CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190287_p7_t0 (2532483)

Formula C₂₃H₂₆N₇O₄

MW 464.5

InChIKey YUODKBVPECNVGQ-HHIBHBJSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.06

logP 2.2148

PSA 146.7

MR 126.984

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.88754

PM7_Total_Energy_ev -5650.60701

PM7_Electronic_Energy_ev -46287.99744

PM7_Dipole_Debye 11.21965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.326

PM7_LUMO_Energy_ev -4.21

PM7_COSMO_Area_square_ang 487.5

PM7_COSMO_Volue_cubic_ang 543.32

PM7_Electron_Affinity_ev 4.21

PM7_Ionization_Energy_ev 11.326

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -7.768

PM7_Electronigativity_ev 7.768

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 8.47973917931422

OPENEYE_Name 4-hydroxy-~{N}-[1-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]piperidin-1-ium-4-yl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

SMILES c1cc(ccc1C=CC(=O)NO)C[NH+]2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1cnc(nc1O)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/h1-7,10-11,14,18,34H,8-9,12-13,15H2,(H,26,32)(H,28,31)(H,24,27,33)/p+1/fC23H26N7O4/h26,28-29,33H/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/h1-7,10-11,14,18,34H,8-9,12-13,15H2,(H,26,32)(H,28,31)(H,24,27,33)/p+1/b7-6+

AuxInfo 1/1/N:5,1,2,3,4,14,15,18,19,6,8,20,21,7,23,9,11,22,10,17,16,12,13,24,25,29,26,30,28,27,32,31,33,34/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;;s18;s19;s18s19;s11;s7d13;d6;d12s13;s8s13s25;s20s21s23;s16s22;s17;d16;d17;s12;s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s29;s30;s33;s34;s28;/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;0,1.0051,0;2.7108,2.4983,0;-7.1914,-6.6415,0;;-5.4488,-5.639,0;.8674,-.4976,0;1.7348,1.0051,0;-8.0582,-7.1402,0;-8.9235,-6.6388,0;-.8653,-.5012,0;-9.7903,-7.1375,0;-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;-4.582,-5.1404,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-3.0651,-4.2677,0;-.864,-1.5012,0;-10.6555,-6.6362,0;-1.732,-.0024,0;-9.7918,-8.1375,0;.8674,-1.4976,0;-11.5223,-7.1348,0;-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;-.4337,1.2538,0;2.3402,2.8338,0;-8.059,-7.6402,0;-8.9227,-6.1388,0;-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,-1.9083,0;-4.3327,-5.5738,0;-4.8313,-4.707,0;-.4306,-1.7506,0;-10.6547,-6.1362,0;1.3004,-1.7476,0;-11.9549,-6.8841,0;-2.893,-4.7372,0;

Duplicates CHEMBL5190287_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.sdf

Formula	C₂₃H₂₆N₇O₄
MW	464.5
InChIKey	YUODKBVPECNVGQ-HHIBHBJSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.06
logP	2.2148
PSA	146.7
MR	126.984
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.88754
PM7_Total_Energy_ev	-5650.60701
PM7_Electronic_Energy_ev	-46287.99744
PM7_Dipole_Debye	11.21965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.326
PM7_LUMO_Energy_ev	-4.21
PM7_COSMO_Area_square_ang	487.5
PM7_COSMO_Volue_cubic_ang	543.32
PM7_Electron_Affinity_ev	4.21
PM7_Ionization_Energy_ev	11.326
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-7.768
PM7_Electronigativity_ev	7.768
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	8.47973917931422
OPENEYE_Name	4-hydroxy-~{N}-[1-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]piperidin-1-ium-4-yl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C=CC(=O)NO)C[NH+]2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)NC(=O)c1cnc(nc1O)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/h1-7,10-11,14,18,34H,8-9,12-13,15H2,(H,26,32)(H,28,31)(H,24,27,33)/p+1/fC23H26N7O4/h26,28-29,33H/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/h1-7,10-11,14,18,34H,8-9,12-13,15H2,(H,26,32)(H,28,31)(H,24,27,33)/p+1/b7-6+
AuxInfo	1/1/N:5,1,2,3,4,14,15,18,19,6,8,20,21,7,23,9,11,22,10,17,16,12,13,24,25,29,26,30,28,27,32,31,33,34/E:(2,3)(4,5)(8,9)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;d5;s1d2;d7;s3d4;s10;;s9;w14;s10;s15;;;s18;s19;s18s19;s11;s7d13;d6;d12s13;s8s13s25;s20s21s23;s16s22;s17;d16;d17;s12;s30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s29;s30;s33;s34;s28;/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;0,1.0051,0;2.7108,2.4983,0;-7.1914,-6.6415,0;;-5.4488,-5.639,0;.8674,-.4976,0;1.7348,1.0051,0;-8.0582,-7.1402,0;-8.9235,-6.6388,0;-.8653,-.5012,0;-9.7903,-7.1375,0;-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;-4.582,-5.1404,0;.8674,1.5126,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;-3.0651,-4.2677,0;-.864,-1.5012,0;-10.6555,-6.6362,0;-1.732,-.0024,0;-9.7918,-8.1375,0;.8674,-1.4976,0;-11.5223,-7.1348,0;-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;-.4337,1.2538,0;2.3402,2.8338,0;-8.059,-7.6402,0;-8.9227,-6.1388,0;-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,-1.9083,0;-4.3327,-5.5738,0;-4.8313,-4.707,0;-.4306,-1.7506,0;-10.6547,-6.1362,0;1.3004,-1.7476,0;-11.9549,-6.8841,0;-2.893,-4.7372,0;
Duplicates	CHEMBL5190287_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p7_t0.sdf