CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194672 (2537304)

Formula C₂₅H₂₅N₇O₂S

MW 487.58

InChIKey WNRKOKLVNNNTGY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.3439

PSA 108.39

MR 144.538

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.73094

PM7_Total_Energy_ev -5476.05252

PM7_Electronic_Energy_ev -51321.85008

PM7_Dipole_Debye 2.47547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.486

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 466.77

PM7_COSMO_Volue_cubic_ang 555.01

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.486

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 3.469482739105829

OPENEYE_Name 2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCN(CC5)S(=O)(=O)C)c6ccnn6C

Canonical_SMILES Cn1nccc1c1ccc2c(c1)c(nc(n2)c1cccc2c1cc[nH]2)N1CCN(CC1)S(=O)(=O)C

InChI 1/C25H25N7O2S/c1-30-23(9-11-27-30)17-6-7-22-20(16-17)25(31-12-14-32(15-13-31)35(2,33)34)29-24(28-22)19-4-3-5-21-18(19)8-10-26-21/h3-11,16,26H,12-15H2,1-2H3

InChI_3D 1S/C25H25N7O2S/c1-30-23(9-11-27-30)17-6-7-22-20(16-17)25(31-12-14-32(15-13-31)35(2,33)34)29-24(28-22)19-4-3-5-21-18(19)8-10-26-21/h3-11,16,26H,12-15H2,1-2H3

AuxInfo 1/0/N:24,25,1,2,5,3,4,7,6,10,9,20,21,22,23,8,13,11,14,12,16,15,17,19,18,29,26,27,28,30,31,32,33,34,35/E:(12,13)(14,15)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;;s20;s21;;;d9;s15d19;d18s19;s10s16;s17s24s26;s18s20s21;s22s23;;;s25s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.9895,.8838,0;2.6034,-6.2591,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.6034,-5.259,0;3.6034,-5.2592,0;2.6034,-5.2591,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;3.1034,-6.2591,0;2.1034,-6.2591,0;2.6033,-6.7591,0;7.3134,.9408,0;

Duplicates CHEMBL5194672

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.sdf

Formula	C₂₅H₂₅N₇O₂S
MW	487.58
InChIKey	WNRKOKLVNNNTGY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.3439
PSA	108.39
MR	144.538
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.73094
PM7_Total_Energy_ev	-5476.05252
PM7_Electronic_Energy_ev	-51321.85008
PM7_Dipole_Debye	2.47547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.486
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	466.77
PM7_COSMO_Volue_cubic_ang	555.01
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.486
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	3.469482739105829
OPENEYE_Name	2-(1~{H}-indol-4-yl)-6-(2-methylpyrazol-3-yl)-4-(4-methylsulfonylpiperazin-1-yl)quinazoline
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCN(CC5)S(=O)(=O)C)c6ccnn6C
Canonical_SMILES	Cn1nccc1c1ccc2c(c1)c(nc(n2)c1cccc2c1cc[nH]2)N1CCN(CC1)S(=O)(=O)C
InChI	1/C25H25N7O2S/c1-30-23(9-11-27-30)17-6-7-22-20(16-17)25(31-12-14-32(15-13-31)35(2,33)34)29-24(28-22)19-4-3-5-21-18(19)8-10-26-21/h3-11,16,26H,12-15H2,1-2H3
InChI_3D	1S/C25H25N7O2S/c1-30-23(9-11-27-30)17-6-7-22-20(16-17)25(31-12-14-32(15-13-31)35(2,33)34)29-24(28-22)19-4-3-5-21-18(19)8-10-26-21/h3-11,16,26H,12-15H2,1-2H3
AuxInfo	1/0/N:24,25,1,2,5,3,4,7,6,10,9,20,21,22,23,8,13,11,14,12,16,15,17,19,18,29,26,27,28,30,31,32,33,34,35/E:(12,13)(14,15)(33,34)/CRV:35.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;;s20;s21;;;d9;s15d19;d18s19;s10s16;s17s24s26;s18s20s21;s22s23;;;s25s32d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-1.9895,.8838,0;2.6034,-6.2591,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2591,0;1.6034,-5.259,0;3.6034,-5.2592,0;2.6034,-5.2591,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.4785,.7792,0;-1.5006,.9883,0;-2.0941,1.3727,0;3.1034,-6.2591,0;2.1034,-6.2591,0;2.6033,-6.7591,0;7.3134,.9408,0;
Duplicates	CHEMBL5194672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194672.sdf