CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06204_p7 (5719)

Formula C₁₄H₂₄NO

MW 222.35

InChIKey KWTWDQCKEHXFFR-HWWXNTFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 1.6664

PSA 24.67

MR 71.2337

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.24756

PM7_Total_Energy_ev -2519.01037

PM7_Electronic_Energy_ev -18381.70779

PM7_Dipole_Debye 13.0829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.905

PM7_LUMO_Energy_ev -3.939

PM7_COSMO_Area_square_ang 273.92

PM7_COSMO_Volue_cubic_ang 320.28

PM7_Electron_Affinity_ev 3.939

PM7_Ionization_Energy_ev 11.905

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -7.922

PM7_Electronigativity_ev 7.922

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 7.878243032889782

OPENEYE_Name [(2~{R},3~{R})-3-(3-hydroxyphenyl)-2-methyl-pentyl]-dimethyl-ammonium

SMILES c1cc(cc(c1)O)C(CC)C(C)C[NH+](C)C

Canonical_SMILES CC[C@H]([C@H](C[NH+](C)C)C)c1cccc(c1)O

InChI 1/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/p+1/fC14H24NO/h15H/q+1

InChI_3D 1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/p+1/t11-,14+/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,3,4,12,14,5,6,13,15,16/E:(3,4)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;;s5s11;s8s12s13;s9s10s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7353,1.7268,0;2.0968,-1.3703,0;1.0943,-3.1009,0;-.2722,-3.465,0;2.2341,.8615,0;.7303,-1.7344,0;1.7328,-.0038,0;1.2315,-.8691,0;.229,-2.5997,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.168,1.4762,0;2.3027,1.9775,0;2.9859,2.1595,0;2.3475,-.9377,0;1.8462,-1.803,0;2.5295,-1.6209,0;1.345,-2.6683,0;.8437,-3.5336,0;1.527,-3.3515,0;.1604,-3.7156,0;-.5229,-3.8976,0;-.7049,-3.2143,0;1.8014,1.1122,0;2.6667,.6109,0;1.1629,-1.985,0;.2976,-1.4837,0;2.1654,-.2544,0;.7989,-.6184,0;-.433,3.2604,0;-.2036,-2.349,0;

Duplicates DB06204_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.sdf

Formula	C₁₄H₂₄NO
MW	222.35
InChIKey	KWTWDQCKEHXFFR-HWWXNTFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	1.6664
PSA	24.67
MR	71.2337
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.24756
PM7_Total_Energy_ev	-2519.01037
PM7_Electronic_Energy_ev	-18381.70779
PM7_Dipole_Debye	13.0829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.905
PM7_LUMO_Energy_ev	-3.939
PM7_COSMO_Area_square_ang	273.92
PM7_COSMO_Volue_cubic_ang	320.28
PM7_Electron_Affinity_ev	3.939
PM7_Ionization_Energy_ev	11.905
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-7.922
PM7_Electronigativity_ev	7.922
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	7.878243032889782
OPENEYE_Name	[(2~{R},3~{R})-3-(3-hydroxyphenyl)-2-methyl-pentyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)O)C(CC)C(C)C[NH+](C)C
Canonical_SMILES	CC[C@H]([C@H](C[NH+](C)C)C)c1cccc(c1)O
InChI	1/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/p+1/fC14H24NO/h15H/q+1
InChI_3D	1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/p+1/t11-,14+/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,3,4,12,14,5,6,13,15,16/E:(3,4)/F:m/E:m/rA:40cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s7;;s5s11;s8s12s13;s9s10s12;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s16;s15;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.7353,1.7268,0;2.0968,-1.3703,0;1.0943,-3.1009,0;-.2722,-3.465,0;2.2341,.8615,0;.7303,-1.7344,0;1.7328,-.0038,0;1.2315,-.8691,0;.229,-2.5997,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.168,1.4762,0;2.3027,1.9775,0;2.9859,2.1595,0;2.3475,-.9377,0;1.8462,-1.803,0;2.5295,-1.6209,0;1.345,-2.6683,0;.8437,-3.5336,0;1.527,-3.3515,0;.1604,-3.7156,0;-.5229,-3.8976,0;-.7049,-3.2143,0;1.8014,1.1122,0;2.6667,.6109,0;1.1629,-1.985,0;.2976,-1.4837,0;2.1654,-.2544,0;.7989,-.6184,0;-.433,3.2604,0;-.2036,-2.349,0;
Duplicates	DB06204_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06204_p7.sdf