CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07943 (7451)

Formula C₂₀H₂₀ClN₅O₂

MW 397.86

InChIKey CATQHDWESBRRQA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.8233

PSA 95

MR 109.926

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.67451

PM7_Total_Energy_ev -4513.88407

PM7_Electronic_Energy_ev -36443.43353

PM7_Dipole_Debye 4.31599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 391.78

PM7_COSMO_Volue_cubic_ang 454.22

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 3.2191660826909603

OPENEYE_Name 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-hydroxy-ethanone

SMILES c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl

Canonical_SMILES OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl

InChI 1/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)/f/h24H

InChI_3D 1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,15,16,6,17,18,20,7,8,19,10,11,14,9,12,13,28,21,22,24,23,25,27,26/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;s5s9;s8d9;s9;;;;s15;s16;s13s15s16;s14;s6d7;s7d11;d13;s12s23;s14s17s18;d14;s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s24;s27;/rC:4.0824,-2.2181,0;3.5464,-.568,0;5.0384,-1.9076,0;4.5025,-.2574,0;;0,1.0051,0;1.7348,1.0051,0;3.3413,-1.5467,0;.8674,-1.4976,0;5.2533,-.9257,0;.8674,-.4976,0;1.6769,-2.0873,0;.0592,-2.0864,0;-4.3984,-2.663,0;-2.3888,-.9227,0;-1.7432,-2.5331,0;-3.3218,-1.2967,0;-2.6762,-2.9071,0;-1.6042,-1.5428,0;-4.5403,-3.6528,0;.8674,1.5126,0;1.7348,0,0;.3638,-3.0393,0;1.3684,-3.0402,0;-3.4702,-2.2908,0;-5.1848,-2.0452,0;-4.6821,-4.6427,0;6.2044,-.6168,0;3.9777,-2.707,0;3.1744,-.2339,0;5.409,-2.2433,0;4.605,.2319,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.0157,-.5898,0;-2.6522,-.4977,0;-1.6401,-3.0223,0;-1.2435,-2.516,0;-3.4235,-.8072,0;-3.8216,-1.3109,0;-3.0473,-3.2422,0;-2.4115,-3.3313,0;-1.3679,-1.1021,0;-5.0352,-3.5819,0;-4.0453,-3.7238,0;1.6623,-3.4447,0;-5.1462,-4.8288,0;

Duplicates DB07943

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.sdf

Formula	C₂₀H₂₀ClN₅O₂
MW	397.86
InChIKey	CATQHDWESBRRQA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.8233
PSA	95
MR	109.926
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.67451
PM7_Total_Energy_ev	-4513.88407
PM7_Electronic_Energy_ev	-36443.43353
PM7_Dipole_Debye	4.31599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	391.78
PM7_COSMO_Volue_cubic_ang	454.22
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	3.2191660826909603
OPENEYE_Name	1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1~{H}-pyrazol-3-yl]-1-piperidyl]-2-hydroxy-ethanone
SMILES	c1cc(ccc1c2c(c(n[nH]2)C3CCN(CC3)C(=O)CO)c4ccncn4)Cl
Canonical_SMILES	OCC(=O)N1CCC(CC1)c1n[nH]c(c1c1ccncn1)c1ccc(cc1)Cl
InChI	1/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)/f/h24H
InChI_3D	1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,15,16,6,17,18,20,7,8,19,10,11,14,9,12,13,28,21,22,24,23,25,27,26/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;;s3d4;s5s9;s8d9;s9;;;;s15;s16;s13s15s16;s14;s6d7;s7d11;d13;s12s23;s14s17s18;d14;s20;s10;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s24;s27;/rC:4.0824,-2.2181,0;3.5464,-.568,0;5.0384,-1.9076,0;4.5025,-.2574,0;;0,1.0051,0;1.7348,1.0051,0;3.3413,-1.5467,0;.8674,-1.4976,0;5.2533,-.9257,0;.8674,-.4976,0;1.6769,-2.0873,0;.0592,-2.0864,0;-4.3984,-2.663,0;-2.3888,-.9227,0;-1.7432,-2.5331,0;-3.3218,-1.2967,0;-2.6762,-2.9071,0;-1.6042,-1.5428,0;-4.5403,-3.6528,0;.8674,1.5126,0;1.7348,0,0;.3638,-3.0393,0;1.3684,-3.0402,0;-3.4702,-2.2908,0;-5.1848,-2.0452,0;-4.6821,-4.6427,0;6.2044,-.6168,0;3.9777,-2.707,0;3.1744,-.2339,0;5.409,-2.2433,0;4.605,.2319,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1685,1.2538,0;-2.0157,-.5898,0;-2.6522,-.4977,0;-1.6401,-3.0223,0;-1.2435,-2.516,0;-3.4235,-.8072,0;-3.8216,-1.3109,0;-3.0473,-3.2422,0;-2.4115,-3.3313,0;-1.3679,-1.1021,0;-5.0352,-3.5819,0;-4.0453,-3.7238,0;1.6623,-3.4447,0;-5.1462,-4.8288,0;
Duplicates	DB07943
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07943.sdf