CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12376 (10135)

Formula C₂₄H₂₇N₅O₃

MW 433.51

InChIKey QGZYDVAGYRLSKP-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 4.9139

PSA 107.45

MR 122.284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.82593

PM7_Total_Energy_ev -5127.35942

PM7_Electronic_Energy_ev -42509.44143

PM7_Dipole_Debye 4.16795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 476.06

PM7_COSMO_Volue_cubic_ang 528.64

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 2.9635408530992007

OPENEYE_Name ~{N}-[7-(hydroxyamino)-7-oxo-heptyl]-2-(~{N}-phenylanilino)pyrimidine-5-carboxamide

SMILES c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1

InChI 1/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)/f/h25,28H

InChI_3D 1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,20,23,7,8,9,10,19,24,11,12,13,14,15,18,17,16,27,25,26,28,29,31,30,32/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(20,21)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11s12;d7s8;d9s10;;s13;;s18;s19;s20;s21;s22;s23;s11d16;d12s16;s17s24;s18;s14s15s16;d17;d18;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s32;/rC:2.6131,5.263,0;5.205,-.0101,0;3.4792,4.763,0;1.7442,4.768,0;4.3389,-.5102,0;5.2108,.9899,0;3.4763,3.7578,0;1.7413,3.7628,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;1.7348,1.0051,0;-.8653,-.5012,0;-6.9213,-5.0096,0;-6.0559,-4.5084,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-6.9199,-6.0096,0;2.6023,1.5026,0;-1.732,-.0024,0;-7.788,-4.5108,0;-7.7852,-6.5108,0;2.6146,5.763,0;5.6373,-.2614,0;3.9126,5.0124,0;1.3123,5.0199,0;4.3382,-1.0102,0;5.6449,1.238,0;3.9093,3.5078,0;1.3068,3.5153,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;-6.3065,-4.0757,0;-5.8054,-4.941,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-6.4865,-6.259,0;-7.7845,-7.0108,0;

Duplicates DB12376

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.sdf

Formula	C₂₄H₂₇N₅O₃
MW	433.51
InChIKey	QGZYDVAGYRLSKP-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	4.9139
PSA	107.45
MR	122.284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.82593
PM7_Total_Energy_ev	-5127.35942
PM7_Electronic_Energy_ev	-42509.44143
PM7_Dipole_Debye	4.16795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	476.06
PM7_COSMO_Volue_cubic_ang	528.64
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	2.9635408530992007
OPENEYE_Name	~{N}-[7-(hydroxyamino)-7-oxo-heptyl]-2-(~{N}-phenylanilino)pyrimidine-5-carboxamide
SMILES	c1ccc(cc1)N(c2ccccc2)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1)c1ccccc1
InChI	1/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)/f/h25,28H
InChI_3D	1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,20,23,7,8,9,10,19,24,11,12,13,14,15,18,17,16,27,25,26,28,29,31,30,32/E:(3,4)(5,6,7,8)(11,12,13,14)(17,18)(20,21)(26,27)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11s12;d7s8;d9s10;;s13;;s18;s19;s20;s21;s22;s23;s11d16;d12s16;s17s24;s18;s14s15s16;d17;d18;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s32;/rC:2.6131,5.263,0;5.205,-.0101,0;3.4792,4.763,0;1.7442,4.768,0;4.3389,-.5102,0;5.2108,.9899,0;3.4763,3.7578,0;1.7413,3.7628,0;3.4699,-.005,0;4.3417,1.495,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;1.7348,1.0051,0;-.8653,-.5012,0;-6.9213,-5.0096,0;-6.0559,-4.5084,0;-5.1906,-4.0072,0;-4.3253,-3.506,0;-3.46,-3.0048,0;-2.5946,-2.5036,0;-1.7293,-2.0024,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-6.9199,-6.0096,0;2.6023,1.5026,0;-1.732,-.0024,0;-7.788,-4.5108,0;-7.7852,-6.5108,0;2.6146,5.763,0;5.6373,-.2614,0;3.9126,5.0124,0;1.3123,5.0199,0;4.3382,-1.0102,0;5.6449,1.238,0;3.9093,3.5078,0;1.3068,3.5153,0;3.0369,-.2551,0;4.3446,1.995,0;-.4337,1.2538,0;.8674,-.9976,0;-6.3065,-4.0757,0;-5.8054,-4.941,0;-5.4412,-3.5745,0;-4.94,-4.4398,0;-4.5759,-3.0733,0;-4.0747,-3.9387,0;-3.7105,-2.5721,0;-3.2094,-3.4375,0;-2.8452,-2.0709,0;-2.344,-2.9363,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-.4306,-1.7506,0;-6.4865,-6.259,0;-7.7845,-7.0108,0;
Duplicates	DB12376
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12376.sdf