CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195118_t0 (2537790)

Formula C₂₅H₁₆ClN₇O₂

MW 481.9

InChIKey YDOJUQCJKMSCDO-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 6.95606

PSA 147.08

MR 135.205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.82821

PM7_Total_Energy_ev -5441.74987

PM7_Electronic_Energy_ev -48355.64432

PM7_Dipole_Debye 9.04161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.929

PM7_COSMO_Area_square_ang 461.43

PM7_COSMO_Volue_cubic_ang 552.77

PM7_Electron_Affinity_ev 1.929

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.024

PM7_Global_Hardness_ev 3.512

PM7_Global_Softness_ev 0.2847380410022779

PM7_Chemical_Potential_ev -5.441

PM7_Electronigativity_ev 5.441

PM7_Back_Donation_Energy_ev -0.878

PM7_Electrophilicity_ev 4.214760962414578

OPENEYE_Name 4-[[6-chloro-4-[4-[(~{E})-2-cyanovinyl]-2-methyl-6-nitro-anilino]quinazolin-2-yl]amino]benzonitrile

SMILES C(#N)c1ccc(cc1)Nc2nc3ccc(cc3c(n2)Nc4c(cc(cc4[N+](=O)[O-])C=CC#N)C)Cl

Canonical_SMILES N#C/C=C/c1cc(C)c(c(c1)[N](=O)O)Nc1nc(Nc2ccc(cc2)C#N)nc2c1cc(Cl)cc2

InChI 1/C25H16ClN7O2/c1-15-11-17(3-2-10-27)12-22(33(34)35)23(15)31-24-20-13-18(26)6-9-21(20)30-25(32-24)29-19-7-4-16(14-28)5-8-19/h2-9,11-13H,1H3,(H2,29,30,31,32)/f/h29,31H

InChI_3D 1S/C25H17ClN7O2/c1-15-11-17(3-2-10-27)12-22(33(34)35)23(15)31-24-20-13-18(26)6-9-21(20)30-25(32-24)29-19-7-4-16(14-28)5-8-19/h2-9,11-13H,1H3,(H,34,35)(H2,29,30,31,32)/b3-2+

AuxInfo 1/1/N:25,23,24,3,4,8,6,7,5,2,10,11,9,1,15,12,14,20,17,13,16,19,18,21,22,35,27,26,31,28,30,29,32,33,34/E:(4,5)(7,8)(34,35)/F:m/E:m/CRV:33.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OClHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;;s1s3d4;s9;d10s11;s10;s5d13;s6d7;d15;d11s18;s8d9;s13;;s2;s14w23;s15;t1;t2;s16d22;d21s22;s18s21;s17s22;s19;s32;d32;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;s25;s25;s30;s31;/rC:4.3381,5.5186,0;6.9247,-5.0171,0;3.4711,4.0208,0;5.2061,4.0213,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;0,1.0056,0;.8679,-.4977,0;4.3327,-3.5043,0;5.2047,-2.0042,0;4.3384,4.5186,0;1.7371,0,0;5.2017,-3.0094,0;3.4667,-3.0042,0;1.7358,1.0056,0;4.3391,2.5082,0;3.4697,-1.999,0;4.3387,-1.4939,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.061,-4.5133,0;6.0654,-3.5133,0;2.5999,-3.5028,0;4.3378,6.5186,0;7.7885,-5.521,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3418,-.4939,0;5.2093,.0035,0;3.4773,.0087,0;-.8653,-.5013,0;3.0384,4.2713,0;5.6387,4.2721,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;-.4337,1.2543,0;.8677,-.9977,0;4.3311,-4.0043,0;5.6392,-1.7568,0;5.6268,-4.7613,0;6.4996,-3.2652,0;2.3505,-3.0694,0;2.8492,-3.9362,0;2.1665,-3.7521,0;2.1707,-1.7489,0;4.7725,1.2583,0;

Duplicates CHEMBL5195118_t0;CHEMBL5195118_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.sdf

