CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06156_p0 (5679)

Formula C₁₇H₂₃Cl₂NO

MW 328.28

InChIKey VCVWXKKWDOJNIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.5341

PSA 12.47

MR 93.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.28007

PM7_Total_Energy_ev -3413.81755

PM7_Electronic_Energy_ev -26710.36921

PM7_Dipole_Debye 5.36947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 340.01

PM7_COSMO_Volue_cubic_ang 391.69

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 2.655990617577197

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

SMILES c1cc(c(cc1C2CC3CCC(C2COCC)N3C)Cl)Cl

Canonical_SMILES CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(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

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/t12-,13+,14+,17+/m0/s1

AuxInfo 1/0/N:14,15,17,1,7,2,8,3,9,16,4,12,10,11,5,6,13,20,21,18,19/rA:44cCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.9183,-2.6334,0;-.9315,-2.7951,0;

Duplicates DB06156_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.sdf

Formula	C₁₇H₂₃Cl₂NO
MW	328.28
InChIKey	VCVWXKKWDOJNIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.5341
PSA	12.47
MR	93.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.28007
PM7_Total_Energy_ev	-3413.81755
PM7_Electronic_Energy_ev	-26710.36921
PM7_Dipole_Debye	5.36947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	340.01
PM7_COSMO_Volue_cubic_ang	391.69
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	2.655990617577197
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILES	c1cc(c(cc1C2CC3CCC(C2COCC)N3C)Cl)Cl
Canonical_SMILES	CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(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
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/t12-,13+,14+,17+/m0/s1
AuxInfo	1/0/N:14,15,17,1,7,2,8,3,9,16,4,12,10,11,5,6,13,20,21,18,19/rA:44cCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.9183,-2.6334,0;-.9315,-2.7951,0;
Duplicates	DB06156_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06156_p0.sdf