CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08142_p7_t0 (7706)

Formula C₁₆H₁₈Cl₂N₅O₂

MW 383.26

InChIKey OVPNQJVDAFNBDN-XWPUVDKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 3.4575

PSA 103.49

MR 100.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.28423

PM7_Total_Energy_ev -4256.69481

PM7_Electronic_Energy_ev -32588.17843

PM7_Dipole_Debye 28.33831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.206

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 364.26

PM7_COSMO_Volue_cubic_ang 417.28

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 11.206

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.481

PM7_Electronigativity_ev 7.481

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.512128993288591

OPENEYE_Name 4-[(2,6-dichlorobenzoyl)amino]-~{N}-piperidin-1-ium-4-yl-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CC[NH2+]CC3)Cl

Canonical_SMILES O=C(c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NC1CC[NH2+]CC1

InChI 1/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/fC16H18Cl2N5O2/h19-22H/q+1

InChI_3D 1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1

AuxInfo 1/1/N:1,2,3,12,13,14,15,4,16,7,8,6,5,9,10,11,24,25,19,18,21,20,17,22,23/E:(2,3)(4,5)(6,7)(10,11)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;s5;s9;;;s12;s13;s12s13;d9;s4s17;s14s15;s6s10;s11s16;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s19;/rC:5.5469,.3834,0;6.0119,-.502,0;4.5424,.4207,0;2.7947,-3.9047,0;4.478,-1.3131,0;2.42,-2.9759,0;5.4825,-1.3504,0;4.0028,-.4274,0;1.4227,-3.0477,0;3.9487,-2.1616,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;2.9493,-2.1274,0;1.1236,-1.3417,0;4.4189,-3.0442,0;-.2043,-2.4537,0;5.9513,-2.2337,0;3.0035,-.3903,0;5.8134,.8064,0;6.5115,-.5205,0;4.3099,.8634,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0639,-5.0486,0;-.3221,2.3928,0;2.7143,-1.6861,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates DB08142_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.sdf

Formula	C₁₆H₁₈Cl₂N₅O₂
MW	383.26
InChIKey	OVPNQJVDAFNBDN-XWPUVDKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	3.4575
PSA	103.49
MR	100.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.28423
PM7_Total_Energy_ev	-4256.69481
PM7_Electronic_Energy_ev	-32588.17843
PM7_Dipole_Debye	28.33831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.206
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	364.26
PM7_COSMO_Volue_cubic_ang	417.28
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	11.206
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.481
PM7_Electronigativity_ev	7.481
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.512128993288591
OPENEYE_Name	4-[(2,6-dichlorobenzoyl)amino]-~{N}-piperidin-1-ium-4-yl-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CC[NH2+]CC3)Cl
Canonical_SMILES	O=C(c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NC1CC[NH2+]CC1
InChI	1/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1/fC16H18Cl2N5O2/h19-22H/q+1
InChI_3D	1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)/p+1
AuxInfo	1/1/N:1,2,3,12,13,14,15,4,16,7,8,6,5,9,10,11,24,25,19,18,21,20,17,22,23/E:(2,3)(4,5)(6,7)(10,11)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNN+NNOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;s5;s9;;;s12;s13;s12s13;d9;s4s17;s14s15;s6s10;s11s16;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s19;/rC:5.5469,.3834,0;6.0119,-.502,0;4.5424,.4207,0;2.7947,-3.9047,0;4.478,-1.3131,0;2.42,-2.9759,0;5.4825,-1.3504,0;4.0028,-.4274,0;1.4227,-3.0477,0;3.9487,-2.1616,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1768,-4.0174,0;2.0286,-4.5499,0;0,2.0104,0;2.9493,-2.1274,0;1.1236,-1.3417,0;4.4189,-3.0442,0;-.2043,-2.4537,0;5.9513,-2.2337,0;3.0035,-.3903,0;5.8134,.8064,0;6.5115,-.5205,0;4.3099,.8634,0;3.2799,-4.0253,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.0639,-5.0486,0;-.3221,2.3928,0;2.7143,-1.6861,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	DB08142_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p7_t0.sdf