CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187179 (2529075)

Formula C₂₃H₂₉N₅O₂

MW 407.51

InChIKey WVIFZUFDJXXPOE-MDBBYRAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

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 3.4

logP 5.0612

PSA 95.06

MR 119.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.45304

PM7_Total_Energy_ev -4738.59957

PM7_Electronic_Energy_ev -41514.85394

PM7_Dipole_Debye 5.88412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 437.83

PM7_COSMO_Volue_cubic_ang 501.54

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.2353573167762355

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

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

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

InChI 1/C23H29N5O2/c1-3-4-20(29)27-16-7-9-17(10-8-16)28-13-19(15-5-11-18(30-2)12-6-15)21-22(24)25-14-26-23(21)28/h5-6,11-14,16-17H,3-4,7-10H2,1-2H3,(H,27,29)(H2,24,25,26)/f/h27H,24H2

InChI_3D 1S/C23H29N5O2/c1-3-4-20(29)27-16-7-9-17(10-8-16)28-13-19(15-5-11-18(30-2)12-6-15)21-22(24)25-14-26-23(21)28/h5-6,11-14,16-17H,3-4,7-10H2,1-2H3,(H,27,29)(H2,24,25,26)/t16-,17+

AuxInfo 1/1/N:20,21,23,22,1,2,16,17,14,15,3,4,5,6,8,19,18,10,9,13,7,12,11,27,25,24,28,26,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;;;s13;s20s22;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;s23;s23;s27;s27;s28;/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;3.7579,-6.2376,0;.5019,-4.2931,0;1.4228,-2.8226,0;1.3538,-4.8266,0;2.2747,-3.3562,0;.5407,-3.2938,0;2.2445,-4.3609,0;4.6764,-9.0936,0;2.4494,4.7352,0;4.064,-7.1896,0;4.3702,-8.1416,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.7803,-6.0268,0;4.4292,-5.4965,0;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;.0131,-4.1877,0;.3137,-4.7563,0;1.7574,-2.4511,0;1.1146,-2.4289,0;1.0181,-5.1972,0;1.6597,-5.2221,0;2.7641,-3.4587,0;2.4616,-2.8924,0;.0454,-3.3624,0;2.7396,-4.2908,0;5.1524,-8.9405,0;4.2004,-9.2467,0;4.8295,-9.5695,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;4.54,-7.0365,0;3.5881,-7.3427,0;3.8942,-8.2947,0;4.8462,-7.9885,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.4447,-6.3974,0;

Duplicates CHEMBL5187179

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.sdf

Formula	C₂₃H₂₉N₅O₂
MW	407.51
InChIKey	WVIFZUFDJXXPOE-MDBBYRAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
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	3.4
logP	5.0612
PSA	95.06
MR	119.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.45304
PM7_Total_Energy_ev	-4738.59957
PM7_Electronic_Energy_ev	-41514.85394
PM7_Dipole_Debye	5.88412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	437.83
PM7_COSMO_Volue_cubic_ang	501.54
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.2353573167762355
OPENEYE_Name	~{N}-[4-[4-amino-5-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]butanamide
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)NC(=O)CCC)OC
Canonical_SMILES	CCCC(=O)N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)OC
InChI	1/C23H29N5O2/c1-3-4-20(29)27-16-7-9-17(10-8-16)28-13-19(15-5-11-18(30-2)12-6-15)21-22(24)25-14-26-23(21)28/h5-6,11-14,16-17H,3-4,7-10H2,1-2H3,(H,27,29)(H2,24,25,26)/f/h27H,24H2
InChI_3D	1S/C23H29N5O2/c1-3-4-20(29)27-16-7-9-17(10-8-16)28-13-19(15-5-11-18(30-2)12-6-15)21-22(24)25-14-26-23(21)28/h5-6,11-14,16-17H,3-4,7-10H2,1-2H3,(H,27,29)(H2,24,25,26)/t16-,17+
AuxInfo	1/1/N:20,21,23,22,1,2,16,17,14,15,3,4,5,6,8,19,18,10,9,13,7,12,11,27,25,24,28,26,29,30/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;;s14;s15;s14s15;s16s17;;;s13;s20s22;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;s23;s23;s27;s27;s28;/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;3.7579,-6.2376,0;.5019,-4.2931,0;1.4228,-2.8226,0;1.3538,-4.8266,0;2.2747,-3.3562,0;.5407,-3.2938,0;2.2445,-4.3609,0;4.6764,-9.0936,0;2.4494,4.7352,0;4.064,-7.1896,0;4.3702,-8.1416,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;2.7803,-6.0268,0;4.4292,-5.4965,0;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;.0131,-4.1877,0;.3137,-4.7563,0;1.7574,-2.4511,0;1.1146,-2.4289,0;1.0181,-5.1972,0;1.6597,-5.2221,0;2.7641,-3.4587,0;2.4616,-2.8924,0;.0454,-3.3624,0;2.7396,-4.2908,0;5.1524,-8.9405,0;4.2004,-9.2467,0;4.8295,-9.5695,0;2.5533,4.2462,0;2.3454,5.2243,0;2.9384,4.8392,0;4.54,-7.0365,0;3.5881,-7.3427,0;3.8942,-8.2947,0;4.8462,-7.9885,0;-2.2588,1.4469,0;-1.3928,1.4469,0;2.4447,-6.3974,0;
Duplicates	CHEMBL5187179
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187179.sdf