CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192155_p7 (2534521)

Formula C₂₅H₃₁FN₇O₂

MW 480.57

InChIKey RDEVOPSVXPUMKY-KNGXFQNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.3762

PSA 90.82

MR 145.177

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.40039

PM7_Total_Energy_ev -5840.37091

PM7_Electronic_Energy_ev -53627.49757

PM7_Dipole_Debye 27.7103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.204

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 490.17

PM7_COSMO_Volue_cubic_ang 572.6

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 10.204

PM7_Energy_Gap_ev 6.24

PM7_Global_Hardness_ev 3.12

PM7_Global_Softness_ev 0.32051282051282054

PM7_Chemical_Potential_ev -7.084

PM7_Electronigativity_ev 7.084

PM7_Back_Donation_Energy_ev -0.78

PM7_Electrophilicity_ev 8.04215641025641

OPENEYE_Name 1-[4-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one

SMILES c1cc(cc(c1N2CC[NH+](CC2)C)F)Nc3nc4c(cc[nH]4)c(n3)OC5CCN(CC5)C(=O)C=C

Canonical_SMILES C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](CC2)C)nc2c1cc[nH]2

InChI 1/C25H30FN7O2/c1-3-22(34)33-10-7-18(8-11-33)35-24-19-6-9-27-23(19)29-25(30-24)28-17-4-5-21(20(26)16-17)32-14-12-31(2)13-15-32/h3-6,9,16,18H,1,7-8,10-15H2,2H3,(H2,27,28,29,30)/p+1/fC25H31FN7O2/h27-28,31H/q+1

InChI_3D 1S/C25H30FN7O2/c1-3-22(34)33-10-7-18(8-11-33)35-24-19-6-9-27-23(19)29-25(30-24)28-17-4-5-21(20(26)16-17)32-14-12-31(2)13-15-32/h3-6,9,16,18H,1,7-8,10-15H2,2H3,(H2,27,28,29,30)/p+1

AuxInfo 1/1/N:13,25,14,2,1,3,16,17,5,18,19,22,23,20,21,4,8,24,6,9,7,15,10,11,12,35,28,32,26,27,31,29,30,33,34/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;s6;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;s10d12;d11s12;s5s10;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s11s24;s9;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s32;s31;/rC:-6.1608,-1.3242,0;-5.2919,-1.8192,0;;-4.4287,-.314,0;.592,-.8146,0;-.9578,-.311,0;-6.1637,-.319,0;-4.4258,-1.3192,0;-5.2977,.1912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-7.8943,-.3314,0;-7.0357,1.176,0;-8.7677,.1661,0;-7.909,1.6735,0;-3.3413,2.0719,0;-10.5003,.8538,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.0326,.176,0;-4.0308,3.9604,0;-8.7793,1.171,0;-3.5591,-1.818,0;-3.7317,5.6664,0;-1.8258,1.1969,0;-5.3005,1.1912,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;.1545,.4755,0;-3.9957,-.0641,0;1.092,-.8146,0;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-7.57,-.712,0;-8.2131,-.7166,0;-6.8669,1.6466,0;-6.5429,1.0911,0;-8.935,-.3051,0;-9.2609,.2481,0;-8.2311,2.0559,0;-7.5891,2.0577,0;-3.5114,1.6017,0;-10.4097,.362,0;-10.591,1.3455,0;-10.992,.7631,0;.1545,-2.1049,0;-3.5584,-2.318,0;-8.9521,1.6401,0;

Duplicates CHEMBL5192155_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.sdf

