CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03807 (4096)

Formula C₁₄H₁₅ClN₂O₂

MW 278.74

InChIKey XQCKNCFQOJFQFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.3192

PSA 44.12

MR 74.5925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.60699

PM7_Total_Energy_ev -3151.33456

PM7_Electronic_Energy_ev -21174.17705

PM7_Dipole_Debye 2.22433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 295.91

PM7_COSMO_Volue_cubic_ang 322.18

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.463

PM7_Global_Hardness_ev 4.2315

PM7_Global_Softness_ev 0.23632281696797827

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -1.057875

PM7_Electrophilicity_ev 3.0715706309819213

OPENEYE_Name ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate

SMILES c1ccc(c(c1)n2c(c(c(n2)C)C(=O)OCC)C)Cl

Canonical_SMILES CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl

InChI 1/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

InChI_3D 1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

AuxInfo 1/0/N:13,11,12,14,2,1,4,3,8,9,7,6,5,10,19,15,16,17,18/rA:34nCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;d10;s10s14;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;3.4313,2.5438,0;;2.2648,1.2595,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;3.5389,3.0321,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;

Duplicates DB03807

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.sdf

Formula	C₁₄H₁₅ClN₂O₂
MW	278.74
InChIKey	XQCKNCFQOJFQFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.3192
PSA	44.12
MR	74.5925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.60699
PM7_Total_Energy_ev	-3151.33456
PM7_Electronic_Energy_ev	-21174.17705
PM7_Dipole_Debye	2.22433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	295.91
PM7_COSMO_Volue_cubic_ang	322.18
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.463
PM7_Global_Hardness_ev	4.2315
PM7_Global_Softness_ev	0.23632281696797827
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-1.057875
PM7_Electrophilicity_ev	3.0715706309819213
OPENEYE_Name	ethyl 1-(2-chlorophenyl)-3,5-dimethyl-pyrazole-4-carboxylate
SMILES	c1ccc(c(c1)n2c(c(c(n2)C)C(=O)OCC)C)Cl
Canonical_SMILES	CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl
InChI	1/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChI_3D	1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
AuxInfo	1/0/N:13,11,12,14,2,1,4,3,8,9,7,6,5,10,19,15,16,17,18/rA:34nCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s5;s8;s9;;s13;d8;s6s9s15;d10;s10s14;s7;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:3.9604,.8913,0;4.1754,1.8679,0;3.0089,.5836,0;3.4313,2.5438,0;;2.2648,1.2595,0;2.4722,2.243,0;-.3065,.9518,0;1.0015,0,0;-.5888,-.8082,0;-1.2577,1.2604,0;1.5883,-.8097,0;-1.361,-3.3388,0;-.7722,-2.5306,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;1.732,2.9153,0;4.3305,.5551,0;4.6518,2.0197,0;2.9035,.0949,0;3.5389,3.0321,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.9569,-3.6332,0;-1.7651,-3.0444,0;-1.6554,-3.7429,0;-1.1763,-2.2361,0;-.368,-2.825,0;
Duplicates	DB03807
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03807.sdf