CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05805_p0 (5571)

Formula C₁₆H₂₁Cl₂NO

MW 314.25

InChIKey PGYDXVBZYKQYCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 3

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 4.18

logP 4.144

PSA 12.47

MR 88.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.26274

PM7_Total_Energy_ev -3263.77789

PM7_Electronic_Energy_ev -24786.65155

PM7_Dipole_Debye 5.36291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 320.51

PM7_COSMO_Volue_cubic_ang 370.95

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.6675861618798957

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

SMILES c1cc(c(cc1C2CC3CCC(C2COC)N3C)Cl)Cl

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

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/t11-,12+,13+,16+/m0/s1

AuxInfo 1/0/N:14,15,1,7,2,8,3,9,16,4,12,10,11,5,6,13,19,20,17,18/rA:41cCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-.9315,-2.7951,0;-1.9183,-2.6334,0;-1.5058,-3.2076,0;-.608,-.8214,0;-1.5949,-.6597,0;

Duplicates DB05805_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.sdf

Formula	C₁₆H₂₁Cl₂NO
MW	314.25
InChIKey	PGYDXVBZYKQYCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	3
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	4.18
logP	4.144
PSA	12.47
MR	88.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.26274
PM7_Total_Energy_ev	-3263.77789
PM7_Electronic_Energy_ev	-24786.65155
PM7_Dipole_Debye	5.36291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	320.51
PM7_COSMO_Volue_cubic_ang	370.95
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.6675861618798957
OPENEYE_Name	(1~{R},2~{R},3~{S},5~{S},8~{S})-3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILES	c1cc(c(cc1C2CC3CCC(C2COC)N3C)Cl)Cl
Canonical_SMILES	COC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(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
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/t11-,12+,13+,16+/m0/s1
AuxInfo	1/0/N:14,15,1,7,2,8,3,9,16,4,12,10,11,5,6,13,19,20,17,18/rA:41cCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-1.5725,4.8727,0;-2.1187,5.3217,0;-.9315,-2.7951,0;-1.9183,-2.6334,0;-1.5058,-3.2076,0;-.608,-.8214,0;-1.5949,-.6597,0;
Duplicates	DB05805_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05805_p0.sdf