CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15449 (12474)

Formula C₂₄H₂₆ClN₅O₃

MW 467.95

InChIKey VLIUIBXPEDFJRF-DHDJHLBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

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 4.36

logP 5.5673

PSA 107.45

MR 127.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.84169

PM7_Total_Energy_ev -5380.89953

PM7_Electronic_Energy_ev -45137.32233

PM7_Dipole_Debye 5.55049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 486.38

PM7_COSMO_Volue_cubic_ang 554.9

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.999815038560411

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

SMILES c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1

InChI 1/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)/f/h26,29H

InChI_3D 1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)

AuxInfo 1/1/N:21,22,1,2,3,20,5,4,23,6,7,9,8,19,24,10,11,12,13,15,14,18,17,16,33,27,25,26,28,29,31,30,32/E:(4,5)(10,11)(16,17)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10s11;d6s7;d8;d9s14;;s12;;s18;s19;s20;s21;s22;s23;s10d16;d11s16;s17s24;s18;s13s14s16;d17;d18;s28;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s32;/rC:2.6131,5.263,0;3.4792,4.763,0;1.7442,4.768,0;5.202,1.0003,0;5.2049,.0002,0;3.4763,3.7578,0;1.7413,3.7628,0;4.3373,1.5027,0;4.3344,-.5024,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;3.461,-.005,0;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;2.595,-.5051,0;2.6146,5.763,0;3.9126,5.0124,0;1.3123,5.0199,0;5.635,1.2503,0;5.6383,-.2491,0;3.9093,3.5078,0;1.3068,3.5153,0;4.338,2.0027,0;4.3359,-1.0024,0;-.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 DB15449

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.sdf

Formula	C₂₄H₂₆ClN₅O₃
MW	467.95
InChIKey	VLIUIBXPEDFJRF-DHDJHLBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
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	4.36
logP	5.5673
PSA	107.45
MR	127.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.84169
PM7_Total_Energy_ev	-5380.89953
PM7_Electronic_Energy_ev	-45137.32233
PM7_Dipole_Debye	5.55049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	486.38
PM7_COSMO_Volue_cubic_ang	554.9
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.999815038560411
OPENEYE_Name	2-(~{N}-(2-chlorophenyl)anilino)-~{N}-[7-(hydroxyamino)-7-oxo-heptyl]pyrimidine-5-carboxamide
SMILES	c1ccc(cc1)N(c2ccccc2Cl)c3ncc(cn3)C(=O)NCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1
InChI	1/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)/f/h26,29H
InChI_3D	1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)
AuxInfo	1/1/N:21,22,1,2,3,20,5,4,23,6,7,9,8,19,24,10,11,12,13,15,14,18,17,16,33,27,25,26,28,29,31,30,32/E:(4,5)(10,11)(16,17)(27,28)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d10s11;d6s7;d8;d9s14;;s12;;s18;s19;s20;s21;s22;s23;s10d16;d11s16;s17s24;s18;s13s14s16;d17;d18;s28;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s32;/rC:2.6131,5.263,0;3.4792,4.763,0;1.7442,4.768,0;5.202,1.0003,0;5.2049,.0002,0;3.4763,3.7578,0;1.7413,3.7628,0;4.3373,1.5027,0;4.3344,-.5024,0;0,1.0051,0;.8674,-.4976,0;;2.6073,3.2526,0;3.4668,1.0001,0;3.461,-.005,0;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;2.595,-.5051,0;2.6146,5.763,0;3.9126,5.0124,0;1.3123,5.0199,0;5.635,1.2503,0;5.6383,-.2491,0;3.9093,3.5078,0;1.3068,3.5153,0;4.338,2.0027,0;4.3359,-1.0024,0;-.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	DB15449
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15449.sdf