ev	-5082.28952
PM7_Electronic_Energy_ev	-50038.38653
PM7_Dipole_Debye	6.39633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	388.81
PM7_COSMO_Volue_cubic_ang	538.09
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.6637540404040405
OPENEYE_Name	2-[(2~{S})-1-[(2~{R})-2-amino-3-(2-pyridyl)propanoyl]pyrrolidin-2-yl]-~{N}-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)CC2CCCN2C(=O)C(Cc3ccccn3)N)n4cncn4
Canonical_SMILES	O=C(C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccn1)N)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)/f/h27H
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)/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:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:9.7544,5.8592,0;9.7658,6.8592,0;;-.8675,.4975,0;8.8856,5.3641,0;8.8996,7.3692,0;.8675,.4975,0;-.8675,1.5027,0;5.5774,7.7401,0;7.0622,8.3821,0;8.0194,5.874,0;8.022,6.8792,0;.8675,1.5027,0;3.47,2.995,0;6.2763,3.8837,0;6.0631,.9057,0;6.5677,1.7708,0;5.0865,1.1205,0;5.9027,2.5197,0;7.1506,5.3788,0;1.735,2.0001,0;5.4075,3.3885,0;2.6025,2.4976,0;0,2.0104,0;6.0868,8.6023,0;6.2383,6.9875,0;7.1602,7.3865,0;4.9829,2.1156,0;2.1051,3.3651,0;6.2818,4.8837,0;3.4729,3.995,0;7.1395,3.3789,0;10.1853,5.6056,0;10.2013,7.1049,0;0,-.5,0;-1.3001,.2469,0;8.8821,4.8641,0;8.9053,7.8691,0;1.3001,.2469,0;-1.3012,1.7514,0;5.0796,7.6934,0;7.437,8.7131,0;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;7.3982,4.9445,0;6.903,5.8132,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9731,3.1409,0;5.1599,3.8229,0;2.8512,2.0638,0;2.3563,3.7974,0;1.6051,3.3666,0;5.8502,5.136,0;
Duplicates	CHEMBL103692_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103692_p0.sdf