CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07100_p7 (6460)

Formula C₁₃H₁₆ClN₄O₂

MW 295.75

InChIKey RFPHEBUOQYYPDO-ZOQRSJCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 2.1589

PSA 88.99

MR 85.4011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.62739

PM7_Total_Energy_ev -3406.94149

PM7_Electronic_Energy_ev -24517.10778

PM7_Dipole_Debye 17.61858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.187

PM7_LUMO_Energy_ev -3.791

PM7_COSMO_Area_square_ang 286.83

PM7_COSMO_Volue_cubic_ang 334.62

PM7_Electron_Affinity_ev 3.791

PM7_Ionization_Energy_ev 11.187

PM7_Energy_Gap_ev 7.396

PM7_Global_Hardness_ev 3.698

PM7_Global_Softness_ev 0.2704164413196322

PM7_Chemical_Potential_ev -7.489

PM7_Electronigativity_ev 7.489

PM7_Back_Donation_Energy_ev -0.9245

PM7_Electrophilicity_ev 7.583169415900486

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

SMILES c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CC[NH2+]CC3

Canonical_SMILES Oc1cc(O)c(cc1c1[nH]ncc1N1CC[NH2+]CC1)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)/p+1/fC13H16ClN4O2/h15,17H/q+1

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)/p+1

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:36nCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHH/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;s16;/rC:-1.817,-1.5689,0;-3.303,-2.9152,0;1.6756,-3.0915,0;-1.6065,-2.5518,0;.8674,-2.5027,0;-2.3505,-3.22,0;-3.5135,-1.9323,0;-2.7716,-1.2542,0;.0579,-3.0924,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.371,-4.0444,0;.3664,-4.0453,0;.8674,.5075,0;.8674,-1.5027,0;-2.1411,-4.1978,0;-4.4659,-1.6276,0;-2.981,-.2763,0;-1.4449,-1.2349,0;-3.6736,-3.2509,0;2.1509,-2.9362,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.0725,-4.4498,0;.5453,.8899,0;-1.6653,-4.3516,0;-4.836,-1.9638,0;1.1895,.8899,0;

Duplicates DB07100_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.sdf

Formula	C₁₃H₁₆ClN₄O₂
MW	295.75
InChIKey	RFPHEBUOQYYPDO-ZOQRSJCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	2.1589
PSA	88.99
MR	85.4011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.62739
PM7_Total_Energy_ev	-3406.94149
PM7_Electronic_Energy_ev	-24517.10778
PM7_Dipole_Debye	17.61858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.187
PM7_LUMO_Energy_ev	-3.791
PM7_COSMO_Area_square_ang	286.83
PM7_COSMO_Volue_cubic_ang	334.62
PM7_Electron_Affinity_ev	3.791
PM7_Ionization_Energy_ev	11.187
PM7_Energy_Gap_ev	7.396
PM7_Global_Hardness_ev	3.698
PM7_Global_Softness_ev	0.2704164413196322
PM7_Chemical_Potential_ev	-7.489
PM7_Electronigativity_ev	7.489
PM7_Back_Donation_Energy_ev	-0.9245
PM7_Electrophilicity_ev	7.583169415900486
OPENEYE_Name	4-chloro-6-(4-piperazin-4-ium-1-yl-1~{H}-pyrazol-5-yl)benzene-1,3-diol
SMILES	c1c(c(cc(c1Cl)O)O)c2c(cn[nH]2)N3CC[NH2+]CC3
Canonical_SMILES	Oc1cc(O)c(cc1c1[nH]ncc1N1CC[NH2+]CC1)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)/p+1/fC13H16ClN4O2/h15,17H/q+1
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)/p+1
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:36nCCCCCCCCCCCCCNNN+NOOClHHHHHHHHHHHHHHHH/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;s16;/rC:-1.817,-1.5689,0;-3.303,-2.9152,0;1.6756,-3.0915,0;-1.6065,-2.5518,0;.8674,-2.5027,0;-2.3505,-3.22,0;-3.5135,-1.9323,0;-2.7716,-1.2542,0;.0579,-3.0924,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.371,-4.0444,0;.3664,-4.0453,0;.8674,.5075,0;.8674,-1.5027,0;-2.1411,-4.1978,0;-4.4659,-1.6276,0;-2.981,-.2763,0;-1.4449,-1.2349,0;-3.6736,-3.2509,0;2.1509,-2.9362,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.0725,-4.4498,0;.5453,.8899,0;-1.6653,-4.3516,0;-4.836,-1.9638,0;1.1895,.8899,0;
Duplicates	DB07100_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07100_p7.sdf