CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07256 (6661)

Formula C₁₈H₁₄ClN₅O₃

MW 383.79

InChIKey ZVQZIVCQLFGXFZ-GJCIOOLPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 4.2911

PSA 111.39

MR 100.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.0256

PM7_Total_Energy_ev -4482.10786

PM7_Electronic_Energy_ev -35879.10394

PM7_Dipole_Debye 4.57466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 342.74

PM7_COSMO_Volue_cubic_ang 415.36

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.0481003035669114

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

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

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

InChI 1/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)/f/h22-23H,20H2

InChI_3D 1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

AuxInfo 1/1/N:1,2,3,5,4,6,8,7,18,9,10,14,12,15,11,13,17,16,27,21,19,23,22,20,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2d7;d3s7;;s4;s11d12;s5d11;s6;;s9;;s8d16;d15s16;s17;s11s15;s10s16;d17;s12s18;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;s21;s22;s23;/rC:1.742,4.018,0;2.611,4.513,0;1.7391,3.0128,0;3.475,-3.0044,0;2.6008,-3.5017,0;;3.4741,3.0078,0;0,1.0051,0;3.477,4.013,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;4.3438,4.5117,0;3.8093,-.4049,0;.8674,1.5126,0;1.7348,0,0;5.2091,4.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3452,5.5117,0;4.2183,-1.3252,0;2.8076,-.5097,0;.863,-3.4966,0;1.3101,4.2699,0;2.6124,5.013,0;1.3047,2.7653,0;3.9078,-3.2546,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9071,2.7578,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;5.2084,3.5105,0;5.6424,4.2599,0;.4344,-1.7476,0;3.0346,1.2513,0;

Duplicates DB07256

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.sdf

Formula	C₁₈H₁₄ClN₅O₃
MW	383.79
InChIKey	ZVQZIVCQLFGXFZ-GJCIOOLPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	4.2911
PSA	111.39
MR	100.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.0256
PM7_Total_Energy_ev	-4482.10786
PM7_Electronic_Energy_ev	-35879.10394
PM7_Dipole_Debye	4.57466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	342.74
PM7_COSMO_Volue_cubic_ang	415.36
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.0481003035669114
OPENEYE_Name	3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzamide
SMILES	c1cc(cc(c1)Nc2nccc(n2)Nc3c4c(ccc3Cl)OCO4)C(=O)N
Canonical_SMILES	Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)C(=O)N)OCO2
InChI	1/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)/f/h22-23H,20H2
InChI_3D	1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
AuxInfo	1/1/N:1,2,3,5,4,6,8,7,18,9,10,14,12,15,11,13,17,16,27,21,19,23,22,20,24,25,26/F:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2d7;d3s7;;s4;s11d12;s5d11;s6;;s9;;s8d16;d15s16;s17;s11s15;s10s16;d17;s12s18;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s21;s21;s22;s23;/rC:1.742,4.018,0;2.611,4.513,0;1.7391,3.0128,0;3.475,-3.0044,0;2.6008,-3.5017,0;;3.4741,3.0078,0;0,1.0051,0;3.477,4.013,0;2.6052,2.5026,0;1.7334,-1.9976,0;3.4697,-1.9987,0;2.5978,-1.4947,0;1.7301,-2.9983,0;.8674,-.4976,0;1.7348,1.0051,0;4.3438,4.5117,0;3.8093,-.4049,0;.8674,1.5126,0;1.7348,0,0;5.2091,4.0105,0;.8674,-1.4976,0;2.6023,1.5026,0;4.3452,5.5117,0;4.2183,-1.3252,0;2.8076,-.5097,0;.863,-3.4966,0;1.3101,4.2699,0;2.6124,5.013,0;1.3047,2.7653,0;3.9078,-3.2546,0;2.5991,-4.0016,0;-.4327,-.2506,0;3.9071,2.7578,0;-.4337,1.2538,0;4.285,-.2507,0;3.7057,.0842,0;5.2084,3.5105,0;5.6424,4.2599,0;.4344,-1.7476,0;3.0346,1.2513,0;
Duplicates	DB07256
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07256.sdf