CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195280 (2537977)

Formula C₂₄H₁₈ClN₇O

MW 455.91

InChIKey QQXUEEWYLMXZLY-XRJCTRHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.43678

PSA 113.72

MR 130.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.52167

PM7_Total_Energy_ev -5054.26232

PM7_Electronic_Energy_ev -47986.10409

PM7_Dipole_Debye 2.59067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.103

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 394.79

PM7_COSMO_Volue_cubic_ang 513.5

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 9.103

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.280243856569709

OPENEYE_Name 4-amino-6-[(1~{S},2~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-4-methylene-pyrrolidin-1-yl]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(ncnc1N)N2CC(=C)CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl

Canonical_SMILES N#Cc1c(N)ncnc1N1CC(=C)C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl

InChI 1/C24H18ClN7O/c1-14-10-19(31(12-14)22-16(11-26)21(27)28-13-29-22)23-30-18-9-5-8-17(25)20(18)24(33)32(23)15-6-3-2-4-7-15/h2-9,13,19H,1,10,12H2,(H2,27,28,29)/f/h27H2

InChI_3D 1S/C24H18ClN7O/c1-14-10-19(31(12-14)22-16(11-26)21(27)28-13-29-22)23-30-18-9-5-8-17(25)20(18)24(33)32(23)15-6-3-2-4-7-15/h2-9,13,19H,1,10,12H2,(H2,27,28,29)/t19-/m0/s1

AuxInfo 1/1/N:21,2,3,4,5,7,8,9,6,22,1,23,10,19,14,11,15,13,24,12,17,16,20,18,33,25,31,27,26,28,30,29,32/E:(3,4)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;d19;s19;s19;s20s22;t1;d10s16;s10d17;s13d20;s14s18s20;s16s23s24;s17;d18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s31;s31;/rC:3.4038,4.4358,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;1.8917,1.839,0;2.9005,3.5716,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;3.3986,2.6986,0;1.9005,3.574,0;2.6038,-.4989,0;5.9416,3.196,0;3.4735,1.0079,0;7.3568,4.2254,0;5.9408,2.1945,0;4.99,3.5032,0;4.9888,1.8834,0;3.9071,5.2999,0;2.8966,1.828,0;1.3937,2.712,0;2.6012,1.5123,0;3.4748,.0023,0;4.3986,2.6963,0;1.405,4.4426,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;1.6383,1.408,0;7.8136,4.0223,0;7.3042,4.7226,0;6.0452,1.7055,0;6.4381,2.2467,0;5.1934,3.9599,0;4.5575,3.7541,0;5.1926,1.4268,0;.905,4.4452,0;1.6573,4.8743,0;

Duplicates CHEMBL5195280

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.sdf

Formula	C₂₄H₁₈ClN₇O
MW	455.91
InChIKey	QQXUEEWYLMXZLY-XRJCTRHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.43678
PSA	113.72
MR	130.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.52167
PM7_Total_Energy_ev	-5054.26232
PM7_Electronic_Energy_ev	-47986.10409
PM7_Dipole_Debye	2.59067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.103
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	394.79
PM7_COSMO_Volue_cubic_ang	513.5
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	9.103
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.280243856569709
OPENEYE_Name	4-amino-6-[(1~{S},2~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-4-methylene-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2CC(=C)CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl
Canonical_SMILES	N#Cc1c(N)ncnc1N1CC(=C)C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl
InChI	1/C24H18ClN7O/c1-14-10-19(31(12-14)22-16(11-26)21(27)28-13-29-22)23-30-18-9-5-8-17(25)20(18)24(33)32(23)15-6-3-2-4-7-15/h2-9,13,19H,1,10,12H2,(H2,27,28,29)/f/h27H2
InChI_3D	1S/C24H18ClN7O/c1-14-10-19(31(12-14)22-16(11-26)21(27)28-13-29-22)23-30-18-9-5-8-17(25)20(18)24(33)32(23)15-6-3-2-4-7-15/h2-9,13,19H,1,10,12H2,(H2,27,28,29)/t19-/m0/s1
AuxInfo	1/1/N:21,2,3,4,5,7,8,9,6,22,1,23,10,19,14,11,15,13,24,12,17,16,20,18,33,25,31,27,26,28,30,29,32/E:(3,4)(6,7)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;d19;s19;s19;s20s22;t1;d10s16;s10d17;s13d20;s14s18s20;s16s23s24;s17;d18;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s31;s31;/rC:3.4038,4.4358,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;1.8917,1.839,0;2.9005,3.5716,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;3.3986,2.6986,0;1.9005,3.574,0;2.6038,-.4989,0;5.9416,3.196,0;3.4735,1.0079,0;7.3568,4.2254,0;5.9408,2.1945,0;4.99,3.5032,0;4.9888,1.8834,0;3.9071,5.2999,0;2.8966,1.828,0;1.3937,2.712,0;2.6012,1.5123,0;3.4748,.0023,0;4.3986,2.6963,0;1.405,4.4426,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;1.6383,1.408,0;7.8136,4.0223,0;7.3042,4.7226,0;6.0452,1.7055,0;6.4381,2.2467,0;5.1934,3.9599,0;4.5575,3.7541,0;5.1926,1.4268,0;.905,4.4452,0;1.6573,4.8743,0;
Duplicates	CHEMBL5195280
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195280.sdf