CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00285_s0_p7 (248)

Formula C₁₇H₂₈NO₂

MW 278.41

InChIKey PNVNVHUZROJLTJ-OWLRPWFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 1.6185

PSA 33.9

MR 84.4025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.92845

PM7_Total_Energy_ev -3236.93233

PM7_Electronic_Energy_ev -26077.74875

PM7_Dipole_Debye 10.25458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.797

PM7_LUMO_Energy_ev -3.648

PM7_COSMO_Area_square_ang 318.67

PM7_COSMO_Volue_cubic_ang 376.6

PM7_Electron_Affinity_ev 3.648

PM7_Ionization_Energy_ev 11.797

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -7.7225

PM7_Electronigativity_ev 7.7225

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 7.318322033378329

OPENEYE_Name [(2~{R})-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1C(C2(CCCCC2)O)C[NH+](C)C)OC

Canonical_SMILES COc1ccc(cc1)[C@@H](C1(O)CCCCC1)C[NH+](C)C

InChI 1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1/fC17H28NO2/h18H/q+1

InChI_3D 1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.2875,-3.0453,0;-2.3481,-3.3882,0;-3.466,-2.0613,0;-1.5794,-2.7406,0;-2.6972,-1.4137,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;-1.5802,-.7645,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,-3.0468,0;-3.3738,-3.5378,0;-2.5981,-3.8212,0;-1.9648,-3.7092,0;-3.7172,-1.629,0;-3.9351,-2.2341,0;-1.3294,-3.1736,0;-1.1092,-2.5705,0;-2.4498,-.9792,0;-3.0815,-1.0938,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1111,-.5917,0;2,-1.25,0;

Duplicates DB00285_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.sdf

Formula	C₁₇H₂₈NO₂
MW	278.41
InChIKey	PNVNVHUZROJLTJ-OWLRPWFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	1.6185
PSA	33.9
MR	84.4025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.92845
PM7_Total_Energy_ev	-3236.93233
PM7_Electronic_Energy_ev	-26077.74875
PM7_Dipole_Debye	10.25458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.797
PM7_LUMO_Energy_ev	-3.648
PM7_COSMO_Area_square_ang	318.67
PM7_COSMO_Volue_cubic_ang	376.6
PM7_Electron_Affinity_ev	3.648
PM7_Ionization_Energy_ev	11.797
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-7.7225
PM7_Electronigativity_ev	7.7225
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	7.318322033378329
OPENEYE_Name	[(2~{R})-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCCC2)O)C[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H](C1(O)CCCCC1)C[NH+](C)C
InChI	1/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1/fC17H28NO2/h18H/q+1
InChI_3D	1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:13,14,15,7,8,9,1,2,3,4,10,11,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3.2875,-3.0453,0;-2.3481,-3.3882,0;-3.466,-2.0613,0;-1.5794,-2.7406,0;-2.6972,-1.4137,0;-1.75,-1.75,0;2,-2.75,0;3,-1.75,0;-.866,3.5104,0;1,-1.75,0;0,-1.75,0;2,-1.75,0;-1.5802,-.7645,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.7875,-3.0468,0;-3.3738,-3.5378,0;-2.5981,-3.8212,0;-1.9648,-3.7092,0;-3.7172,-1.629,0;-3.9351,-2.2341,0;-1.3294,-3.1736,0;-1.1092,-2.5705,0;-2.4498,-.9792,0;-3.0815,-1.0938,0;1.5,-2.75,0;2.5,-2.75,0;2,-3.25,0;3,-2.25,0;3,-1.25,0;3.5,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1,-2.25,0;1,-1.25,0;0,-2.25,0;-1.1111,-.5917,0;2,-1.25,0;
Duplicates	DB00285_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00285_s0_p7.sdf