CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12518_p7 (10285)

Formula C₁₅H₂₁Cl₂N₂O₃

MW 348.25

InChIKey WAOQONBSWFLFPE-RNTZPDIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 3.4647

PSA 63

MR 92.4749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.33493

PM7_Total_Energy_ev -3911.77588

PM7_Electronic_Energy_ev -29428.03153

PM7_Dipole_Debye 18.05285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.824

PM7_LUMO_Energy_ev -3.455

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 395.68

PM7_Electron_Affinity_ev 3.455

PM7_Ionization_Energy_ev 11.824

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -7.6395

PM7_Electronigativity_ev 7.6395

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 6.9735882721950055

OPENEYE_Name 3,5-dichloro-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide

SMILES c1c(c(c(c(c1Cl)OC)C(=O)NCC2CCC[NH+]2CC)O)Cl

Canonical_SMILES COc1c(Cl)cc(c(c1C(=O)NC[C@@H]1CCC[N@H+]1CC)O)Cl

InChI 1/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/p+1/fC15H21Cl2N2O3/h18-19H/q+1

InChI_3D 1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/p+1/t9-/m0/s1

AuxInfo 1/1/N:12,13,15,8,9,10,1,14,11,5,6,2,3,4,7,21,22,17,16,19,18,20/F:m/rA:43cCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;;s8;s8;s9;;;s11;s12;s10s11s15;s7s14;d7;s3;s4s13;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s19;s16;/rC:5.1963,5.9317,0;4.1918,4.1963,0;3.6939,5.0636,0;5.197,4.1967,0;4.1911,5.9313,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;6.6947,3.3269,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;2.6939,5.0633,0;5.6947,3.3294,0;3.6895,6.7964,0;6.7043,5.0648,0;5.4448,6.3656,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;6.696,3.8269,0;6.6934,2.8269,0;7.1947,3.3256,0;2.6227,2.216,0;1.7572,2.7169,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.4413,3.7652,0;2.4438,5.4962,0;.835,1.9145,0;

Duplicates DB12518_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.sdf

Formula	C₁₅H₂₁Cl₂N₂O₃
MW	348.25
InChIKey	WAOQONBSWFLFPE-RNTZPDIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	3.4647
PSA	63
MR	92.4749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.33493
PM7_Total_Energy_ev	-3911.77588
PM7_Electronic_Energy_ev	-29428.03153
PM7_Dipole_Debye	18.05285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.824
PM7_LUMO_Energy_ev	-3.455
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	395.68
PM7_Electron_Affinity_ev	3.455
PM7_Ionization_Energy_ev	11.824
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-7.6395
PM7_Electronigativity_ev	7.6395
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	6.9735882721950055
OPENEYE_Name	3,5-dichloro-~{N}-[[(1~{R},2~{S})-1-ethylpyrrolidin-1-ium-2-yl]methyl]-2-hydroxy-6-methoxy-benzamide
SMILES	c1c(c(c(c(c1Cl)OC)C(=O)NCC2CCC[NH+]2CC)O)Cl
Canonical_SMILES	COc1c(Cl)cc(c(c1C(=O)NC[C@@H]1CCC[N@H+]1CC)O)Cl
InChI	1/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/p+1/fC15H21Cl2N2O3/h18-19H/q+1
InChI_3D	1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/p+1/t9-/m0/s1
AuxInfo	1/1/N:12,13,15,8,9,10,1,14,11,5,6,2,3,4,7,21,22,17,16,19,18,20/F:m/rA:43cCCCCCCCCCCCCCCCN+NOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s2;;s8;s8;s9;;;s11;s12;s10s11s15;s7s14;d7;s3;s4s13;s5;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s17;s19;s16;/rC:5.1963,5.9317,0;4.1918,4.1963,0;3.6939,5.0636,0;5.197,4.1967,0;4.1911,5.9313,0;5.7043,5.0644,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3437,3.5823,0;6.6947,3.3269,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;4.1899,2.4643,0;2.6939,5.0633,0;5.6947,3.3294,0;3.6895,6.7964,0;6.7043,5.0648,0;5.4448,6.3656,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;6.696,3.8269,0;6.6934,2.8269,0;7.1947,3.3256,0;2.6227,2.216,0;1.7572,2.7169,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.4413,3.7652,0;2.4438,5.4962,0;.835,1.9145,0;
Duplicates	DB12518_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12518_p7.sdf