CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06700_s0_p7 (6020)

Formula C₁₆H₂₆NO₂

MW 264.39

InChIKey KYYIDSXMWOZKMP-LKVZSPPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.3155

PSA 44.9

MR 79.9335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.09288

PM7_Total_Energy_ev -3087.36371

PM7_Electronic_Energy_ev -24166.86585

PM7_Dipole_Debye 10.2471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.14

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 299.14

PM7_COSMO_Volue_cubic_ang 355.31

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 12.14

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -7.9385

PM7_Electronigativity_ev 7.9385

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 7.499676573842676

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

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

Canonical_SMILES OC1(CCCCC1)[C@H](c1ccc(cc1)O)C[NH+](C)C

InChI 1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/p+1/fC16H26NO2/h17H/q+1

InChI_3D 1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,7,8,9,1,2,3,4,10,11,15,5,6,16,12,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s6;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s17;/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;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;-1.5802,-.7645,0;-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,-2.25,0;1,-1.25,0;0,-2.25,0;-.433,3.2604,0;-1.1111,-.5917,0;2,-1.25,0;

Duplicates DB06700_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.sdf

Formula	C₁₆H₂₆NO₂
MW	264.39
InChIKey	KYYIDSXMWOZKMP-LKVZSPPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.3155
PSA	44.9
MR	79.9335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.09288
PM7_Total_Energy_ev	-3087.36371
PM7_Electronic_Energy_ev	-24166.86585
PM7_Dipole_Debye	10.2471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.14
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	299.14
PM7_COSMO_Volue_cubic_ang	355.31
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	12.14
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-7.9385
PM7_Electronigativity_ev	7.9385
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	7.499676573842676
OPENEYE_Name	[(2~{R})-2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCCC2)O)C[NH+](C)C)O
Canonical_SMILES	OC1(CCCCC1)[C@H](c1ccc(cc1)O)C[NH+](C)C
InChI	1/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/p+1/fC16H26NO2/h17H/q+1
InChI_3D	1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,7,8,9,1,2,3,4,10,11,15,5,6,16,12,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s6;s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;s19;s17;/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;1,-1.75,0;0,-1.75,0;2,-1.75,0;0,3.0104,0;-1.5802,-.7645,0;-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,-2.25,0;1,-1.25,0;0,-2.25,0;-.433,3.2604,0;-1.1111,-.5917,0;2,-1.25,0;
Duplicates	DB06700_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06700_s0_p7.sdf