CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103086_s0_t0 (3183)

Formula C₂₅H₂₇N₇O₇

MW 537.53

InChIKey SAJSMJSGTQPZFL-VZFGTPSBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.69

logP 4.4794

PSA 243.21

MR 142.852

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.28139

PM7_Total_Energy_ev -6804.05414

PM7_Electronic_Energy_ev -59172.9804

PM7_Dipole_Debye 4.89854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 533.09

PM7_COSMO_Volue_cubic_ang 613.94

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 3.166893331630046

OPENEYE_Name (2~{R})-2-[[4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoyl]amino]pentanedioic acid

SMILES c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)NC(C(=O)O)CCC(=O)O

Canonical_SMILES CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)N

InChI 1/C25H27N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,30,31)/f/h29,33,36H,26-27H2

InChI_3D 1S/C25H28N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H,38,39)(H4,26,27,30,31)/t18-/m1/s1

AuxInfo 1/1/N:20,22,4,5,2,3,1,6,24,23,7,21,11,10,8,14,12,25,13,18,9,15,17,19,16,28,29,30,31,26,27,32,35,38,34,36,39,33,37/E:(3,4)(5,6)(33,34)(36,37)(38,39)/F:20,22,4,5,2,3,1,6,24,23,7,21,11,10,8,14,12,25,13,18,9,15,17,19,16,28,29,30,31,26,27,32,38,35,34,39,36,33,37/E:(3,4)(5,6)(38,39)/CRV:32.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s20;s18;s23;s19s24;s14d16;d15s16;s15;s16;s12s21;s17s25;s13;s32;d17;d18;d19;d32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s29;s29;s30;s31;s38;s39;/rC:-1.5144,-1.8771,0;-4.9598,-5.9048,0;-3.2248,-5.8948,0;-4.9656,-4.8996,0;-3.2306,-4.8896,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.0894,-6.3973,0;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.0837,-7.3973,0;-4.1974,-10.898,0;-2.209,-8.8865,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;-4.2032,-9.898,0;-4.209,-8.898,0;-3.209,-8.8923,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-3.2148,-7.8923,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.9468,-7.9023,0;-3.3285,-11.393,0;-1.714,-8.0176,0;-4.1286,.6207,0;-5.0605,-11.403,0;-1.704,-9.7496,0;-1.0807,-2.1259,0;-5.391,-6.158,0;-2.7907,-6.1429,0;-5.4008,-4.6534,0;-2.7983,-4.6384,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;-3.7032,-9.8951,0;-4.7032,-9.9009,0;-4.2118,-8.398,0;-4.7089,-8.9009,0;-3.2061,-9.3922,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5471,-2.1395,0;-2.7832,-7.6398,0;-5.0576,-11.903,0;-1.204,-9.7467,0;

Duplicates CHEMBL103086_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.sdf

Formula	C₂₅H₂₇N₇O₇
MW	537.53
InChIKey	SAJSMJSGTQPZFL-VZFGTPSBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.69
logP	4.4794
PSA	243.21
MR	142.852
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.28139
PM7_Total_Energy_ev	-6804.05414
PM7_Electronic_Energy_ev	-59172.9804
PM7_Dipole_Debye	4.89854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	533.09
PM7_COSMO_Volue_cubic_ang	613.94
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	3.166893331630046
OPENEYE_Name	(2~{R})-2-[[4-[[4-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-nitro-anilino]methyl]benzoyl]amino]pentanedioic acid
SMILES	c1cc(c(cc1c2c(nc(nc2N)N)CC)[N+](=O)[O-])NCc3ccc(cc3)C(=O)NC(C(=O)O)CCC(=O)O
Canonical_SMILES	CCc1nc(N)nc(c1c1ccc(c(c1)[N](=O)O)NCc1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O)N
InChI	1/C25H27N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,30,31)/f/h29,33,36H,26-27H2
InChI_3D	1S/C25H28N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H,38,39)(H4,26,27,30,31)/t18-/m1/s1
AuxInfo	1/1/N:20,22,4,5,2,3,1,6,24,23,7,21,11,10,8,14,12,25,13,18,9,15,17,19,16,28,29,30,31,26,27,32,35,38,34,36,39,33,37/E:(3,4)(5,6)(33,34)(36,37)(38,39)/F:20,22,4,5,2,3,1,6,24,23,7,21,11,10,8,14,12,25,13,18,9,15,17,19,16,28,29,30,31,26,27,32,38,35,34,39,36,33,37/E:(3,4)(5,6)(38,39)/CRV:32.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s8;s2d3;s4d5;s6;s7d12;d9;s9;;s10;;;;s11;s14s20;s18;s23;s19s24;s14d16;d15s16;s15;s16;s12s21;s17s25;s13;s32;d17;d18;d19;d32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;s28;s29;s29;s30;s31;s38;s39;/rC:-1.5144,-1.8771,0;-4.9598,-5.9048,0;-3.2248,-5.8948,0;-4.9656,-4.8996,0;-3.2306,-4.8896,0;-2.3776,-2.3821,0;-2.3863,-.377,0;-1.5143,-.8771,0;;-4.0894,-6.3973,0;-4.1011,-4.3869,0;-3.2495,-1.882,0;-3.2583,-.8769,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-4.0837,-7.3973,0;-4.1974,-10.898,0;-2.209,-8.8865,0;-1.7349,2.0001,0;-4.1069,-3.387,0;-.8675,1.5026,0;-4.2032,-9.898,0;-4.209,-8.898,0;-3.209,-8.8923,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;3.2529,1.8757,0;-4.1126,-2.387,0;-3.2148,-7.8923,0;-4.1257,-.3793,0;-4.9903,-.8818,0;-4.9468,-7.9023,0;-3.3285,-11.393,0;-1.714,-8.0176,0;-4.1286,.6207,0;-5.0605,-11.403,0;-1.704,-9.7496,0;-1.0807,-2.1259,0;-5.391,-6.158,0;-2.7907,-6.1429,0;-5.4008,-4.6534,0;-2.7983,-4.6384,0;-2.3754,-2.8821,0;-2.3862,.123,0;-1.9837,1.5664,0;-1.4862,2.4338,0;-2.1687,2.2488,0;-4.6068,-3.3898,0;-3.6069,-3.3841,0;-.6187,1.9363,0;-1.1162,1.0689,0;-3.7032,-9.8951,0;-4.7032,-9.9009,0;-4.2118,-8.398,0;-4.7089,-8.9009,0;-3.2061,-9.3922,0;1.3004,-1.7476,0;.4344,-1.7476,0;3.2543,2.3757,0;3.6852,1.6245,0;-4.5471,-2.1395,0;-2.7832,-7.6398,0;-5.0576,-11.903,0;-1.204,-9.7467,0;
Duplicates	CHEMBL103086_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103086_s0_t0.sdf