CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103971_t0 (4091)

Formula C₂₅H₂₉N₇O₃

MW 475.55

InChIKey WILIJFNSVIDRNY-ONCAEJJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 4.983

PSA 152.31

MR 142.199

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.37437

PM7_Total_Energy_ev -5647.95134

PM7_Electronic_Energy_ev -54750.07715

PM7_Dipole_Debye 7.25952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 447.32

PM7_COSMO_Volue_cubic_ang 585.05

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.6605

PM7_Electronigativity_ev 4.6605

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.7324519121902124

OPENEYE_Name 5-[4-[[4-(4,4-dimethyl-5~{H}-oxazol-2-yl)phenyl]methyl-methyl-amino]-3-nitro-phenyl]-6-ethyl-pyrimidine-2,4-diamine

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])N(C)Cc3ccc(cc3)C4=NC(CO4)(C)C

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)N(Cc1ccc(cc1)C1=NC(CO1)(C)C)C)N

InChI 1/C25H29N7O3/c1-5-18-21(22(26)29-24(27)28-18)17-10-11-19(20(12-17)32(33)34)31(4)13-15-6-8-16(9-7-15)23-30-25(2,3)14-35-23/h6-12H,5,13-14H2,1-4H3,(H4,26,27,28,29)/f/h26-27H2

InChI_3D 1S/C25H30N7O3/c1-5-18-21(22(26)29-24(27)28-18)17-10-11-19(20(12-17)32(33)34)31(4)13-15-6-8-16(9-7-15)23-30-25(2,3)14-35-23/h6-12H,5,13-14H2,1-4H3,(H,33,34)(H4,26,27,28,29)

AuxInfo 1/1/N:22,20,21,23,25,4,5,2,3,1,6,7,24,18,11,10,8,14,12,13,9,15,17,16,19,29,30,26,27,28,31,32,33,34,35/E:(2,3)(6,7)(8,9)(33,34)/F:m/E:m/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s18;s19;s19;;;s11;s14s22;s14d16;d15s16;d17s19;s15;s16;s12s23s24;s13;s32;d32;s17s18;s1;s2;s3;s4;s5;s6;s7;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;/rC:-.8654,-1.5012,0;-2.5758,-5.5189,0;-4.3108,-5.5289,0;-2.5816,-4.5137,0;-4.3166,-4.5237,0;-1.7286,-2.0062,0;-1.7373,-.0011,0;-.8653,-.5012,0;;-3.4404,-6.0214,0;-3.4521,-4.011,0;-2.6005,-1.5061,0;-2.6093,-.501,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4347,-7.0214,0;-2.9273,-8.5595,0;-3.9273,-8.5666,0;-4.9043,-8.7797,0;-3.7336,-10.3058,0;-2.3855,2.3732,0;-4.3325,-1.5161,0;-3.4579,-3.0111,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;-4.241,-7.6156,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4636,-2.0111,0;-4.1273,.3697,0;-4.9919,-.1327,0;-4.1302,1.3697,0;-2.6192,-7.6079,0;-.4317,-1.75,0;-2.1417,-5.767,0;-4.742,-5.7821,0;-2.1493,-4.2625,0;-4.7518,-4.2775,0;-1.7264,-2.5062,0;-1.7372,.4989,0;-2.9771,-9.057,0;-2.4379,-8.6619,0;-5.0109,-8.2912,0;-4.7978,-9.2682,0;-5.3929,-8.8863,0;-4.2305,-10.3612,0;-3.2366,-10.2505,0;-3.6782,-10.8028,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-4.58,-1.9505,0;-4.0851,-1.0816,0;-4.767,-1.2686,0;-2.9579,-3.0082,0;-3.9578,-3.0139,0;-1.2693,2.3095,0;-1.7668,1.442,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates CHEMBL103971_t0;CHEMBL103971_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.sdf

Formula	C₂₅H₂₉N₇O₃
MW	475.55
InChIKey	WILIJFNSVIDRNY-ONCAEJJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	4.983
PSA	152.31
MR	142.199
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.37437
PM7_Total_Energy_ev	-5647.95134
PM7_Electronic_Energy_ev	-54750.07715
PM7_Dipole_Debye	7.25952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	447.32
PM7_COSMO_Volue_cubic_ang	585.05
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.6605
PM7_Electronigativity_ev	4.6605
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.7324519121902124
OPENEYE_Name	5-[4-[[4-(4,4-dimethyl-5~{H}-oxazol-2-yl)phenyl]methyl-methyl-amino]-3-nitro-phenyl]-6-ethyl-pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])N(C)Cc3ccc(cc3)C4=NC(CO4)(C)C
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)N(Cc1ccc(cc1)C1=NC(CO1)(C)C)C)N
InChI	1/C25H29N7O3/c1-5-18-21(22(26)29-24(27)28-18)17-10-11-19(20(12-17)32(33)34)31(4)13-15-6-8-16(9-7-15)23-30-25(2,3)14-35-23/h6-12H,5,13-14H2,1-4H3,(H4,26,27,28,29)/f/h26-27H2
InChI_3D	1S/C25H30N7O3/c1-5-18-21(22(26)29-24(27)28-18)17-10-11-19(20(12-17)32(33)34)31(4)13-15-6-8-16(9-7-15)23-30-25(2,3)14-35-23/h6-12H,5,13-14H2,1-4H3,(H,33,34)(H4,26,27,28,29)
AuxInfo	1/1/N:22,20,21,23,25,4,5,2,3,1,6,7,24,18,11,10,8,14,12,13,9,15,17,16,19,29,30,26,27,28,31,32,33,34,35/E:(2,3)(6,7)(8,9)(33,34)/F:m/E:m/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;s18;s19;s19;;;s11;s14s22;s14d16;d15s16;d17s19;s15;s16;s12s23s24;s13;s32;d32;s17s18;s1;s2;s3;s4;s5;s6;s7;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;s29;s30;s30;/rC:-.8654,-1.5012,0;-2.5758,-5.5189,0;-4.3108,-5.5289,0;-2.5816,-4.5137,0;-4.3166,-4.5237,0;-1.7286,-2.0062,0;-1.7373,-.0011,0;-.8653,-.5012,0;;-3.4404,-6.0214,0;-3.4521,-4.011,0;-2.6005,-1.5061,0;-2.6093,-.501,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4347,-7.0214,0;-2.9273,-8.5595,0;-3.9273,-8.5666,0;-4.9043,-8.7797,0;-3.7336,-10.3058,0;-2.3855,2.3732,0;-4.3325,-1.5161,0;-3.4579,-3.0111,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;-4.241,-7.6156,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4636,-2.0111,0;-4.1273,.3697,0;-4.9919,-.1327,0;-4.1302,1.3697,0;-2.6192,-7.6079,0;-.4317,-1.75,0;-2.1417,-5.767,0;-4.742,-5.7821,0;-2.1493,-4.2625,0;-4.7518,-4.2775,0;-1.7264,-2.5062,0;-1.7372,.4989,0;-2.9771,-9.057,0;-2.4379,-8.6619,0;-5.0109,-8.2912,0;-4.7978,-9.2682,0;-5.3929,-8.8863,0;-4.2305,-10.3612,0;-3.2366,-10.2505,0;-3.6782,-10.8028,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-4.58,-1.9505,0;-4.0851,-1.0816,0;-4.767,-1.2686,0;-2.9579,-3.0082,0;-3.9578,-3.0139,0;-1.2693,2.3095,0;-1.7668,1.442,0;1.3004,-2.4976,0;.4344,-2.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	CHEMBL103971_t0;CHEMBL103971_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103971_t0.sdf