CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195504 (2538229)

Formula C₂₅H₂₇ClN₆O₃

MW 494.98

InChIKey VEHPOHXRIDOYAC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.3

PSA 103.45

MR 141.602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.00268

PM7_Total_Energy_ev -5703.30862

PM7_Electronic_Energy_ev -51152.40829

PM7_Dipole_Debye 5.80995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 496.17

PM7_COSMO_Volue_cubic_ang 573.1

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.5708615308397325

OPENEYE_Name 1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one

SMILES c1cc(cc(c1)Cl)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1cccc(c1)Cl

InChI 1/C25H27ClN6O3/c1-2-21(33)31-8-6-16(7-9-31)11-27-23-22-20(12-28-24(22)30-15-29-23)25(34)32-13-19(14-32)35-18-5-3-4-17(26)10-18/h2-5,10,12,15-16,19H,1,6-9,11,13-14H2,(H2,27,28,29,30)/f/h27-28H

InChI_3D 1S/C25H27ClN6O3/c1-2-21(33)31-8-6-16(7-9-31)11-27-23-22-20(12-28-24(22)30-15-29-23)25(34)32-13-19(14-32)35-18-5-3-4-17(26)10-18/h2-5,10,12,15-16,19H,1,6-9,11,13-14H2,(H2,27,28,29,30)

AuxInfo 1/1/N:13,14,1,3,2,17,18,19,20,4,25,5,21,22,6,23,10,9,24,8,16,7,12,11,15,35,31,28,27,26,30,29,33,32,34/E:(6,7)(8,9)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;d13;s8;s14;;;s17;s18;;;s17s18;s21s22;s23;d6s11;s6d12;s5s11;s15s21s22;s16s19s20;s12s25;d15;d16;s9s24;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;s31;/rC:6.1326,1.2688,0;5.2395,.8187,0;6.1867,2.2725,0;4.4542,2.3659,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;4.4001,1.3622,0;5.3477,2.8262,0;-.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;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;3.5091,.9082,0;5.4016,3.8247,0;6.5511,.9952,0;5.2126,.3194,0;6.6332,2.4976,0;4.0344,2.6376,0;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;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;

Duplicates CHEMBL5195504

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.sdf

Formula	C₂₅H₂₇ClN₆O₃
MW	494.98
InChIKey	VEHPOHXRIDOYAC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.3
PSA	103.45
MR	141.602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.00268
PM7_Total_Energy_ev	-5703.30862
PM7_Electronic_Energy_ev	-51152.40829
PM7_Dipole_Debye	5.80995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	496.17
PM7_COSMO_Volue_cubic_ang	573.1
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.5708615308397325
OPENEYE_Name	1-[4-[[[5-[3-(3-chlorophenoxy)azetidine-1-carbonyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc(c1)Cl)OC2CN(C2)C(=O)c3c[nH]c4c3c(ncn4)NCC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)CNc1ncnc2c1c(c[nH]2)C(=O)N1CC(C1)Oc1cccc(c1)Cl
InChI	1/C25H27ClN6O3/c1-2-21(33)31-8-6-16(7-9-31)11-27-23-22-20(12-28-24(22)30-15-29-23)25(34)32-13-19(14-32)35-18-5-3-4-17(26)10-18/h2-5,10,12,15-16,19H,1,6-9,11,13-14H2,(H2,27,28,29,30)/f/h27-28H
InChI_3D	1S/C25H27ClN6O3/c1-2-21(33)31-8-6-16(7-9-31)11-27-23-22-20(12-28-24(22)30-15-29-23)25(34)32-13-19(14-32)35-18-5-3-4-17(26)10-18/h2-5,10,12,15-16,19H,1,6-9,11,13-14H2,(H2,27,28,29,30)
AuxInfo	1/1/N:13,14,1,3,2,17,18,19,20,4,25,5,21,22,6,23,10,9,24,8,16,7,12,11,15,35,31,28,27,26,30,29,33,32,34/E:(6,7)(8,9)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;d13;s8;s14;;;s17;s18;;;s17s18;s21s22;s23;d6s11;s6d12;s5s11;s15s21s22;s16s19s20;s12s25;d15;d16;s9s24;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s28;s31;/rC:6.1326,1.2688,0;5.2395,.8187,0;6.1867,2.2725,0;4.4542,2.3659,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;4.4001,1.3622,0;5.3477,2.8262,0;-.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;1.8318,1.9975,0;2.1258,.6143,0;-4.2074,2.5719,0;2.6704,1.4529,0;-2.6918,1.6969,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;1.2872,1.1589,0;-4.8968,4.4604,0;-1.8258,1.1969,0;-.3601,1.6942,0;-4.5977,6.1664,0;3.5091,.9082,0;5.4016,3.8247,0;6.5511,.9952,0;5.2126,.3194,0;6.6332,2.4976,0;4.0344,2.6376,0;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;2.1042,2.4168,0;1.4125,2.2698,0;1.8534,.195,0;2.5451,.342,0;-4.3775,2.1017,0;2.9427,1.8722,0;-2.4418,2.1299,0;-2.9418,1.2639,0;.1545,-2.1049,0;-1.3928,1.4469,0;
Duplicates	CHEMBL5195504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195504.sdf