CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191796 (2534132)

Formula C₂₂H₂₇N₅O₂

MW 393.49

InChIKey VOFQZZWVEXBQQB-LPDQZMHHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

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 2.91

logP 4.6711

PSA 95.06

MR 114.466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.17828

PM7_Total_Energy_ev -4588.62944

PM7_Electronic_Energy_ev -39450.54453

PM7_Dipole_Debye 5.83586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.179

PM7_COSMO_Area_square_ang 417.83

PM7_COSMO_Volue_cubic_ang 478.93

PM7_Electron_Affinity_ev 0.179

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.287

PM7_Electronigativity_ev 4.287

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.236899829600779

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

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

Canonical_SMILES CCC(=O)N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)OC

InChI 1/C22H27N5O2/c1-3-19(28)26-15-6-8-16(9-7-15)27-12-18(14-4-10-17(29-2)11-5-14)20-21(23)24-13-25-22(20)27/h4-5,10-13,15-16H,3,6-9H2,1-2H3,(H,26,28)(H2,23,24,25)/f/h26H,23H2

InChI_3D 1S/C22H27N5O2/c1-3-19(28)26-15-6-8-16(9-7-15)27-12-18(14-4-10-17(29-2)11-5-14)20-21(23)24-13-25-22(20)27/h4-5,10-13,15-16H,3,6-9H2,1-2H3,(H,26,28)(H2,23,24,25)/t15-,16+

AuxInfo 1/1/N:20,21,22,1,2,16,17,14,15,3,4,5,6,8,19,18,10,9,13,7,12,11,26,24,23,27,25,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;;;s13s20;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;s22;s22;s26;s26;s27;/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;-.7976,-6.1404,0;.9277,-3.3661,0;-.6816,-2.7177,0;.552,-4.2985,0;-1.0573,-3.65,0;.309,-2.5805,0;-.4424,-4.4452,0;-.1741,-8.0407,0;2.4494,4.7352,0;-.4859,-7.0906,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.1307,-5.3953,0;-1.7764,-5.9353,0;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;1.2612,-2.9936,0;1.3522,-3.6303,0;-1.1707,-2.6137,0;-.6636,-2.218,0;1.0413,-4.401,0;.5369,-4.7983,0;-1.393,-4.0206,0;-1.481,-3.3846,0;.75,-2.3449,0;-.8841,-4.6794,0;-.6492,-8.1966,0;.301,-7.8848,0;-.0182,-8.5158,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;-.961,-7.2464,0;-.0108,-6.9347,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.3587,-5.4979,0;

Duplicates CHEMBL5191796

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.sdf

Formula	C₂₂H₂₇N₅O₂
MW	393.49
InChIKey	VOFQZZWVEXBQQB-LPDQZMHHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
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	2.91
logP	4.6711
PSA	95.06
MR	114.466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.17828
PM7_Total_Energy_ev	-4588.62944
PM7_Electronic_Energy_ev	-39450.54453
PM7_Dipole_Debye	5.83586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.179
PM7_COSMO_Area_square_ang	417.83
PM7_COSMO_Volue_cubic_ang	478.93
PM7_Electron_Affinity_ev	0.179
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.287
PM7_Electronigativity_ev	4.287
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.236899829600779
OPENEYE_Name	~{N}-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]propanamide
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)NC(=O)CC)OC
Canonical_SMILES	CCC(=O)N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)OC
InChI	1/C22H27N5O2/c1-3-19(28)26-15-6-8-16(9-7-15)27-12-18(14-4-10-17(29-2)11-5-14)20-21(23)24-13-25-22(20)27/h4-5,10-13,15-16H,3,6-9H2,1-2H3,(H,26,28)(H2,23,24,25)/f/h26H,23H2
InChI_3D	1S/C22H27N5O2/c1-3-19(28)26-15-6-8-16(9-7-15)27-12-18(14-4-10-17(29-2)11-5-14)20-21(23)24-13-25-22(20)27/h4-5,10-13,15-16H,3,6-9H2,1-2H3,(H,26,28)(H2,23,24,25)/t15-,16+
AuxInfo	1/1/N:20,21,22,1,2,16,17,14,15,3,4,5,6,8,19,18,10,9,13,7,12,11,26,24,23,27,25,28,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;;;s13s20;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;s22;s22;s26;s26;s27;/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;-.7976,-6.1404,0;.9277,-3.3661,0;-.6816,-2.7177,0;.552,-4.2985,0;-1.0573,-3.65,0;.309,-2.5805,0;-.4424,-4.4452,0;-.1741,-8.0407,0;2.4494,4.7352,0;-.4859,-7.0906,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;-.1307,-5.3953,0;-1.7764,-5.9353,0;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;1.2612,-2.9936,0;1.3522,-3.6303,0;-1.1707,-2.6137,0;-.6636,-2.218,0;1.0413,-4.401,0;.5369,-4.7983,0;-1.393,-4.0206,0;-1.481,-3.3846,0;.75,-2.3449,0;-.8841,-4.6794,0;-.6492,-8.1966,0;.301,-7.8848,0;-.0182,-8.5158,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;-.961,-7.2464,0;-.0108,-6.9347,0;-2.2588,1.4469,0;-1.3928,1.4469,0;.3587,-5.4979,0;
Duplicates	CHEMBL5191796
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191796.sdf