CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196397 (2539187)

Formula C₃₀H₂₈N₁₀O

MW 544.62

InChIKey XZVKDHHOXXODDF-RWNLXMDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.63

logP 5.36758

PSA 157.56

MR 160.373

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.56155

PM7_Total_Energy_ev -6216.43811

PM7_Electronic_Energy_ev -68607.52991

PM7_Dipole_Debye 5.14343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 478.44

PM7_COSMO_Volue_cubic_ang 658.55

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 2.647023862512364

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

SMILES C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cnn(c6)C7CC7

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cnn(c1)C1CC1)N

InChI 1/C30H28N10O/c1-17-10-13-24(39(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-9-5-8-21(18-15-34-38(16-18)19-11-12-19)25(23)29(41)40(28)20-6-3-2-4-7-20/h2-9,15-17,19,24H,10-13H2,1H3,(H4,32,33,36,37)/f/h32-33H2

InChI_3D 1S/C30H28N10O/c1-17-10-13-24(39(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-9-5-8-21(18-15-34-38(16-18)19-11-12-19)25(23)29(41)40(28)20-6-3-2-4-7-20/h2-9,15-17,19,24H,10-13H2,1H3,(H4,32,33,36,37)/t17-,24-/m0/s1

AuxInfo 1/1/N:30,2,3,4,5,8,9,6,7,26,24,25,23,1,10,11,29,14,28,17,13,12,16,27,15,19,18,22,21,20,31,39,40,32,35,34,33,36,38,37,41/E:(3,4)(6,7)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;;s24;s23;s22s23;s24s25;s26;s29;t1;d10;s18d20;d19s20;s16d22;s11s28s32;s17s21s22;s18s27s29;s19;s20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s39;s39;s40;s40;/rC:3.815,4.1089,0;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;1.6753,-2.8368,0;.0577,-2.8372,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;-1.1229,-4.16,0;-1.0539,-5.1576,0;6.3898,1.0748,0;4.9888,1.8834,0;-.2223,-4.5989,0;6.5995,2.0542,0;7.3116,3.6528,0;3.0084,3.5179,0;1.3704,-3.7896,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;.3658,-3.7902,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1506,-2.6816,0;-.4178,-2.6826,0;5.4979,.4801,0;4.9183,.8151,0;-1.6201,-4.1075,0;-.9851,-3.6794,0;-.8512,-5.6147,0;-1.5392,-5.278,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;.1246,-4.959,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5196397

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.sdf

Formula	C₃₀H₂₈N₁₀O
MW	544.62
InChIKey	XZVKDHHOXXODDF-RWNLXMDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.63
logP	5.36758
PSA	157.56
MR	160.373
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.56155
PM7_Total_Energy_ev	-6216.43811
PM7_Electronic_Energy_ev	-68607.52991
PM7_Dipole_Debye	5.14343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	478.44
PM7_COSMO_Volue_cubic_ang	658.55
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	2.647023862512364
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-[5-(1-cyclopropylpyrazol-4-yl)-4-oxo-3-phenyl-quinazolin-2-yl]-5-methyl-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cnn(c6)C7CC7
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)c1cnn(c1)C1CC1)N
InChI	1/C30H28N10O/c1-17-10-13-24(39(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-9-5-8-21(18-15-34-38(16-18)19-11-12-19)25(23)29(41)40(28)20-6-3-2-4-7-20/h2-9,15-17,19,24H,10-13H2,1H3,(H4,32,33,36,37)/f/h32-33H2
InChI_3D	1S/C30H28N10O/c1-17-10-13-24(39(17)27-22(14-31)26(32)36-30(33)37-27)28-35-23-9-5-8-21(18-15-34-38(16-18)19-11-12-19)25(23)29(41)40(28)20-6-3-2-4-7-20/h2-9,15-17,19,24H,10-13H2,1H3,(H4,32,33,36,37)/t17-,24-/m0/s1
AuxInfo	1/1/N:30,2,3,4,5,8,9,6,7,26,24,25,23,1,10,11,29,14,28,17,13,12,16,27,15,19,18,22,21,20,31,39,40,32,35,34,33,36,38,37,41/E:(3,4)(6,7)(11,12)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;;s24;s23;s22s23;s24s25;s26;s29;t1;d10;s18d20;d19s20;s16d22;s11s28s32;s17s21s22;s18s27s29;s19;s20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s30;s30;s39;s39;s40;s40;/rC:3.815,4.1089,0;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;1.6753,-2.8368,0;.0577,-2.8372,0;4.6217,4.6999,0;.8679,-.4977,0;.8673,-2.2477,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.5421,4.296,0;4.5147,5.6941,0;6.2393,5.8845,0;2.6038,-.4989,0;3.4735,1.0079,0;5.3939,.9692,0;-1.1229,-4.16,0;-1.0539,-5.1576,0;6.3898,1.0748,0;4.9888,1.8834,0;-.2223,-4.5989,0;6.5995,2.0542,0;7.3116,3.6528,0;3.0084,3.5179,0;1.3704,-3.7896,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;.3658,-3.7902,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;2.1506,-2.6816,0;-.4178,-2.6826,0;5.4979,.4801,0;4.9183,.8151,0;-1.6201,-4.1075,0;-.9851,-3.6794,0;-.8512,-5.6147,0;-1.5392,-5.278,0;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;.1246,-4.959,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5196397
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196397.sdf