CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192518_t1 (2534908)

Formula C₂₃H₂₂N₆O₅

MW 462.46

InChIKey UPYIEUARUCFIMA-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 2.8738

PSA 146.11

MR 125.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.7818

PM7_Total_Energy_ev -5711.14399

PM7_Electronic_Energy_ev -46307.70803

PM7_Dipole_Debye 4.6703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.891

PM7_COSMO_Area_square_ang 472.01

PM7_COSMO_Volue_cubic_ang 527.06

PM7_Electron_Affinity_ev 1.891

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 4.227924663072776

OPENEYE_Name 4-[[2-[2-(3-hydroxyphenyl)-6-morpholino-pyrimidine-4-carbonyl]hydrazino]methyl]-~{N}-oxo-benzamide

SMILES c1cc(cc(c1)O)c2nc(cc(n2)N3CCOCC3)C(=O)NNCc4ccc(cc4)C(=O)N=O

Canonical_SMILES O=NC(=O)c1ccc(cc1)CNNC(=O)c1cc(nc(n1)c1cccc(c1)O)N1CCOCC1

InChI 1/C23H22N6O5/c30-18-3-1-2-17(12-18)21-25-19(13-20(26-21)29-8-10-34-11-9-29)23(32)27-24-14-15-4-6-16(7-5-15)22(31)28-33/h1-7,12-13,24,30H,8-11,14H2,(H,27,32)/f/h27H

InChI_3D 1S/C23H22N6O5/c30-18-3-1-2-17(12-18)21-25-19(13-20(26-21)29-8-10-34-11-9-29)23(32)27-24-14-15-4-6-16(7-5-15)22(31)28-33/h1-7,12-13,24,30H,8-11,14H2,(H,27,32)

AuxInfo 1/1/N:1,2,7,3,4,5,6,20,21,22,23,8,9,17,11,12,10,13,14,15,16,18,19,26,24,25,29,28,27,33,30,31,34,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;s9;s10;s11;s12;s14;;;s20;s21;s14d16;d15s16;s17;s15s20s21;s18;s19s26;d18;d19;s22s23;s13;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s33;/rC:3.4719,3.0039,0;2.6066,2.5026,0;-4.3229,-.5074,0;-5.1947,.9926,0;-5.1919,-1.0125,0;-6.0638,.4875,0;4.3417,2.5,0;3.4721,.9987,0;;2.6023,1.5026,0;-4.3287,.4926,0;-6.0668,-.5176,0;4.3462,1.4949,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4641,.9951,0;-6.9314,-1.0201,0;-.8675,1.5026,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,1.5126,0;1.7348,0,0;-2.5995,1.4976,0;.8674,-1.4976,0;-6.9285,-2.0201,0;-1.732,1.0001,0;-7.7989,-.5226,0;-.8704,2.5026,0;.8674,-3.508,0;5.2115,.9937,0;-7.7931,-2.5226,0;3.4719,3.5039,0;2.174,2.7532,0;-3.8888,-.7555,0;-5.1954,1.4926,0;-5.189,-1.5125,0;-6.4968,.7375,0;4.7744,2.7507,0;3.4699,.4987,0;-.4327,-.2506,0;-3.7153,1.4274,0;-3.2128,.5628,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;-2.601,1.9976,0;-1.7306,.5001,0;5.6449,1.243,0;

Duplicates CHEMBL5192518_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.sdf

Formula	C₂₃H₂₂N₆O₅
MW	462.46
InChIKey	UPYIEUARUCFIMA-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	2.8738
PSA	146.11
MR	125.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.7818
PM7_Total_Energy_ev	-5711.14399
PM7_Electronic_Energy_ev	-46307.70803
PM7_Dipole_Debye	4.6703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.891
PM7_COSMO_Area_square_ang	472.01
PM7_COSMO_Volue_cubic_ang	527.06
PM7_Electron_Affinity_ev	1.891
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	4.227924663072776
OPENEYE_Name	4-[[2-[2-(3-hydroxyphenyl)-6-morpholino-pyrimidine-4-carbonyl]hydrazino]methyl]-~{N}-oxo-benzamide
SMILES	c1cc(cc(c1)O)c2nc(cc(n2)N3CCOCC3)C(=O)NNCc4ccc(cc4)C(=O)N=O
Canonical_SMILES	O=NC(=O)c1ccc(cc1)CNNC(=O)c1cc(nc(n1)c1cccc(c1)O)N1CCOCC1
InChI	1/C23H22N6O5/c30-18-3-1-2-17(12-18)21-25-19(13-20(26-21)29-8-10-34-11-9-29)23(32)27-24-14-15-4-6-16(7-5-15)22(31)28-33/h1-7,12-13,24,30H,8-11,14H2,(H,27,32)/f/h27H
InChI_3D	1S/C23H22N6O5/c30-18-3-1-2-17(12-18)21-25-19(13-20(26-21)29-8-10-34-11-9-29)23(32)27-24-14-15-4-6-16(7-5-15)22(31)28-33/h1-7,12-13,24,30H,8-11,14H2,(H,27,32)
AuxInfo	1/1/N:1,2,7,3,4,5,6,20,21,22,23,8,9,17,11,12,10,13,14,15,16,18,19,26,24,25,29,28,27,33,30,31,34,32/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;s2d8;s3d4;s5d6;d7s8;d9;s9;s10;s11;s12;s14;;;s20;s21;s14d16;d15s16;s17;s15s20s21;s18;s19s26;d18;d19;s22s23;s13;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s33;/rC:3.4719,3.0039,0;2.6066,2.5026,0;-4.3229,-.5074,0;-5.1947,.9926,0;-5.1919,-1.0125,0;-6.0638,.4875,0;4.3417,2.5,0;3.4721,.9987,0;;2.6023,1.5026,0;-4.3287,.4926,0;-6.0668,-.5176,0;4.3462,1.4949,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4641,.9951,0;-6.9314,-1.0201,0;-.8675,1.5026,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;.8674,1.5126,0;1.7348,0,0;-2.5995,1.4976,0;.8674,-1.4976,0;-6.9285,-2.0201,0;-1.732,1.0001,0;-7.7989,-.5226,0;-.8704,2.5026,0;.8674,-3.508,0;5.2115,.9937,0;-7.7931,-2.5226,0;3.4719,3.5039,0;2.174,2.7532,0;-3.8888,-.7555,0;-5.1954,1.4926,0;-5.189,-1.5125,0;-6.4968,.7375,0;4.7744,2.7507,0;3.4699,.4987,0;-.4327,-.2506,0;-3.7153,1.4274,0;-3.2128,.5628,0;1.905,-1.5249,0;2.2274,-2.0814,0;-.4926,-2.0814,0;-.1702,-1.5249,0;2.2271,-2.9125,0;1.9078,-3.4695,0;-.173,-3.4695,0;-.4923,-2.9125,0;-2.601,1.9976,0;-1.7306,.5001,0;5.6449,1.243,0;
Duplicates	CHEMBL5192518_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192518_t1.sdf