CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05805_p7 (5572)

Formula C₁₆H₂₂Cl₂NO

MW 315.26

InChIKey PGYDXVBZYKQYCS-ALIGFCKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 3

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 4.18

logP 4.3582

PSA 13.67

MR 89.3217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.62441

PM7_Total_Energy_ev -3271.11317

PM7_Electronic_Energy_ev -25201.94456

PM7_Dipole_Debye 15.6652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 322.63

PM7_COSMO_Volue_cubic_ang 375.46

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -7.8345

PM7_Electronigativity_ev 7.8345

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 7.119752957893516

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

SMILES c1cc(c(cc1C2CC3CCC(C2COC)[NH+]3C)Cl)Cl

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

InChI 1/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/p+1/fC16H22Cl2NO/h19H/q+1

InChI_3D 1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/p+1/t11-,12+,13+,16+/m0/s1

AuxInfo 1/1/N:14,15,1,7,2,8,3,9,16,4,12,10,11,5,6,13,19,20,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s9;s10;s7s9;s8s11;;;s11;s12s13s14;s15s16;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;-2.8595,4.2911,0;-1.4249,-2.7142,0;-1.1014,-.7406,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.9315,-2.7951,0;-1.9183,-2.6334,0;-1.5058,-3.2076,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.5826,4.1415,0;

Duplicates DB05805_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.sdf

Formula	C₁₆H₂₂Cl₂NO
MW	315.26
InChIKey	PGYDXVBZYKQYCS-ALIGFCKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	3
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	4.18
logP	4.3582
PSA	13.67
MR	89.3217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.62441
PM7_Total_Energy_ev	-3271.11317
PM7_Electronic_Energy_ev	-25201.94456
PM7_Dipole_Debye	15.6652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	322.63
PM7_COSMO_Volue_cubic_ang	375.46
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-7.8345
PM7_Electronigativity_ev	7.8345
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	7.119752957893516
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES	c1cc(c(cc1C2CC3CCC(C2COC)[NH+]3C)Cl)Cl
Canonical_SMILES	COC[C@@H]1[C@H](C[C@H]2[N@@H+]([C@@H]1CC2)C)c1ccc(c(c1)Cl)Cl
InChI	1/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/p+1/fC16H22Cl2NO/h19H/q+1
InChI_3D	1S/C16H21Cl2NO/c1-19-11-4-6-16(19)13(9-20-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,11-13,16H,4,6,8-9H2,1-2H3/p+1/t11-,12+,13+,16+/m0/s1
AuxInfo	1/1/N:14,15,1,7,2,8,3,9,16,4,12,10,11,5,6,13,19,20,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s4s9;s10;s7s9;s8s11;;;s11;s12s13s14;s15s16;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;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;-2.8595,4.2911,0;-1.4249,-2.7142,0;-1.1014,-.7406,0;-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;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;-.9315,-2.7951,0;-1.9183,-2.6334,0;-1.5058,-3.2076,0;-.608,-.8214,0;-1.5949,-.6597,0;-1.5826,4.1415,0;
Duplicates	DB05805_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p7.sdf