CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07252 (6657)

Formula C₁₇H₁₄ClN₅O₄S

MW 419.84

InChIKey TZHCXOMEOHEZDX-JFRKDZMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.33

logP 4.9204

PSA 136.84

MR 103.187

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.84493

PM7_Total_Energy_ev -4830.86946

PM7_Electronic_Energy_ev -39647.10304

PM7_Dipole_Debye 4.25632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 349.14

PM7_COSMO_Volue_cubic_ang 435.71

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.8929600448095596

OPENEYE_Name 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

SMILES c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4

Canonical_SMILES Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)OCO2

InChI 1/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)/f/h21-22H,19H2

InChI_3D 1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)

AuxInfo 1/1/N:1,2,4,5,3,6,8,7,17,9,13,14,11,15,10,12,16,28,20,18,22,21,19,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s2d7;;s3;s10d11;d4s7;s5d10;s6;;;s8d16;d15s16;;s10s15;s9s16;;;s11s17;s12s17;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s20;s20;s21;s22;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.475,-3.0044,0;2.6111,4.5077,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;3.4838,4.0091,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;.8674,1.5126,0;1.7348,0,0;5.2173,5.0066,0;.8674,-1.4976,0;2.6023,1.5026,0;4.8493,3.6411,0;3.8518,5.3746,0;4.2183,-1.3252,0;2.8076,-.5097,0;4.3505,4.5078,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;3.9078,-3.2546,0;2.6103,5.0077,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;5.6499,4.7559,0;5.218,5.5066,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB07252

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.sdf

Formula	C₁₇H₁₄ClN₅O₄S
MW	419.84
InChIKey	TZHCXOMEOHEZDX-JFRKDZMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.33
logP	4.9204
PSA	136.84
MR	103.187
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.84493
PM7_Total_Energy_ev	-4830.86946
PM7_Electronic_Energy_ev	-39647.10304
PM7_Dipole_Debye	4.25632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	349.14
PM7_COSMO_Volue_cubic_ang	435.71
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.8929600448095596
OPENEYE_Name	3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)N)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4
Canonical_SMILES	Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)N)OCO2
InChI	1/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)/f/h21-22H,19H2
InChI_3D	1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
AuxInfo	1/1/N:1,2,4,5,3,6,8,7,17,9,13,14,11,15,10,12,16,28,20,18,22,21,19,23,24,25,26,27/E:(24,25)/F:m/E:m/CRV:28.6/rA:42nCCCCCCCCCCCCCCCCCNNNNNOOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s2d7;;s3;s10d11;d4s7;s5d10;s6;;;s8d16;d15s16;;s10s15;s9s16;;;s11s17;s12s17;s13s20d23d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s20;s20;s21;s22;/rC:1.7398,4.0064,0;1.7413,3.0064,0;3.475,-3.0044,0;2.6111,4.5077,0;2.6008,-3.5017,0;;3.4764,3.0039,0;0,1.0051,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;3.4838,4.0091,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;3.8093,-.4049,0;.8674,1.5126,0;1.7348,0,0;5.2173,5.0066,0;.8674,-1.4976,0;2.6023,1.5026,0;4.8493,3.6411,0;3.8518,5.3746,0;4.2183,-1.3252,0;2.8076,-.5097,0;4.3505,4.5078,0;.863,-3.4966,0;1.3068,4.2564,0;1.3079,2.757,0;3.9078,-3.2546,0;2.6103,5.0077,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9083,2.752,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;5.6499,4.7559,0;5.218,5.5066,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB07252
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07252.sdf