CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15492_p7 (12497)

Formula C₁₇H₂₆ClN₂O₃

MW 341.86

InChIKey AADCDMQTJNYOSS-JKXVRHGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

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 3.12

logP 3.3737

PSA 63

MR 97.2379

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.51019

PM7_Total_Energy_ev -3958.57059

PM7_Electronic_Energy_ev -31659.21392

PM7_Dipole_Debye 16.41815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.52

PM7_LUMO_Energy_ev -3.351

PM7_COSMO_Area_square_ang 361.03

PM7_COSMO_Volue_cubic_ang 417.48

PM7_Electron_Affinity_ev 3.351

PM7_Ionization_Energy_ev 11.52

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -7.4355

PM7_Electronigativity_ev 7.4355

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 6.767861457950789

OPENEYE_Name 5-chloro-3-ethyl-~{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)CC

Canonical_SMILES CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl

InChI 1/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/p+1/fC17H26ClN2O3/h19-20H/q+1

InChI_3D 1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/p+1/t12-/m0/s1

AuxInfo 1/1/N:12,13,14,15,17,8,9,10,1,16,3,11,6,2,4,5,7,23,19,18,21,20,22/F:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s2;;s8;s8;s9;;;;s3s12;s11;s13;s10s11s17;s7s16;d7;s4;s5s14;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;s18;/rC:4.0727,7.4486,0;3.0684,5.7131,0;4.5731,6.5768,0;4.0684,5.7135,0;2.568,6.5849,0;3.0676,7.457,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5731,6.5689,0;-1.3437,3.5823,0;1.0676,7.4502,0;5.5731,6.5728,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;4.5662,4.8462,0;1.568,6.5844,0;2.5698,8.3243,0;4.3251,7.8802,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.5751,7.0689,0;6.5711,6.0689,0;7.0731,6.5669,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.6347,7.2001,0;1.5005,7.7004,0;.8174,7.8831,0;5.5751,7.0728,0;5.5711,6.0728,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;5.0662,4.8449,0;.835,1.9145,0;

Duplicates DB15492_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.sdf

Formula	C₁₇H₂₆ClN₂O₃
MW	341.86
InChIKey	AADCDMQTJNYOSS-JKXVRHGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
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	3.12
logP	3.3737
PSA	63
MR	97.2379
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.51019
PM7_Total_Energy_ev	-3958.57059
PM7_Electronic_Energy_ev	-31659.21392
PM7_Dipole_Debye	16.41815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.52
PM7_LUMO_Energy_ev	-3.351
PM7_COSMO_Area_square_ang	361.03
PM7_COSMO_Volue_cubic_ang	417.48
PM7_Electron_Affinity_ev	3.351
PM7_Ionization_Energy_ev	11.52
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-7.4355
PM7_Electronigativity_ev	7.4355
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	6.767861457950789
OPENEYE_Name	5-chloro-3-ethyl-~{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)CC
Canonical_SMILES	CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl
InChI	1/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/p+1/fC17H26ClN2O3/h19-20H/q+1
InChI_3D	1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/p+1/t12-/m0/s1
AuxInfo	1/1/N:12,13,14,15,17,8,9,10,1,16,3,11,6,2,4,5,7,23,19,18,21,20,22/F:m/rA:49cCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;s2;;s8;s8;s9;;;;s3s12;s11;s13;s10s11s17;s7s16;d7;s4;s5s14;s6;s1;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s21;s18;/rC:4.0727,7.4486,0;3.0684,5.7131,0;4.5731,6.5768,0;4.0684,5.7135,0;2.568,6.5849,0;3.0676,7.457,0;2.1918,4.1985,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.5731,6.5689,0;-1.3437,3.5823,0;1.0676,7.4502,0;5.5731,6.5728,0;2.1899,2.4664,0;-.673,2.8406,0;.5008,1.5426,0;2.6908,3.3319,0;1.1918,4.1995,0;4.5662,4.8462,0;1.568,6.5844,0;2.5698,8.3243,0;4.3251,7.8802,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.5751,7.0689,0;6.5711,6.0689,0;7.0731,6.5669,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;.6347,7.2001,0;1.5005,7.7004,0;.8174,7.8831,0;5.5751,7.0728,0;5.5711,6.0728,0;1.7572,2.7169,0;2.6227,2.216,0;-.3021,3.1759,0;-1.0438,2.5052,0;3.1908,3.3314,0;5.0662,4.8449,0;.835,1.9145,0;
Duplicates	DB15492_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15492_p7.sdf