CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08988_s0_p7 (8619)

Formula C₁₆H₂₄NO₂

MW 262.37

InChIKey WGJHHMKQBWSQIY-CRFDLBEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.7553

PSA 30.74

MR 81.4987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.67452

PM7_Total_Energy_ev -3059.69918

PM7_Electronic_Energy_ev -23652.11491

PM7_Dipole_Debye 13.26538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.23

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 294.39

PM7_COSMO_Volue_cubic_ang 343.21

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 12.23

PM7_Energy_Gap_ev 8.437

PM7_Global_Hardness_ev 4.2185

PM7_Global_Softness_ev 0.23705108450871162

PM7_Chemical_Potential_ev -8.0115

PM7_Electronigativity_ev 8.0115

PM7_Back_Donation_Energy_ev -1.054625

PM7_Electrophilicity_ev 7.607459079056537

OPENEYE_Name ethyl (1~{S},4~{S})-1-methyl-4-phenyl-azepan-1-ium-4-carboxylate

SMILES c1ccc(cc1)C2(CCC[NH+](CC2)C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@]1(CCC[N@@H+](CC1)C)c1ccccc1

InChI 1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/p+1/fC16H24NO2/h17H/q+1

InChI_3D 1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,3,8,4,5,9,10,11,12,6,7,13,17,18,19/E:(5,6)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s6s7s9s10;;;s14;s11s12s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:4.3751,-1.6771,0;3.5441,-2.2335,0;4.3146,-.6789,0;2.6434,-1.7871,0;3.4139,-.2325,0;2.5738,-.7843,0;.6006,-1.7096,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.0058,-.0072,0;-.8207,-3.9412,0;-.5524,3.5755,0;-.5892,-2.9684,0;.5218,2.194,0;1.3273,-2.3966,0;-.3576,-1.9955,0;4.8231,-1.8992,0;3.5765,-2.7324,0;4.7312,-.4026,0;2.228,-2.0653,0;3.3837,.2665,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3071,-3.8254,0;-.3343,-4.057,0;-.9365,-4.4276,0;-.9472,3.2686,0;-.1577,3.8824,0;-.8594,3.9702,0;-.1028,-3.0841,0;-1.0756,-2.8526,0;.8379,2.5814,0;

Duplicates DB08988_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.sdf

Formula	C₁₆H₂₄NO₂
MW	262.37
InChIKey	WGJHHMKQBWSQIY-CRFDLBEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.7553
PSA	30.74
MR	81.4987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.67452
PM7_Total_Energy_ev	-3059.69918
PM7_Electronic_Energy_ev	-23652.11491
PM7_Dipole_Debye	13.26538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.23
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	294.39
PM7_COSMO_Volue_cubic_ang	343.21
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	12.23
PM7_Energy_Gap_ev	8.437
PM7_Global_Hardness_ev	4.2185
PM7_Global_Softness_ev	0.23705108450871162
PM7_Chemical_Potential_ev	-8.0115
PM7_Electronigativity_ev	8.0115
PM7_Back_Donation_Energy_ev	-1.054625
PM7_Electrophilicity_ev	7.607459079056537
OPENEYE_Name	ethyl (1~{S},4~{S})-1-methyl-4-phenyl-azepan-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C2(CCC[NH+](CC2)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@]1(CCC[N@@H+](CC1)C)c1ccccc1
InChI	1/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/p+1/fC16H24NO2/h17H/q+1
InChI_3D	1S/C16H23NO2/c1-3-19-15(18)16(14-8-5-4-6-9-14)10-7-12-17(2)13-11-16/h4-6,8-9H,3,7,10-13H2,1-2H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,3,8,4,5,9,10,11,12,6,7,13,17,18,19/E:(5,6)(8,9)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s8;s10;s6s7s9s10;;;s14;s11s12s15;d7;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:4.3751,-1.6771,0;3.5441,-2.2335,0;4.3146,-.6789,0;2.6434,-1.7871,0;3.4139,-.2325,0;2.5738,-.7843,0;.6006,-1.7096,0;-.6197,.7929,0;;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;1.0058,-.0072,0;-.8207,-3.9412,0;-.5524,3.5755,0;-.5892,-2.9684,0;.5218,2.194,0;1.3273,-2.3966,0;-.3576,-1.9955,0;4.8231,-1.8992,0;3.5765,-2.7324,0;4.7312,-.4026,0;2.228,-2.0653,0;3.3837,.2665,0;-.9354,.4052,0;-1.0679,1.0146,0;.1073,-.4883,0;-.4524,-.2129,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-1.3071,-3.8254,0;-.3343,-4.057,0;-.9365,-4.4276,0;-.9472,3.2686,0;-.1577,3.8824,0;-.8594,3.9702,0;-.1028,-3.0841,0;-1.0756,-2.8526,0;.8379,2.5814,0;
Duplicates	DB08988_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08988_s0_p7.sdf