CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102850_t1 (2960)

Formula C₂₁H₂₁N₆O₄

MW 421.43

InChIKey YLNLGHQMRMWPSK-YBAXPWHCNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.7988

PSA 164.18

MR 120.525

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.74081

PM7_Total_Energy_ev -5160.05398

PM7_Electronic_Energy_ev -43807.16455

PM7_Dipole_Debye 24.77512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.131

PM7_LUMO_Energy_ev 1.207

PM7_COSMO_Area_square_ang 404.5

PM7_COSMO_Volue_cubic_ang 500.68

PM7_Electron_Affinity_ev -1.207

PM7_Ionization_Energy_ev 5.131

PM7_Energy_Gap_ev 6.338

PM7_Global_Hardness_ev 3.169

PM7_Global_Softness_ev 0.3155569580309246

PM7_Chemical_Potential_ev -1.962

PM7_Electronigativity_ev 1.962

PM7_Back_Donation_Energy_ev -0.79225

PM7_Electrophilicity_ev 0.6073594193751972

OPENEYE_Name 4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-~{N}-methyl-2-nitro-anilino]methyl]benzoate

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

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)N(=O)=O)N(Cc1ccc(cc1)C(=O)O)C)N

InChI 1/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)/p-1/fC21H21N6O4/h22-23H2/q-1

InChI_3D 1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)

AuxInfo 1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,29,31,28,30/E:(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:27.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19s20;s13;d27;d17;d27;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;/rC:-1.7328,-.0036,0;-6.0689,.5119,0;-6.9409,-.988,0;-5.1999,.0067,0;-6.0719,-1.4932,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-2.3855,2.3732,0;-3.471,-3.0037,0;-4.3324,-1.501,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-1.7331,-3.764,0;-2.5991,-4.264,0;-7.7965,1.5146,0;-.8671,-4.2641,0;-8.667,.0172,0;-1.7328,.4964,0;-6.0681,1.0119,0;-7.375,-1.2361,0;-4.7668,.2567,0;-6.0749,-1.9932,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-2.971,-3.0052,0;-3.9709,-3.0021,0;-3.4725,-3.5037,0;-4.0811,-1.0688,0;-4.5838,-1.9333,0;-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 CHEMBL102850_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.sdf

Formula	C₂₁H₂₁N₆O₄
MW	421.43
InChIKey	YLNLGHQMRMWPSK-YBAXPWHCNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.7988
PSA	164.18
MR	120.525
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.74081
PM7_Total_Energy_ev	-5160.05398
PM7_Electronic_Energy_ev	-43807.16455
PM7_Dipole_Debye	24.77512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.131
PM7_LUMO_Energy_ev	1.207
PM7_COSMO_Area_square_ang	404.5
PM7_COSMO_Volue_cubic_ang	500.68
PM7_Electron_Affinity_ev	-1.207
PM7_Ionization_Energy_ev	5.131
PM7_Energy_Gap_ev	6.338
PM7_Global_Hardness_ev	3.169
PM7_Global_Softness_ev	0.3155569580309246
PM7_Chemical_Potential_ev	-1.962
PM7_Electronigativity_ev	1.962
PM7_Back_Donation_Energy_ev	-0.79225
PM7_Electrophilicity_ev	0.6073594193751972
OPENEYE_Name	4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-~{N}-methyl-2-nitro-anilino]methyl]benzoate
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)N(=O)=O)N(C)Cc3ccc(cc3)C(=O)[O-]
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)N(=O)=O)N(Cc1ccc(cc1)C(=O)O)C)N
InChI	1/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)/p-1/fC21H21N6O4/h22-23H2/q-1
InChI_3D	1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
AuxInfo	1/1/N:18,19,21,4,5,2,3,1,6,7,20,11,10,8,14,12,13,9,15,17,16,24,25,22,23,26,27,29,31,28,30/E:(4,5)(6,7)(28,29)(30,31)/F:m/E:m/CRV:27.5/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOO-HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;s11;s14s18;s14d16;d15s16;s15;s16;s12s19s20;s13;d27;d17;d27;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s24;s25;s25;/rC:-1.7328,-.0036,0;-6.0689,.5119,0;-6.9409,-.988,0;-5.1999,.0067,0;-6.0719,-1.4932,0;-2.6003,-.5011,0;-.8654,-1.5064,0;-.8653,-.5012,0;;-6.935,.012,0;-5.197,-.9984,0;-2.6004,-1.5063,0;-1.7329,-2.014,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-7.7995,.5146,0;-2.3855,2.3732,0;-3.471,-3.0037,0;-4.3324,-1.501,0;-1.5181,1.8757,0;.8674,1.5126,0;1.7348,0,0;.8674,-2.2476,0;3.2529,1.8757,0;-3.4679,-2.0037,0;-1.7331,-3.764,0;-2.5991,-4.264,0;-7.7965,1.5146,0;-.8671,-4.2641,0;-8.667,.0172,0;-1.7328,.4964,0;-6.0681,1.0119,0;-7.375,-1.2361,0;-4.7668,.2567,0;-6.0749,-1.9932,0;-3.033,-.2504,0;-.4317,-1.7551,0;-2.6343,1.9395,0;-2.1368,2.8069,0;-2.8193,2.622,0;-2.971,-3.0052,0;-3.9709,-3.0021,0;-3.4725,-3.5037,0;-4.0811,-1.0688,0;-4.5838,-1.9333,0;-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	CHEMBL102850_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102850_t1.sdf