CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04857_p7 (5202)

Formula C₁₆H₂₁Cl₂N₂O

MW 328.26

InChIKey NRLIFEGHTNUYFL-QOUYKVGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 4.344

PSA 26.03

MR 93.0067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.67245

PM7_Total_Energy_ev -3442.26596

PM7_Electronic_Energy_ev -26429.71314

PM7_Dipole_Debye 15.8952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.133

PM7_LUMO_Energy_ev -3.619

PM7_COSMO_Area_square_ang 333.15

PM7_COSMO_Volue_cubic_ang 384.94

PM7_Electron_Affinity_ev 3.619

PM7_Ionization_Energy_ev 12.133

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -7.876

PM7_Electronigativity_ev 7.876

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 7.285808785529715

OPENEYE_Name (~{E})-1-[(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]-~{N}-methoxy-methanimine

SMILES c1cc(c(cc1C2CC3CCC(C2C=NOC)[NH+]3C)Cl)Cl

Canonical_SMILES CO/N=C/[C@@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)c1ccc(c(c1)Cl)Cl

InChI 1/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/p+1/fC16H21Cl2N2O/h20H/q+1

InChI_3D 1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/p+1/b19-9+/t11-,12+,13+,16+/m0/s1

AuxInfo 1/1/N:15,16,1,8,2,9,3,10,7,4,13,11,12,5,6,14,20,21,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s4s10;s7s11;s8s10;s9s12;;;w7;s13s14s15;s16s17;s5;s6;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:1.6186,.6186,0;2.6069,.4657,0;1.3485,-1.0954,0;.9876,-.1572,0;2.9678,-.4725,0;2.3404,-1.2578,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-3.1341,-2.4341,0;-2.0369,-1.0939,0;-1.9728,3.8288,0;-2.1987,-2.0807,0;3.956,-.6253,0;2.6994,-2.1911,0;1.4391,1.0853,0;2.9207,.855,0;1.0329,-1.4832,0;-.7146,-1.0573,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-3.3108,-1.9664,0;-2.9575,-2.9018,0;-3.6019,-2.6108,0;-1.5826,4.1415,0;

Duplicates DB04857_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.sdf

Formula	C₁₆H₂₁Cl₂N₂O
MW	328.26
InChIKey	NRLIFEGHTNUYFL-QOUYKVGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	4.344
PSA	26.03
MR	93.0067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.67245
PM7_Total_Energy_ev	-3442.26596
PM7_Electronic_Energy_ev	-26429.71314
PM7_Dipole_Debye	15.8952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.133
PM7_LUMO_Energy_ev	-3.619
PM7_COSMO_Area_square_ang	333.15
PM7_COSMO_Volue_cubic_ang	384.94
PM7_Electron_Affinity_ev	3.619
PM7_Ionization_Energy_ev	12.133
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-7.876
PM7_Electronigativity_ev	7.876
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	7.285808785529715
OPENEYE_Name	(~{E})-1-[(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-2-yl]-~{N}-methoxy-methanimine
SMILES	c1cc(c(cc1C2CC3CCC(C2C=NOC)[NH+]3C)Cl)Cl
Canonical_SMILES	CO/N=C/[C@@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)c1ccc(c(c1)Cl)Cl
InChI	1/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/p+1/fC16H21Cl2N2O/h20H/q+1
InChI_3D	1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/p+1/b19-9+/t11-,12+,13+,16+/m0/s1
AuxInfo	1/1/N:15,16,1,8,2,9,3,10,7,4,13,11,12,5,6,14,20,21,17,18,19/F:m/rA:42cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;;s4s10;s7s11;s8s10;s9s12;;;w7;s13s14s15;s16s17;s5;s6;s1;s2;s3;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;/rC:1.6186,.6186,0;2.6069,.4657,0;1.3485,-1.0954,0;.9876,-.1572,0;2.9678,-.4725,0;2.3404,-1.2578,0;-1.1014,-.7406,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;-3.1341,-2.4341,0;-2.0369,-1.0939,0;-1.9728,3.8288,0;-2.1987,-2.0807,0;3.956,-.6253,0;2.6994,-2.1911,0;1.4391,1.0853,0;2.9207,.855,0;1.0329,-1.4832,0;-.7146,-1.0573,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.2476,-.4344,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-3.3108,-1.9664,0;-2.9575,-2.9018,0;-3.6019,-2.6108,0;-1.5826,4.1415,0;
Duplicates	DB04857_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04857_p7.sdf