CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190287_p0_t1 (2532482)

Formula C₂₃H₂₆N₇O₄

MW 464.5

InChIKey BINIEWSWHVUXRG-BDEDJAFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 2.1186

PSA 143.61

MR 128.676

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.90099

PM7_Total_Energy_ev -5650.73016

PM7_Electronic_Energy_ev -47522.78177

PM7_Dipole_Debye 7.90967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.605

PM7_LUMO_Energy_ev -3.818

PM7_COSMO_Area_square_ang 474.5

PM7_COSMO_Volue_cubic_ang 542.29

PM7_Electron_Affinity_ev 3.818

PM7_Ionization_Energy_ev 11.605

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 7.636732021317581

OPENEYE_Name ~{N}-[1-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]piperidin-1-ium-4-yl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide

SMILES c1cc(ccc1CCC(=O)N=O)C[NH+]2CCC(CC2)NC(=O)c3cnc([nH]c3=O)n4cccn4

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1

InChI 1/C23H25N7O4/c31-20(28-34)7-6-16-2-4-17(5-3-16)15-29-12-8-18(9-13-29)26-21(32)19-14-24-23(27-22(19)33)30-11-1-10-25-30/h1-5,10-11,14,18H,6-9,12-13,15H2,(H,26,32)(H,24,27,33)/p+1/fC23H26N7O4/h26-27,29H/q+1

InChI_3D 1S/C23H25N7O4/c31-20(28-34)7-6-16-2-4-17(5-3-16)15-29-12-8-18(9-13-29)26-21(32)19-14-24-23(27-22(19)33)30-11-1-10-25-30/h1-5,10-11,14,18H,6-9,12-13,15H2,(H,26,32)(H,24,27,33)/p+1

AuxInfo 1/1/N:5,1,2,3,4,21,23,16,17,6,7,18,19,10,22,8,9,20,11,15,14,12,13,25,24,29,28,26,30,27,33,32,31,34/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;d10;s11;;s11;;;;s16;s17;s16s17;s8;s9;s15s21;d6;s10d13;s15;s7s13s24;s12s13;s14s20;s18s19s22;d12;d14;d15;d26;s1;s2;s3;s4;s5;s6;s7;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;/rC:-6.3276,-7.1454,0;-7.1928,-5.6415,0;-5.4563,-6.6442,0;-6.3215,-5.1403,0;3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;-7.1914,-6.6415,0;-5.4488,-5.639,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-9.7918,-8.1375,0;-3.3636,-2.5495,0;-1.7329,-3.1422,0;-3.707,-3.4942,0;-2.0763,-4.0869,0;-2.3783,-2.3783,0;-8.0582,-7.1402,0;-4.582,-5.1404,0;-8.925,-7.6388,0;3.5192,1.0923,0;1.7348,0,0;-10.6571,-7.6362,0;2.6023,1.5026,0;.8674,1.5126,0;-.864,-1.5012,0;-3.0651,-4.2677,0;-.8675,1.5026,0;-1.732,-.0024,0;-9.7934,-9.1375,0;-11.5239,-8.1348,0;-6.3291,-7.6454,0;-7.6258,-5.3915,0;-5.0244,-6.8961,0;-6.3222,-4.6403,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3402,2.8338,0;.8674,-.9976,0;-3.3628,-2.0495,0;-3.8559,-2.4624,0;-1.2996,-3.3916,0;-1.4124,-2.7584,0;-4.1396,-3.2435,0;-4.0297,-3.8761,0;-2.0742,-4.5869,0;-1.5837,-4.1726,0;-2.549,-1.9084,0;-8.3075,-6.7068,0;-7.8089,-7.5736,0;-4.3327,-5.5738,0;-4.8313,-4.707,0;-8.6757,-8.0722,0;-9.1743,-7.2054,0;.8674,2.0126,0;-.4306,-1.7506,0;-2.893,-4.7372,0;

Duplicates CHEMBL5190287_p0_t1;CHEMBL5190287_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.sdf

