CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08142_p0_t1 (7705)

Formula C₁₆H₁₈Cl₂N₅O₂

MW 383.26

InChIKey OVPNQJVDAFNBDN-SMMUOCBWNA-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 2.4

logP 3.4575

PSA 103.49

MR 100.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.22292

PM7_Total_Energy_ev -4256.45293

PM7_Electronic_Energy_ev -32446.47756

PM7_Dipole_Debye 33.28011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.151

PM7_LUMO_Energy_ev -4.063

PM7_COSMO_Area_square_ang 366.9

PM7_COSMO_Volue_cubic_ang 423.65

PM7_Electron_Affinity_ev 4.063

PM7_Ionization_Energy_ev 11.151

PM7_Energy_Gap_ev 7.088

PM7_Global_Hardness_ev 3.544

PM7_Global_Softness_ev 0.28216704288939054

PM7_Chemical_Potential_ev -7.607

PM7_Electronigativity_ev 7.607

PM7_Back_Donation_Energy_ev -0.886

PM7_Electrophilicity_ev 8.164002398419864

OPENEYE_Name 4-[(2,6-dichlorobenzoyl)amino]-~{N}-piperidin-1-ium-4-yl-1~{H}-pyrazole-5-carboxamide

SMILES c1cc(c(c(c1)Cl)C(=O)Nc2cn[nH]c2C(=O)NC3CC[NH2+]CC3)Cl

Canonical_SMILES O=C(c1[nH]ncc1NC(=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/h19,21-23H/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:1,2,3,12,13,14,15,4,16,7,8,6,5,9,10,11,24,25,21,17,20,19,18,22,23/E:(2,3)(4,5)(6,7)(10,11)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;s5;s9;;;s12;s13;s12s13;d4;s9s17;s6s10;s11s16;s14s15;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;/rC:-2.6732,-6.5145,0;-1.8821,-7.1262,0;-2.5354,-5.5188,0;2.0265,-4.5484,0;-.8167,-5.7567,0;1.1783,-4.0189,0;-.9546,-6.7524,0;-1.6064,-5.1348,0;1.4227,-3.0477,0;.1108,-5.3829,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7965,-3.9097,0;2.4218,-2.9776,0;.2508,-4.3927,0;1.1236,-1.3417,0;0,2.0104,0;.8982,-5.9992,0;-.2043,-2.4537,0;-.1662,-7.3675,0;-1.4693,-4.1443,0;-3.1361,-6.7035,0;-1.9506,-7.6215,0;-2.9309,-5.213,0;2.0601,-5.0473,0;-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;2.6871,-2.5538,0;-.1429,-4.0846,0;1.6161,-1.2553,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB08142_p0_t1;DB08142_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.sdf

Formula	C₁₆H₁₈Cl₂N₅O₂
MW	383.26
InChIKey	OVPNQJVDAFNBDN-SMMUOCBWNA-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	2.4
logP	3.4575
PSA	103.49
MR	100.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.22292
PM7_Total_Energy_ev	-4256.45293
PM7_Electronic_Energy_ev	-32446.47756
PM7_Dipole_Debye	33.28011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.151
PM7_LUMO_Energy_ev	-4.063
PM7_COSMO_Area_square_ang	366.9
PM7_COSMO_Volue_cubic_ang	423.65
PM7_Electron_Affinity_ev	4.063
PM7_Ionization_Energy_ev	11.151
PM7_Energy_Gap_ev	7.088
PM7_Global_Hardness_ev	3.544
PM7_Global_Softness_ev	0.28216704288939054
PM7_Chemical_Potential_ev	-7.607
PM7_Electronigativity_ev	7.607
PM7_Back_Donation_Energy_ev	-0.886
PM7_Electrophilicity_ev	8.164002398419864
OPENEYE_Name	4-[(2,6-dichlorobenzoyl)amino]-~{N}-piperidin-1-ium-4-yl-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(c(c(c1)Cl)C(=O)Nc2cn[nH]c2C(=O)NC3CC[NH2+]CC3)Cl
Canonical_SMILES	O=C(c1[nH]ncc1NC(=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/h19,21-23H/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:1,2,3,12,13,14,15,4,16,7,8,6,5,9,10,11,24,25,21,17,20,19,18,22,23/E:(2,3)(4,5)(6,7)(10,11)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNN+OOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s4;s2d5;d3s5;d6;s5;s9;;;s12;s13;s12s13;d4;s9s17;s6s10;s11s16;s14s15;d10;d11;s7;s8;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s19;s20;s21;s21;/rC:-2.6732,-6.5145,0;-1.8821,-7.1262,0;-2.5354,-5.5188,0;2.0265,-4.5484,0;-.8167,-5.7567,0;1.1783,-4.0189,0;-.9546,-6.7524,0;-1.6064,-5.1348,0;1.4227,-3.0477,0;.1108,-5.3829,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.7965,-3.9097,0;2.4218,-2.9776,0;.2508,-4.3927,0;1.1236,-1.3417,0;0,2.0104,0;.8982,-5.9992,0;-.2043,-2.4537,0;-.1662,-7.3675,0;-1.4693,-4.1443,0;-3.1361,-6.7035,0;-1.9506,-7.6215,0;-2.9309,-5.213,0;2.0601,-5.0473,0;-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;2.6871,-2.5538,0;-.1429,-4.0846,0;1.6161,-1.2553,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB08142_p0_t1;DB08142_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08142_p0_t1.sdf