CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190287_p0_t0 (2532481)

Formula C₂₃H₂₅N₇O₄

MW 463.5

InChIKey YUODKBVPECNVGQ-BEUOVUPWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.06

logP 2.0006

PSA 145.5

MR 126.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.21992

PM7_Total_Energy_ev -5643.43194

PM7_Electronic_Energy_ev -45805.31842

PM7_Dipole_Debye 2.54319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 485.59

PM7_COSMO_Volue_cubic_ang 538.89

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -5.396

PM7_Electronigativity_ev 5.396

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.8585761993108934

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

SMILES c1cc(ccc1C=CC(=O)NO)CN2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)CN1CC[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)/f/h26,28,33H

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)/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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4499,-7.8656,0;-5.0805,-7.2729,0;-3.1065,-6.9209,0;-4.7371,-6.3282,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.4352,-8.0368,0;;-3.7484,-6.1474,0;.8674,-.4976,0;1.7348,1.0051,0;-4.7768,-8.9767,0;-5.7615,-9.1507,0;-.8653,-.5012,0;-6.1032,-10.0906,0;-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;-3.4067,-5.2076,0;.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;-7.0879,-10.2646,0;-1.732,-.0024,0;-5.4601,-10.8563,0;.8674,-1.4976,0;-7.4295,-11.2045,0;-3.1289,-8.249,0;-5.5728,-7.3607,0;-2.6139,-6.8353,0;-5.0598,-5.9463,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-4.4552,-9.3596,0;-6.0831,-8.7678,0;-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;-2.9368,-5.3784,0;-3.8766,-5.0368,0;-.4306,-1.7506,0;-7.4095,-9.8817,0;1.3004,-1.7476,0;-7.9219,-11.2915,0;

Duplicates CHEMBL5190287_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.sdf

Formula	C₂₃H₂₅N₇O₄
MW	463.5
InChIKey	YUODKBVPECNVGQ-BEUOVUPWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.06
logP	2.0006
PSA	145.5
MR	126.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.21992
PM7_Total_Energy_ev	-5643.43194
PM7_Electronic_Energy_ev	-45805.31842
PM7_Dipole_Debye	2.54319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	485.59
PM7_COSMO_Volue_cubic_ang	538.89
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-5.396
PM7_Electronigativity_ev	5.396
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.8585761993108934
OPENEYE_Name	4-hydroxy-~{N}-[1-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl]-4-piperidyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C=CC(=O)NO)CN2CCC(CC2)NC(=O)c3cnc(nc3O)n4cccn4
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)CN1CC[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)/f/h26,28,33H
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)/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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.4499,-7.8656,0;-5.0805,-7.2729,0;-3.1065,-6.9209,0;-4.7371,-6.3282,0;3.6908,2.705,0;4.1872,1.837,0;0,1.0051,0;2.7108,2.4983,0;-4.4352,-8.0368,0;;-3.7484,-6.1474,0;.8674,-.4976,0;1.7348,1.0051,0;-4.7768,-8.9767,0;-5.7615,-9.1507,0;-.8653,-.5012,0;-6.1032,-10.0906,0;-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;-3.4067,-5.2076,0;.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;-7.0879,-10.2646,0;-1.732,-.0024,0;-5.4601,-10.8563,0;.8674,-1.4976,0;-7.4295,-11.2045,0;-3.1289,-8.249,0;-5.5728,-7.3607,0;-2.6139,-6.8353,0;-5.0598,-5.9463,0;3.8954,3.1612,0;4.6844,1.7842,0;-.4337,1.2538,0;2.3402,2.8338,0;-4.4552,-9.3596,0;-6.0831,-8.7678,0;-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;-2.9368,-5.3784,0;-3.8766,-5.0368,0;-.4306,-1.7506,0;-7.4095,-9.8817,0;1.3004,-1.7476,0;-7.9219,-11.2915,0;
Duplicates	CHEMBL5190287_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190287_p0_t0.sdf