CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06156_p7 (5680)

Formula C₁₇H₂₄Cl₂NO

MW 329.29

InChIKey VCVWXKKWDOJNIT-OGFIPHBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.7483

PSA 13.67

MR 94.1287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.04663

PM7_Total_Energy_ev -3421.17607

PM7_Electronic_Energy_ev -27143.68464

PM7_Dipole_Debye 15.45728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.129

PM7_LUMO_Energy_ev -3.495

PM7_COSMO_Area_square_ang 341.71

PM7_COSMO_Volue_cubic_ang 395.98

PM7_Electron_Affinity_ev 3.495

PM7_Ionization_Energy_ev 12.129

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -7.812

PM7_Electronigativity_ev 7.812

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 7.06825851285615

OPENEYE_Name (1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azoniabicyclo[3.2.1]octane

SMILES c1cc(c(cc1C2CC3CCC(C2COCC)[NH+]3C)Cl)Cl

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

InChI 1/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/p+1/fC17H24Cl2NO/h20H/q+1

InChI_3D 1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/p+1/t12-,13+,14+,17+/m0/s1

AuxInfo 1/1/N:14,15,17,1,7,2,8,3,9,16,4,12,10,11,5,6,13,20,21,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s9;s10;s7s9;s8s11;;;s11;s14;s12s13s15;s16s17;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;-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;-1.5866,-3.7011,0;-2.8595,4.2911,0;-1.1014,-.7406,0;-1.4249,-2.7142,0;-1.9728,3.8288,0;-1.2632,-1.7274,0;3.956,-.6253,0;2.6994,-2.1911,0;1.4391,1.0853,0;2.9207,.855,0;1.0329,-1.4832,0;-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;-1.0932,-3.7819,0;-2.0801,-3.6202,0;-1.6675,-4.1945,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.9183,-2.6334,0;-.9315,-2.7951,0;-1.5826,4.1415,0;

Duplicates DB06156_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.sdf

Formula	C₁₇H₂₄Cl₂NO
MW	329.29
InChIKey	VCVWXKKWDOJNIT-OGFIPHBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.7483
PSA	13.67
MR	94.1287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.04663
PM7_Total_Energy_ev	-3421.17607
PM7_Electronic_Energy_ev	-27143.68464
PM7_Dipole_Debye	15.45728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.129
PM7_LUMO_Energy_ev	-3.495
PM7_COSMO_Area_square_ang	341.71
PM7_COSMO_Volue_cubic_ang	395.98
PM7_Electron_Affinity_ev	3.495
PM7_Ionization_Energy_ev	12.129
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-7.812
PM7_Electronigativity_ev	7.812
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	7.06825851285615
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES	c1cc(c(cc1C2CC3CCC(C2COCC)[NH+]3C)Cl)Cl
Canonical_SMILES	CCOC[C@@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)c1ccc(c(c1)Cl)Cl
InChI	1/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/p+1/fC17H24Cl2NO/h20H/q+1
InChI_3D	1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/p+1/t12-,13+,14+,17+/m0/s1
AuxInfo	1/1/N:14,15,17,1,7,2,8,3,9,16,4,12,10,11,5,6,13,20,21,18,19/F:m/rA:45cCCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s9;s10;s7s9;s8s11;;;s11;s14;s12s13s15;s16s17;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;-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;-1.5866,-3.7011,0;-2.8595,4.2911,0;-1.1014,-.7406,0;-1.4249,-2.7142,0;-1.9728,3.8288,0;-1.2632,-1.7274,0;3.956,-.6253,0;2.6994,-2.1911,0;1.4391,1.0853,0;2.9207,.855,0;1.0329,-1.4832,0;-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;-1.0932,-3.7819,0;-2.0801,-3.6202,0;-1.6675,-4.1945,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.9183,-2.6334,0;-.9315,-2.7951,0;-1.5826,4.1415,0;
Duplicates	DB06156_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p7.sdf