CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07100_p0 (6459)

Formula C₁₃H₁₅ClN₄O₂

MW 294.74

InChIKey RFPHEBUOQYYPDO-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.9447

PSA 84.41

MR 84.4384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.55097

PM7_Total_Energy_ev -3399.76605

PM7_Electronic_Energy_ev -23873.90501

PM7_Dipole_Debye 5.80638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.661

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 287.93

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 7.661

PM7_Energy_Gap_ev 7.003

PM7_Global_Hardness_ev 3.5015

PM7_Global_Softness_ev 0.285591889190347

PM7_Chemical_Potential_ev -4.1595

PM7_Electronigativity_ev 4.1595

PM7_Back_Donation_Energy_ev -0.875375

PM7_Electrophilicity_ev 2.470575503355705

OPENEYE_Name 4-chloro-6-(4-piperazin-1-yl-1~{H}-pyrazol-5-yl)benzene-1,3-diol

SMILES c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3

Canonical_SMILES Oc1cc(O)c(cc1c1[nH]ncc1N1CCNCC1)Cl

InChI 1/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)/f/h17H

InChI_3D 1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,8,5,6,7,9,20,16,14,15,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s3;d2s4;s2;s1d7;s4d5;;;s10;s11;d3;s9s14;s10s11;s5s12s13;s6;s7;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:3.5518,1.5788,0;5.0378,2.9251,0;.0592,3.1014,0;3.3413,2.5617,0;.8674,2.5126,0;4.0853,3.2299,0;5.2483,1.9422,0;4.5064,1.2641,0;1.6769,3.1023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.3638,4.0543,0;1.3684,4.0552,0;.8674,-.4976,0;.8674,1.5126,0;3.8759,4.2077,0;6.2007,1.6375,0;4.7158,.2862,0;3.1797,1.2448,0;5.4084,3.2608,0;-.4161,2.9461,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6623,4.4597,0;.8674,-.9976,0;3.4001,4.3615,0;6.5708,1.9737,0;

Duplicates DB07100_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.sdf

Formula	C₁₃H₁₅ClN₄O₂
MW	294.74
InChIKey	RFPHEBUOQYYPDO-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.9447
PSA	84.41
MR	84.4384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.55097
PM7_Total_Energy_ev	-3399.76605
PM7_Electronic_Energy_ev	-23873.90501
PM7_Dipole_Debye	5.80638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.661
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	287.93
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	7.661
PM7_Energy_Gap_ev	7.003
PM7_Global_Hardness_ev	3.5015
PM7_Global_Softness_ev	0.285591889190347
PM7_Chemical_Potential_ev	-4.1595
PM7_Electronigativity_ev	4.1595
PM7_Back_Donation_Energy_ev	-0.875375
PM7_Electrophilicity_ev	2.470575503355705
OPENEYE_Name	4-chloro-6-(4-piperazin-1-yl-1~{H}-pyrazol-5-yl)benzene-1,3-diol
SMILES	c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CCNCC3
Canonical_SMILES	Oc1cc(O)c(cc1c1[nH]ncc1N1CCNCC1)Cl
InChI	1/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)/f/h17H
InChI_3D	1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,8,5,6,7,9,20,16,14,15,17,18,19/E:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHH/rB:;;d1;s3;d2s4;s2;s1d7;s4d5;;;s10;s11;d3;s9s14;s10s11;s5s12s13;s6;s7;s8;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s19;/rC:3.5518,1.5788,0;5.0378,2.9251,0;.0592,3.1014,0;3.3413,2.5617,0;.8674,2.5126,0;4.0853,3.2299,0;5.2483,1.9422,0;4.5064,1.2641,0;1.6769,3.1023,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.3638,4.0543,0;1.3684,4.0552,0;.8674,-.4976,0;.8674,1.5126,0;3.8759,4.2077,0;6.2007,1.6375,0;4.7158,.2862,0;3.1797,1.2448,0;5.4084,3.2608,0;-.4161,2.9461,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.6623,4.4597,0;.8674,-.9976,0;3.4001,4.3615,0;6.5708,1.9737,0;
Duplicates	DB07100_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p0.sdf