Formula	C₂₅H₁₆ClN₇O₂
MW	481.9
InChIKey	YDOJUQCJKMSCDO-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	6.95606
PSA	147.08
MR	135.205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.82821
PM7_Total_Energy_ev	-5441.74987
PM7_Electronic_Energy_ev	-48355.64432
PM7_Dipole_Debye	9.04161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.929
PM7_COSMO_Area_square_ang	461.43
PM7_COSMO_Volue_cubic_ang	552.77
PM7_Electron_Affinity_ev	1.929
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.024
PM7_Global_Hardness_ev	3.512
PM7_Global_Softness_ev	0.2847380410022779
PM7_Chemical_Potential_ev	-5.441
PM7_Electronigativity_ev	5.441
PM7_Back_Donation_Energy_ev	-0.878
PM7_Electrophilicity_ev	4.214760962414578
OPENEYE_Name	4-[[6-chloro-4-[4-[(~{E})-2-cyanovinyl]-2-methyl-6-nitro-anilino]quinazolin-2-yl]amino]benzonitrile
SMILES	C(#N)c1ccc(cc1)Nc2nc3ccc(cc3c(n2)Nc4c(cc(cc4[N+](=O)[O-])C=CC#N)C)Cl
Canonical_SMILES	N#C/C=C/c1cc(C)c(c(c1)[N](=O)O)Nc1nc(Nc2ccc(cc2)C#N)nc2c1cc(Cl)cc2
InChI	1/C25H16ClN7O2/c1-15-11-17(3-2-10-27)12-22(33(34)35)23(15)31-24-20-13-18(26)6-9-21(20)30-25(32-24)29-19-7-4-16(14-28)5-8-19/h2-9,11-13H,1H3,(H2,29,30,31,32)/f/h29,31H
InChI_3D	1S/C25H17ClN7O2/c1-15-11-17(3-2-10-27)12-22(33(34)35)23(15)31-24-20-13-18(26)6-9-21(20)30-25(32-24)29-19-7-4-16(14-28)5-8-19/h2-9,11-13H,1H3,(H,34,35)(H2,29,30,31,32)/b3-2+
AuxInfo	1/1/N:25,23,24,3,4,8,6,7,5,2,10,11,9,1,15,12,14,20,17,13,16,19,18,21,22,35,27,26,31,28,30,29,32,33,34/E:(4,5)(7,8)(34,35)/F:m/E:m/CRV:33.5/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OClHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;;;s1s3d4;s9;d10s11;s10;s5d13;s6d7;d15;d11s18;s8d9;s13;;s2;s14w23;s15;t1;t2;s16d22;d21s22;s18s21;s17s22;s19;s32;d32;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;s25;s25;s25;s30;s31;/rC:4.3381,5.5186,0;6.9247,-5.0171,0;3.4711,4.0208,0;5.2061,4.0213,0;.8679,1.5135,0;3.4714,3.0156,0;5.2064,3.0161,0;0,1.0056,0;.8679,-.4977,0;4.3327,-3.5043,0;5.2047,-2.0042,0;4.3384,4.5186,0;1.7371,0,0;5.2017,-3.0094,0;3.4667,-3.0042,0;1.7358,1.0056,0;4.3391,2.5082,0;3.4697,-1.999,0;4.3387,-1.4939,0;;2.6038,-.4989,0;3.4735,1.0079,0;6.061,-4.5133,0;6.0654,-3.5133,0;2.5999,-3.5028,0;4.3378,6.5186,0;7.7885,-5.521,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3418,-.4939,0;5.2093,.0035,0;3.4773,.0087,0;-.8653,-.5013,0;3.0384,4.2713,0;5.6387,4.2721,0;.8679,2.0135,0;3.0377,2.7667,0;5.6402,2.7676,0;-.4337,1.2543,0;.8677,-.9977,0;4.3311,-4.0043,0;5.6392,-1.7568,0;5.6268,-4.7613,0;6.4996,-3.2652,0;2.3505,-3.0694,0;2.8492,-3.9362,0;2.1665,-3.7521,0;2.1707,-1.7489,0;4.7725,1.2583,0;
Duplicates	CHEMBL5195118_t0;CHEMBL5195118_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195118_t0.sdf