CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194385 (2536995)

Formula C₃₀H₃₀N₁₀O

MW 546.63

InChIKey RWJBRBWAQGZYNM-RWNLXMDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 3

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 3.96

logP 5.44268

PSA 157.56

MR 162.487

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.94204

PM7_Total_Energy_ev -6244.77136

PM7_Electronic_Energy_ev -69264.72534

PM7_Dipole_Debye 4.94964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 492.33

PM7_COSMO_Volue_cubic_ang 665.57

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.606

PM7_Electronigativity_ev 4.606

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.6159353884093712

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

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

Canonical_SMILES CCCn1ncc(c1)c1cccc2c1c(=O)n(c(n2)[C@@H]1CC[C@@H](N1c1nc(N)nc(c1C#N)N)C)c1ccccc1

InChI 1/C30H30N10O/c1-3-14-38-17-19(16-34-38)21-10-7-11-23-25(21)29(41)40(20-8-5-4-6-9-20)28(35-23)24-13-12-18(2)39(24)27-22(15-31)26(32)36-30(33)37-27/h4-11,16-18,24H,3,12-14H2,1-2H3,(H4,32,33,36,37)/f/h32-33H2

InChI_3D 1S/C30H30N10O/c1-3-14-38-17-19(16-34-38)21-10-7-11-23-25(21)29(41)40(20-8-5-4-6-9-20)28(35-23)24-13-12-18(2)39(24)27-22(15-31)26(32)36-30(33)37-27/h4-11,16-18,24H,3,12-14H2,1-2H3,(H4,32,33,36,37)/t18-,24-/m0/s1

AuxInfo 1/1/N:28,27,29,2,3,4,5,8,9,6,7,24,23,30,1,10,11,26,14,17,13,12,16,25,15,19,18,22,21,20,31,39,40,32,35,34,33,36,38,37,41/E:(5,6)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;s23;s22s23;s24;s26;;s28;s29;t1;d10;s18d20;d19s20;s16d22;s11s30s32;s17s21s22;s18s25s26;s19;s20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;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;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-1.3985,-6.2165,0;-.8104,-5.4077,0;-.2223,-4.5989,0;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;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.9941,-6.5105,0;-1.8029,-5.9224,0;-1.6926,-6.6209,0;-1.2148,-5.1136,0;-.406,-5.7018,0;-.6267,-4.3049,0;.1821,-4.893,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5194385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.sdf

Formula	C₃₀H₃₀N₁₀O
MW	546.63
InChIKey	RWJBRBWAQGZYNM-RWNLXMDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	3
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	3.96
logP	5.44268
PSA	157.56
MR	162.487
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.94204
PM7_Total_Energy_ev	-6244.77136
PM7_Electronic_Energy_ev	-69264.72534
PM7_Dipole_Debye	4.94964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	492.33
PM7_COSMO_Volue_cubic_ang	665.57
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.606
PM7_Electronigativity_ev	4.606
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.6159353884093712
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-methyl-5-[4-oxo-3-phenyl-5-(1-propylpyrazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)N)N2C(CCC2C)c3nc4cccc(c4c(=O)n3c5ccccc5)c6cnn(c6)CCC
Canonical_SMILES	CCCn1ncc(c1)c1cccc2c1c(=O)n(c(n2)[C@@H]1CC[C@@H](N1c1nc(N)nc(c1C#N)N)C)c1ccccc1
InChI	1/C30H30N10O/c1-3-14-38-17-19(16-34-38)21-10-7-11-23-25(21)29(41)40(20-8-5-4-6-9-20)28(35-23)24-13-12-18(2)39(24)27-22(15-31)26(32)36-30(33)37-27/h4-11,16-18,24H,3,12-14H2,1-2H3,(H4,32,33,36,37)/f/h32-33H2
InChI_3D	1S/C30H30N10O/c1-3-14-38-17-19(16-34-38)21-10-7-11-23-25(21)29(41)40(20-8-5-4-6-9-20)28(35-23)24-13-12-18(2)39(24)27-22(15-31)26(32)36-30(33)37-27/h4-11,16-18,24H,3,12-14H2,1-2H3,(H4,32,33,36,37)/t18-,24-/m0/s1
AuxInfo	1/1/N:28,27,29,2,3,4,5,8,9,6,7,24,23,30,1,10,11,26,14,17,13,12,16,25,15,19,18,22,21,20,31,39,40,32,35,34,33,36,38,37,41/E:(5,6)(8,9)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s5;s3;d4;;;s1;s6;s10d11s13;d13;d7s15;d8s9;d12;s12;;s15;;;s23;s22s23;s24;s26;;s28;s29;t1;d10;s18d20;d19s20;s16d22;s11s30s32;s17s21s22;s18s25s26;s19;s20;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;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;6.3898,1.0748,0;4.9888,1.8834,0;6.5995,2.0542,0;7.3116,3.6528,0;-1.3985,-6.2165,0;-.8104,-5.4077,0;-.2223,-4.5989,0;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;6.8871,1.0222,0;6.3899,.5748,0;4.6939,2.2872,0;7.0749,1.8993,0;6.8548,3.8562,0;7.7683,3.4493,0;7.515,4.1095,0;-.9941,-6.5105,0;-1.8029,-5.9224,0;-1.6926,-6.6209,0;-1.2148,-5.1136,0;-.406,-5.7018,0;-.6267,-4.3049,0;.1821,-4.893,0;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5194385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194385.sdf