Formula	C₂₃H₂₆N₇O₄
MW	464.5
InChIKey	BINIEWSWHVUXRG-BDEDJAFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	2.1186
PSA	143.61
MR	128.676
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.90099
PM7_Total_Energy_ev	-5650.73016
PM7_Electronic_Energy_ev	-47522.78177
PM7_Dipole_Debye	7.90967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.605
PM7_LUMO_Energy_ev	-3.818
PM7_COSMO_Area_square_ang	474.5
PM7_COSMO_Volue_cubic_ang	542.29
PM7_Electron_Affinity_ev	3.818
PM7_Ionization_Energy_ev	11.605
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	7.636732021317581
OPENEYE_Name	~{N}-[1-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]piperidin-1-ium-4-yl]-6-oxo-2-pyrazol-1-yl-1~{H}-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1CCC(=O)N=O)C[NH+]2CCC(CC2)NC(=O)c3cnc([nH]c3=O)n4cccn4
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)C[N@@H+]1CC[C@@H](CC1)NC(=O)c1cnc([nH]c1=O)n1cccn1
InChI	1/C23H25N7O4/c31-20(28-34)7-6-16-2-4-17(5-3-16)15-29-12-8-18(9-13-29)26-21(32)19-14-24-23(27-22(19)33)30-11-1-10-25-30/h1-5,10-11,14,18H,6-9,12-13,15H2,(H,26,32)(H,24,27,33)/p+1/fC23H26N7O4/h26-27,29H/q+1
InChI_3D	1S/C23H25N7O4/c31-20(28-34)7-6-16-2-4-17(5-3-16)15-29-12-8-18(9-13-29)26-21(32)19-14-24-23(27-22(19)33)30-11-1-10-25-30/h1-5,10-11,14,18H,6-9,12-13,15H2,(H,26,32)(H,24,27,33)/p+1
AuxInfo	1/1/N:5,1,2,3,4,21,23,16,17,6,7,18,19,10,22,8,9,20,11,15,14,12,13,25,24,29,28,26,30,27,33,32,31,34/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;d5;s1d2;s3d4;;d10;s11;;s11;;;;s16;s17;s16s17;s8;s9;s15s21;d6;s10d13;s15;s7s13s24;s12s13;s14s20;s18s19s22;d12;d14;d15;d26;s1;s2;s3;s4;s5;s6;s7;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s28;s29;s30;/rC:-6.3276,-7.1454,0;-7.1928,-5.6415,0;-5.4563,-6.6442,0;-6.3215,-5.1403,0;3.6908,2.705,0;4.1872,1.837,0;2.7108,2.4983,0;-7.1914,-6.6415,0;-5.4488,-5.639,0;.8674,-.4976,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;-9.7918,-8.1375,0;-3.3636,-2.5495,0;-1.7329,-3.1422,0;-3.707,-3.4942,0;-2.0763,-4.0869,0;-2.3783,-2.3783,0;-8.0582,-7.1402,0;-4.582,-5.1404,0;-8.925,-7.6388,0;3.5192,1.0923,0;1.7348,0,0;-10.6571,-7.6362,0;2.6023,1.5026,0;.8674,1.5126,0;-.864,-1.5012,0;-3.0651,-4.2677,0;-.8675,1.5026,0;-1.732,-.0024,0;-9.7934,-9.1375,0;-11.5239,-8.1348,0;-6.3291,-7.6454,0;-7.6258,-5.3915,0;-5.0244,-6.8961,0;-6.3222,-4.6403,0;3.8954,3.1612,0;4.6844,1.7842,0;2.3402,2.8338,0;.8674,-.9976,0;-3.3628,-2.0495,0;-3.8559,-2.4624,0;-1.2996,-3.3916,0;-1.4124,-2.7584,0;-4.1396,-3.2435,0;-4.0297,-3.8761,0;-2.0742,-4.5869,0;-1.5837,-4.1726,0;-2.549,-1.9084,0;-8.3075,-6.7068,0;-7.8089,-7.5736,0;-4.3327,-5.5738,0;-4.8313,-4.707,0;-8.6757,-8.0722,0;-9.1743,-7.2054,0;.8674,2.0126,0;-.4306,-1.7506,0;-2.893,-4.7372,0;
Duplicates	CHEMBL5190287_p0_t1;CHEMBL5190287_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t1.sdf