CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12364_s0_p7 (10122)

Formula C₂₃H₂₃ClN₅O₃

MW 452.92

InChIKey XHOLNRLADUSQLD-PBKJPWEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.5951

PSA 109.58

MR 126.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.71902

PM7_Total_Energy_ev -5212.36559

PM7_Electronic_Energy_ev -44813.33363

PM7_Dipole_Debye 23.23931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -4.444

PM7_COSMO_Area_square_ang 453.49

PM7_COSMO_Volue_cubic_ang 527.44

PM7_Electron_Affinity_ev 4.444

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 6.277

PM7_Global_Hardness_ev 3.1385

PM7_Global_Softness_ev 0.3186235462800701

PM7_Chemical_Potential_ev -7.5825

PM7_Electronigativity_ev 7.5825

PM7_Back_Donation_Energy_ev -0.784625

PM7_Electrophilicity_ev 9.1595198741437

OPENEYE_Name [[4-[[2-[(5-chloro-2-pyridyl)carbamoyl]-4-methoxy-phenyl]carbamoyl]phenyl]-(dimethylamino)methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N(C)C)C(=O)Nc2ccc(cc2C(=O)Nc3ccc(cn3)Cl)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(cc1)C(=[NH2])N(C)C

InChI 1/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/p+1/fC23H23ClN5O3/h25,27-28H/q+1

InChI_3D 1S/C23H23ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13H,25H2,1-3H3,(H,27,30)(H,26,28,31)

AuxInfo 1/1/N:21,22,23,1,2,3,4,7,6,5,8,9,10,11,12,16,15,13,14,17,18,19,20,32,25,24,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s3d4;s9;s5d13;s6d9;s7d10;s8;s11;s12;s13;;;;s10d17;d18;s14s19;s17s20;s18s21s22;d19;d20;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;s25;/rC:-4.3129,-3.2691,0;-2.5779,-3.2615,0;-4.3173,-2.264,0;-2.5823,-2.2563,0;-5.202,1.9874,0;-5.2064,2.9926,0;;-.8675,.4975,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.4432,-3.7628,0;-3.452,-1.7524,0;-3.467,1.995,0;-4.3323,1.4937,0;-4.3412,3.5041,0;.8675,.4975,0;-.8675,1.5027,0;-3.4355,-5.5128,0;-3.4564,-.7524,0;-2.5995,1.4976,0;-1.7034,-5.5052,0;-2.5628,-7.009,0;-3.4818,5.0079,0;0,2.0104,0;-4.2993,-6.0166,0;-4.3246,-.2563,0;-1.735,2.0001,0;-2.5673,-6.009,0;-2.5926,-.2486,0;-2.5966,.4976,0;-4.3456,4.5041,0;1.7328,-.0038,0;-4.7444,-3.5217,0;-2.1441,-3.5102,0;-4.7521,-2.0171,0;-2.1496,-2.0057,0;-5.6336,1.7349,0;-5.6413,3.2394,0;0,-.5,0;-1.3001,.2469,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.9553,-5.0733,0;-1.4515,-5.9371,0;-1.2715,-5.2533,0;-2.0629,-7.0068,0;-3.0628,-7.0112,0;-2.5606,-7.509,0;-3.2299,4.576,0;-3.7337,5.4398,0;-3.0499,5.2598,0;-4.7334,-5.7685,0;-4.7565,-.5082,0;-1.7365,2.5001,0;-4.2971,-6.5166,0;

Duplicates DB12364_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.sdf

Formula	C₂₃H₂₃ClN₅O₃
MW	452.92
InChIKey	XHOLNRLADUSQLD-PBKJPWEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.5951
PSA	109.58
MR	126.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.71902
PM7_Total_Energy_ev	-5212.36559
PM7_Electronic_Energy_ev	-44813.33363
PM7_Dipole_Debye	23.23931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-4.444
PM7_COSMO_Area_square_ang	453.49
PM7_COSMO_Volue_cubic_ang	527.44
PM7_Electron_Affinity_ev	4.444
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	6.277
PM7_Global_Hardness_ev	3.1385
PM7_Global_Softness_ev	0.3186235462800701
PM7_Chemical_Potential_ev	-7.5825
PM7_Electronigativity_ev	7.5825
PM7_Back_Donation_Energy_ev	-0.784625
PM7_Electrophilicity_ev	9.1595198741437
OPENEYE_Name	[[4-[[2-[(5-chloro-2-pyridyl)carbamoyl]-4-methoxy-phenyl]carbamoyl]phenyl]-(dimethylamino)methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N(C)C)C(=O)Nc2ccc(cc2C(=O)Nc3ccc(cn3)Cl)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)Nc1ccc(cn1)Cl)NC(=O)c1ccc(cc1)C(=[NH2])N(C)C
InChI	1/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/p+1/fC23H23ClN5O3/h25,27-28H/q+1
InChI_3D	1S/C23H23ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13H,25H2,1-3H3,(H,27,30)(H,26,28,31)
AuxInfo	1/1/N:21,22,23,1,2,3,4,7,6,5,8,9,10,11,12,16,15,13,14,17,18,19,20,32,25,24,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;;;s1d2;s3d4;s9;s5d13;s6d9;s7d10;s8;s11;s12;s13;;;;s10d17;d18;s14s19;s17s20;s18s21s22;d19;d20;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s26;s27;s25;/rC:-4.3129,-3.2691,0;-2.5779,-3.2615,0;-4.3173,-2.264,0;-2.5823,-2.2563,0;-5.202,1.9874,0;-5.2064,2.9926,0;;-.8675,.4975,0;-3.4715,3.0002,0;.8675,1.5027,0;-3.4432,-3.7628,0;-3.452,-1.7524,0;-3.467,1.995,0;-4.3323,1.4937,0;-4.3412,3.5041,0;.8675,.4975,0;-.8675,1.5027,0;-3.4355,-5.5128,0;-3.4564,-.7524,0;-2.5995,1.4976,0;-1.7034,-5.5052,0;-2.5628,-7.009,0;-3.4818,5.0079,0;0,2.0104,0;-4.2993,-6.0166,0;-4.3246,-.2563,0;-1.735,2.0001,0;-2.5673,-6.009,0;-2.5926,-.2486,0;-2.5966,.4976,0;-4.3456,4.5041,0;1.7328,-.0038,0;-4.7444,-3.5217,0;-2.1441,-3.5102,0;-4.7521,-2.0171,0;-2.1496,-2.0057,0;-5.6336,1.7349,0;-5.6413,3.2394,0;0,-.5,0;-1.3001,.2469,0;-3.0388,3.2509,0;1.3012,1.7514,0;-1.9553,-5.0733,0;-1.4515,-5.9371,0;-1.2715,-5.2533,0;-2.0629,-7.0068,0;-3.0628,-7.0112,0;-2.5606,-7.509,0;-3.2299,4.576,0;-3.7337,5.4398,0;-3.0499,5.2598,0;-4.7334,-5.7685,0;-4.7565,-.5082,0;-1.7365,2.5001,0;-4.2971,-6.5166,0;
Duplicates	DB12364_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12364_s0_p7.sdf