CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194230 (2536823)

Formula C₃₂H₂₆N₈O

MW 538.61

InChIKey FRDNYDZZWFCDCO-YPQJNZPONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 5.56898

PSA 139.74

MR 162.812

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.58453

PM7_Total_Energy_ev -6063.82186

PM7_Electronic_Energy_ev -64002.72608

PM7_Dipole_Debye 3.85573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 507.71

PM7_COSMO_Volue_cubic_ang 632.69

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.971869906352822

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

SMILES C(#Cc1cccc2c1c(=O)n(c(n2)C3CCC(N3c4c(c(nc(n4)N)N)C#N)C)c5ccccc5)c6ccccc6

Canonical_SMILES N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)C#Cc1ccccc1)N

InChI 1/C32H26N8O/c1-20-15-18-26(39(20)29-24(19-33)28(34)37-32(35)38-29)30-36-25-14-8-11-22(17-16-21-9-4-2-5-10-21)27(25)31(41)40(30)23-12-6-3-7-13-23/h2-14,20,26H,15,18H2,1H3,(H4,34,35,37,38)/f/h34-35H2

InChI_3D 1S/C32H26N8O/c1-20-15-18-26(39(20)29-24(19-33)28(34)37-32(35)38-29)30-36-25-14-8-11-22(17-16-21-9-4-2-5-10-21)27(25)31(41)40(30)23-12-6-3-7-13-23/h2-14,20,26H,15,18H2,1H3,(H4,34,35,37,38)/t20-,26-/m0/s1

AuxInfo 1/1/N:32,4,5,6,7,8,9,10,11,12,13,15,16,14,29,1,2,28,3,31,17,18,22,19,21,30,20,24,23,27,26,25,33,39,40,36,35,34,38,37,41/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s4;d5;s5;;s6;d7;d10;s10;s8;d9;s1d11s12;s2s13;s3;d18;d14s20;d15s16;d19;s19;;s20;;;s28;s27s28;s29;s31;t3;s23d25;d24s25;s21d27;s22s26s27;s23s30s31;s24;s25;d26;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s31;s32;s32;s32;s39;s39;s40;s40;/rC:.8673,-2.4977,0;.8676,-1.4977,0;3.815,4.1089,0;.8663,-5.5081,0;6.7313,-1.8781,0;-.0011,-5.0103,0;1.7339,-5.0109,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;-.0007,-4.0051,0;1.7343,-4.0057,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.8669,-3.4977,0;.8679,-.4977,0;4.6217,4.6999,0;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;3.0084,3.5179,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.8661,-6.0081,0;7.1643,-2.1282,0;-.4338,-5.2608,0;2.1665,-5.2616,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4344,-3.7563,0;2.1681,-3.7571,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;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;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;

Duplicates CHEMBL5194230

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.sdf

Formula	C₃₂H₂₆N₈O
MW	538.61
InChIKey	FRDNYDZZWFCDCO-YPQJNZPONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	5.56898
PSA	139.74
MR	162.812
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.58453
PM7_Total_Energy_ev	-6063.82186
PM7_Electronic_Energy_ev	-64002.72608
PM7_Dipole_Debye	3.85573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	507.71
PM7_COSMO_Volue_cubic_ang	632.69
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.971869906352822
OPENEYE_Name	2,4-diamino-6-[(2~{S},5~{S})-2-methyl-5-[4-oxo-3-phenyl-5-(2-phenylethynyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#Cc1cccc2c1c(=O)n(c(n2)C3CCC(N3c4c(c(nc(n4)N)N)C#N)C)c5ccccc5)c6ccccc6
Canonical_SMILES	N#Cc1c(N)nc(nc1N1[C@@H](C)CC[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)C#Cc1ccccc1)N
InChI	1/C32H26N8O/c1-20-15-18-26(39(20)29-24(19-33)28(34)37-32(35)38-29)30-36-25-14-8-11-22(17-16-21-9-4-2-5-10-21)27(25)31(41)40(30)23-12-6-3-7-13-23/h2-14,20,26H,15,18H2,1H3,(H4,34,35,37,38)/f/h34-35H2
InChI_3D	1S/C32H26N8O/c1-20-15-18-26(39(20)29-24(19-33)28(34)37-32(35)38-29)30-36-25-14-8-11-22(17-16-21-9-4-2-5-10-21)27(25)31(41)40(30)23-12-6-3-7-13-23/h2-14,20,26H,15,18H2,1H3,(H4,34,35,37,38)/t20-,26-/m0/s1
AuxInfo	1/1/N:32,4,5,6,7,8,9,10,11,12,13,15,16,14,29,1,2,28,3,31,17,18,22,19,21,30,20,24,23,27,26,25,33,39,40,36,35,34,38,37,41/E:(4,5)(6,7)(9,10)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;s4;d5;s5;;s6;d7;d10;s10;s8;d9;s1d11s12;s2s13;s3;d18;d14s20;d15s16;d19;s19;;s20;;;s28;s27s28;s29;s31;t3;s23d25;d24s25;s21d27;s22s26s27;s23s30s31;s24;s25;d26;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s29;s29;s30;s31;s32;s32;s32;s39;s39;s40;s40;/rC:.8673,-2.4977,0;.8676,-1.4977,0;3.815,4.1089,0;.8663,-5.5081,0;6.7313,-1.8781,0;-.0011,-5.0103,0;1.7339,-5.0109,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;-.0007,-4.0051,0;1.7343,-4.0057,0;;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;.8669,-3.4977,0;.8679,-.4977,0;4.6217,4.6999,0;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;3.0084,3.5179,0;6.3554,4.8863,0;5.3189,6.2884,0;2.6012,1.5123,0;3.4748,.0023,0;5.7293,2.556,0;3.599,6.096,0;7.0434,6.4789,0;2.6037,-1.4989,0;.8661,-6.0081,0;7.1643,-2.1282,0;-.4338,-5.2608,0;2.1665,-5.2616,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;-.4344,-3.7563,0;2.1681,-3.7571,0;-.4326,-.2506,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;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;3.544,6.593,0;3.196,5.7999,0;7.5018,6.2793,0;6.9871,6.9757,0;
Duplicates	CHEMBL5194230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194230.sdf