CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06957_p0 (6289)

Formula C₂₁H₂₃ClN₄O₄S

MW 462.95

InChIKey BDFJIEMVNDLSTB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 3.9507

PSA 118.14

MR 126.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.55136

PM7_Total_Energy_ev -5257.502

PM7_Electronic_Energy_ev -44275.94715

PM7_Dipole_Debye 5.98238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.799

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 439.04

PM7_COSMO_Volue_cubic_ang 519.34

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 7.799

PM7_Energy_Gap_ev 7.031

PM7_Global_Hardness_ev 3.5155

PM7_Global_Softness_ev 0.2844545583842981

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -0.878875

PM7_Electrophilicity_ev 2.60963906272223

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

SMILES c1cc(ccc1CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl)S(=O)(=O)C

Canonical_SMILES Oc1cc(O)c(cc1c1[nH]ncc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)Cl

InChI 1/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)/f/h24H

InChI_3D 1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,18,19,16,17,5,6,7,21,9,13,8,14,10,11,12,15,31,22,23,25,24,28,29,26,27,30/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s7;d6s8;s6;s3d4;s5d12;s8d10;;;s16;s17;;s9;d7;s15s22;s10s16s17;s18s19s21;;;s11;s12;s13s20d26d27;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s23;s28;s29;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.817,-.5638,0;-3.303,-1.9101,0;1.6756,-2.0864,0;-1.6065,-1.5467,0;.8674,3.5126,0;.8674,-1.4976,0;-2.3505,-2.2149,0;-3.5135,-.9272,0;.8674,5.523,0;-2.7716,-.2491,0;.0579,-2.0873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.523,0;.8674,2.5126,0;1.371,-3.0393,0;.3664,-3.0402,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,6.523,0;1.8674,6.523,0;-2.1411,-3.1927,0;-4.4659,-.6225,0;.8674,6.523,0;-2.981,.7288,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.4449,-.2298,0;-3.6736,-2.2458,0;2.1509,-1.9311,0;-.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;.3674,7.523,0;1.3674,7.523,0;.8674,8.023,0;1.3674,2.5126,0;.3674,2.5126,0;.0725,-3.4447,0;-1.6653,-3.3465,0;-4.836,-.9587,0;

Duplicates DB06957_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.sdf

Formula	C₂₁H₂₃ClN₄O₄S
MW	462.95
InChIKey	BDFJIEMVNDLSTB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	3.9507
PSA	118.14
MR	126.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.55136
PM7_Total_Energy_ev	-5257.502
PM7_Electronic_Energy_ev	-44275.94715
PM7_Dipole_Debye	5.98238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.799
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	439.04
PM7_COSMO_Volue_cubic_ang	519.34
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	7.799
PM7_Energy_Gap_ev	7.031
PM7_Global_Hardness_ev	3.5155
PM7_Global_Softness_ev	0.2844545583842981
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-0.878875
PM7_Electrophilicity_ev	2.60963906272223
OPENEYE_Name	4-chloro-6-[4-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]-1~{H}-pyrazol-5-yl]benzene-1,3-diol
SMILES	c1cc(ccc1CN2CCN(CC2)c3cn[nH]c3c4cc(c(cc4O)O)Cl)S(=O)(=O)C
Canonical_SMILES	Oc1cc(O)c(cc1c1[nH]ncc1N1CCN(CC1)Cc1ccc(cc1)S(=O)(=O)C)Cl
InChI	1/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)/f/h24H
InChI_3D	1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,18,19,16,17,5,6,7,21,9,13,8,14,10,11,12,15,31,22,23,25,24,28,29,26,27,30/E:(2,3)(4,5)(6,7)(8,9)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s7;d6s8;s6;s3d4;s5d12;s8d10;;;s16;s17;;s9;d7;s15s22;s10s16s17;s18s19s21;;;s11;s12;s13s20d26d27;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s23;s28;s29;/rC:-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-1.817,-.5638,0;-3.303,-1.9101,0;1.6756,-2.0864,0;-1.6065,-1.5467,0;.8674,3.5126,0;.8674,-1.4976,0;-2.3505,-2.2149,0;-3.5135,-.9272,0;.8674,5.523,0;-2.7716,-.2491,0;.0579,-2.0873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,7.523,0;.8674,2.5126,0;1.371,-3.0393,0;.3664,-3.0402,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,6.523,0;1.8674,6.523,0;-2.1411,-3.1927,0;-4.4659,-.6225,0;.8674,6.523,0;-2.981,.7288,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-1.4449,-.2298,0;-3.6736,-2.2458,0;2.1509,-1.9311,0;-.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;.3674,7.523,0;1.3674,7.523,0;.8674,8.023,0;1.3674,2.5126,0;.3674,2.5126,0;.0725,-3.4447,0;-1.6653,-3.3465,0;-4.836,-.9587,0;
Duplicates	DB06957_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06957_p0.sdf