CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191643 (2533981)

Formula C₂₃H₂₆N₆O₂

MW 418.5

InChIKey XVGQQEXUVPMTGT-CHHPPJJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.1262

PSA 103.01

MR 123.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.82757

PM7_Total_Energy_ev -4883.34262

PM7_Electronic_Energy_ev -42887.49178

PM7_Dipole_Debye 8.97952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 437.52

PM7_COSMO_Volue_cubic_ang 505.07

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 2.6124082270567643

OPENEYE_Name ~{N}-benzyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2c[nH]c3c2c(ncn3)NCC4CCN(CC4)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)NCc1ccccc1

InChI 1/C23H26N6O2/c1-2-19(30)29-10-8-17(9-11-29)12-24-21-20-18(14-25-22(20)28-15-27-21)23(31)26-13-16-6-4-3-5-7-16/h2-7,14-15,17H,1,8-13H2,(H,26,31)(H2,24,25,27,28)/f/h24-26H

InChI_3D 1S/C23H26N6O2/c1-2-19(30)29-10-8-17(9-11-29)12-24-21-20-18(14-25-22(20)28-15-27-21)23(31)26-13-16-6-4-3-5-7-16/h2-7,14-15,17H,1,8-13H2,(H,26,31)(H2,24,25,27,28)

AuxInfo 1/1/N:13,14,1,2,3,4,5,17,18,19,20,23,22,6,7,10,21,9,16,8,12,11,15,28,26,29,25,24,27,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17;s18;s17s18;s10;s21;d7s11;s7d12;s6s11;s16s19s20;s12s23;s15s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s28;s29;/rC:2.5266,4.973,0;1.5478,4.768,0;3.1979,4.2318,0;1.2372,3.812,0;2.8872,3.2758,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;1.9053,3.061,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;-4.2074,2.5719,0;1.5963,2.11,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.8968,4.4604,0;-1.8258,1.1969,0;1.2872,1.1589,0;-.3601,1.6942,0;-4.5977,6.1664,0;2.6811,5.4485,0;1.2138,5.14,0;3.6868,4.3364,0;.7478,3.7095,0;3.2229,2.9052,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;-4.3775,2.1017,0;1.1207,2.2645,0;2.0718,1.9554,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;1.6218,.7873,0;

Duplicates CHEMBL5191643

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.sdf

Formula	C₂₃H₂₆N₆O₂
MW	418.5
InChIKey	XVGQQEXUVPMTGT-CHHPPJJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.1262
PSA	103.01
MR	123.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.82757
PM7_Total_Energy_ev	-4883.34262
PM7_Electronic_Energy_ev	-42887.49178
PM7_Dipole_Debye	8.97952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	437.52
PM7_COSMO_Volue_cubic_ang	505.07
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	2.6124082270567643
OPENEYE_Name	~{N}-benzyl-4-[(1-prop-2-enoyl-4-piperidyl)methylamino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2c[nH]c3c2c(ncn3)NCC4CCN(CC4)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)NCc1ccccc1
InChI	1/C23H26N6O2/c1-2-19(30)29-10-8-17(9-11-29)12-24-21-20-18(14-25-22(20)28-15-27-21)23(31)26-13-16-6-4-3-5-7-16/h2-7,14-15,17H,1,8-13H2,(H,26,31)(H2,24,25,27,28)/f/h24-26H
InChI_3D	1S/C23H26N6O2/c1-2-19(30)29-10-8-17(9-11-29)12-24-21-20-18(14-25-22(20)28-15-27-21)23(31)26-13-16-6-4-3-5-7-16/h2-7,14-15,17H,1,8-13H2,(H,26,31)(H2,24,25,27,28)
AuxInfo	1/1/N:13,14,1,2,3,4,5,17,18,19,20,23,22,6,7,10,21,9,16,8,12,11,15,28,26,29,25,24,27,31,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6s8;d4s5;d8;s8;;d13;s9;s14;;;s17;s18;s17s18;s10;s21;d7s11;s7d12;s6s11;s16s19s20;s12s23;s15s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s26;s28;s29;/rC:2.5266,4.973,0;1.5478,4.768,0;3.1979,4.2318,0;1.2372,3.812,0;2.8872,3.2758,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;1.9053,3.061,0;-.9578,-1.3181,0;-1.8258,.1969,0;-6.5676,6.5118,0;-6.2247,5.5724,0;.309,.951,0;-5.2397,5.3998,0;-5.1929,2.7417,0;-3.5631,3.3367,0;-5.5376,3.686,0;-3.9078,4.281,0;-4.2074,2.5719,0;1.5963,2.11,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-4.8968,4.4604,0;-1.8258,1.1969,0;1.2872,1.1589,0;-.3601,1.6942,0;-4.5977,6.1664,0;2.6811,5.4485,0;1.2138,5.14,0;3.6868,4.3364,0;.7478,3.7095,0;3.2229,2.9052,0;1.092,-.8146,0;-3.1265,-1.5674,0;-7.0601,6.5982,0;-6.2466,6.8951,0;-6.5457,5.1891,0;-5.1914,2.2417,0;-5.6851,2.654,0;-3.1301,3.5867,0;-3.2421,2.9534,0;-5.9699,3.4347,0;-5.8609,4.0674,0;-3.9063,4.781,0;-3.4153,4.3673,0;-4.3775,2.1017,0;1.1207,2.2645,0;2.0718,1.9554,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;1.6218,.7873,0;
Duplicates	CHEMBL5191643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191643.sdf