CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189173 (2531228)

Formula C₂₁H₂₅N₅O₂

MW 379.46

InChIKey KJZVEZJHKLNZAH-JEXGTGQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.281

PSA 95.06

MR 109.659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.364

PM7_Total_Energy_ev -4438.72484

PM7_Electronic_Energy_ev -37350.24496

PM7_Dipole_Debye 5.88031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 399.33

PM7_COSMO_Volue_cubic_ang 458.64

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.247347736124635

OPENEYE_Name ~{N}-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)NC(=O)C)OC

Canonical_SMILES COc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)NC(=O)C

InChI 1/C21H25N5O2/c1-13(27)25-15-5-7-16(8-6-15)26-11-18(14-3-9-17(28-2)10-4-14)19-20(22)23-12-24-21(19)26/h3-4,9-12,15-16H,5-8H2,1-2H3,(H,25,27)(H2,22,23,24)/f/h25H,22H2

InChI_3D 1S/C21H25N5O2/c1-13(27)25-15-5-7-16(8-6-15)26-11-18(14-3-9-17(28-2)10-4-14)19-20(22)23-12-24-21(19)26/h3-4,9-12,15-16H,5-8H2,1-2H3,(H,25,27)(H2,22,23,24)/t15-,16+

AuxInfo 1/1/N:20,21,1,2,16,17,14,15,3,4,5,6,13,8,19,18,10,9,7,12,11,25,23,22,26,24,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;s13;;d6s11;s6d12;s5s11s18;s12;s13s19;d13;s10s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:1.5196,1.8694,0;-.1304,2.4056,0;1.8303,2.8254,0;.1802,3.3616,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.1301,-6.6264,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;-2.0135,-7.0949,0;2.4494,4.7352,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.0941,-5.627,0;-.2826,-7.1572,0;1.4712,4.5274,0;1.8536,1.4973,0;-.6194,2.3009,0;2.3197,2.9279,0;-.1554,3.7322,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.0548,-5.6336,0;-2.2478,-6.6532,0;-1.7792,-7.5366,0;-2.4552,-7.3292,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-1.5179,-5.3616,0;

Duplicates CHEMBL5189173

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.sdf

Formula	C₂₁H₂₅N₅O₂
MW	379.46
InChIKey	KJZVEZJHKLNZAH-JEXGTGQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.281
PSA	95.06
MR	109.659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.364
PM7_Total_Energy_ev	-4438.72484
PM7_Electronic_Energy_ev	-37350.24496
PM7_Dipole_Debye	5.88031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	399.33
PM7_COSMO_Volue_cubic_ang	458.64
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.247347736124635
OPENEYE_Name	~{N}-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)NC(=O)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)NC(=O)C
InChI	1/C21H25N5O2/c1-13(27)25-15-5-7-16(8-6-15)26-11-18(14-3-9-17(28-2)10-4-14)19-20(22)23-12-24-21(19)26/h3-4,9-12,15-16H,5-8H2,1-2H3,(H,25,27)(H2,22,23,24)/f/h25H,22H2
InChI_3D	1S/C21H25N5O2/c1-13(27)25-15-5-7-16(8-6-15)26-11-18(14-3-9-17(28-2)10-4-14)19-20(22)23-12-24-21(19)26/h3-4,9-12,15-16H,5-8H2,1-2H3,(H,25,27)(H2,22,23,24)/t15-,16+
AuxInfo	1/1/N:20,21,1,2,16,17,14,15,3,4,5,6,13,8,19,18,10,9,7,12,11,25,23,22,26,24,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;s13;;d6s11;s6d12;s5s11s18;s12;s13s19;d13;s10s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s25;s25;s26;/rC:1.5196,1.8694,0;-.1304,2.4056,0;1.8303,2.8254,0;.1802,3.3616,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-.9578,-1.3181,0;-1.8258,.1969,0;-1.1301,-6.6264,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;-2.0135,-7.0949,0;2.4494,4.7352,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-1.0941,-5.627,0;-.2826,-7.1572,0;1.4712,4.5274,0;1.8536,1.4973,0;-.6194,2.3009,0;2.3197,2.9279,0;-.1554,3.7322,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.0548,-5.6336,0;-2.2478,-6.6532,0;-1.7792,-7.5366,0;-2.4552,-7.3292,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;-2.2588,1.4469,0;-1.3928,1.4469,0;-1.5179,-5.3616,0;
Duplicates	CHEMBL5189173
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189173.sdf