Formula	C₂₅H₃₁FN₇O₂
MW	480.57
InChIKey	RDEVOPSVXPUMKY-KNGXFQNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.3762
PSA	90.82
MR	145.177
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.40039
PM7_Total_Energy_ev	-5840.37091
PM7_Electronic_Energy_ev	-53627.49757
PM7_Dipole_Debye	27.7103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.204
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	490.17
PM7_COSMO_Volue_cubic_ang	572.6
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	10.204
PM7_Energy_Gap_ev	6.24
PM7_Global_Hardness_ev	3.12
PM7_Global_Softness_ev	0.32051282051282054
PM7_Chemical_Potential_ev	-7.084
PM7_Electronigativity_ev	7.084
PM7_Back_Donation_Energy_ev	-0.78
PM7_Electrophilicity_ev	8.04215641025641
OPENEYE_Name	1-[4-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C)F)Nc3nc4c(cc[nH]4)c(n3)OC5CCN(CC5)C(=O)C=C
Canonical_SMILES	C=CC(=O)N1CCC(CC1)Oc1nc(Nc2ccc(c(c2)F)N2CC[NH+](CC2)C)nc2c1cc[nH]2
InChI	1/C25H30FN7O2/c1-3-22(34)33-10-7-18(8-11-33)35-24-19-6-9-27-23(19)29-25(30-24)28-17-4-5-21(20(26)16-17)32-14-12-31(2)13-15-32/h3-6,9,16,18H,1,7-8,10-15H2,2H3,(H2,27,28,29,30)/p+1/fC25H31FN7O2/h27-28,31H/q+1
InChI_3D	1S/C25H30FN7O2/c1-3-22(34)33-10-7-18(8-11-33)35-24-19-6-9-27-23(19)29-25(30-24)28-17-4-5-21(20(26)16-17)32-14-12-31(2)13-15-32/h3-6,9,16,18H,1,7-8,10-15H2,2H3,(H2,27,28,29,30)/p+1
AuxInfo	1/1/N:13,25,14,2,1,3,16,17,5,18,19,22,23,20,21,4,8,24,6,9,7,15,10,11,12,35,28,32,26,27,31,29,30,33,34/E:(7,8)(10,11)(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s3;s1;s2d4;s4d7;d6;s6;;;d13;s14;;;s16;s17;;;s20;s21;s16s17;;s10d12;d11s12;s5s10;s7s20s21;s15s18s19;s22s23s25;s8s12;d15;s11s24;s9;s1;s2;s3;s4;s5;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;s32;s31;/rC:-6.1608,-1.3242,0;-5.2919,-1.8192,0;;-4.4287,-.314,0;.592,-.8146,0;-.9578,-.311,0;-6.1637,-.319,0;-4.4258,-1.3192,0;-5.2977,.1912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-5.7016,6.0118,0;-5.3587,5.0724,0;-4.3737,4.8998,0;-4.3268,2.2417,0;-2.6971,2.8367,0;-4.6716,3.186,0;-3.0418,3.781,0;-7.8943,-.3314,0;-7.0357,1.176,0;-8.7677,.1661,0;-7.909,1.6735,0;-3.3413,2.0719,0;-10.5003,.8538,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-7.0326,.176,0;-4.0308,3.9604,0;-8.7793,1.171,0;-3.5591,-1.818,0;-3.7317,5.6664,0;-1.8258,1.1969,0;-5.3005,1.1912,0;-6.5928,-1.576,0;-5.2905,-2.3192,0;.1545,.4755,0;-3.9957,-.0641,0;1.092,-.8146,0;-6.1941,6.0982,0;-5.3806,6.3951,0;-5.6797,4.6891,0;-4.3254,1.7417,0;-4.8191,2.154,0;-2.264,3.0867,0;-2.376,2.4534,0;-5.1038,2.9347,0;-4.9948,3.5674,0;-3.0403,4.281,0;-2.5493,3.8673,0;-7.57,-.712,0;-8.2131,-.7166,0;-6.8669,1.6466,0;-6.5429,1.0911,0;-8.935,-.3051,0;-9.2609,.2481,0;-8.2311,2.0559,0;-7.5891,2.0577,0;-3.5114,1.6017,0;-10.4097,.362,0;-10.591,1.3455,0;-10.992,.7631,0;.1545,-2.1049,0;-3.5584,-2.318,0;-8.9521,1.6401,0;
Duplicates	CHEMBL5192155_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192155_p7.sdf