CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01209_p7 (1415)

Formula C₁₆H₂₄NO

MW 246.37

InChIKey VTMVHDZWSFQSQP-YFTPHTQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 2.3968

PSA 47.87

MR 76.4731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.69197

PM7_Total_Energy_ev -2764.57089

PM7_Electronic_Energy_ev -22195.29308

PM7_Dipole_Debye 13.28362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.679

PM7_LUMO_Energy_ev -3.337

PM7_COSMO_Area_square_ang 259.81

PM7_COSMO_Volue_cubic_ang 319.4

PM7_Electron_Affinity_ev 3.337

PM7_Ionization_Energy_ev 11.679

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -7.508

PM7_Electronigativity_ev 7.508

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 6.757380004795013

OPENEYE_Name [(1~{R},9~{S},15~{S})-4-hydroxy-1-methyl-15-tricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trienyl]ammonium

SMILES c1cc(cc2c1CC3CCCCCC2(C3[NH3+])C)O

Canonical_SMILES Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1[NH3+]

InChI 1/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/fC16H24NO/h17H/q+1

InChI_3D 1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1

AuxInfo 1/1/N:16,8,9,10,11,1,2,12,7,3,4,13,6,5,14,15,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;s10;s7s11;s13;s5s12s14;s15;s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s18;s17;/rC:-4.9557,-.0321,0;-5.4728,-.9432,0;-3.889,-1.8372,0;-3.9132,-.0216,0;-3.3798,-.9242,0;-4.9394,-1.8458,0;-3.3819,.8944,0;;-.4373,.9705,0;-.3712,-.9901,0;-1.4257,1.3448,0;-1.34,-1.429,0;-2.3196,.8965,0;-1.7992,-.0216,0;-2.3233,-.9324,0;-2.7354,-2.6332,0;-1.0342,-.6657,0;-5.4314,-2.7164,0;-5.2095,.3987,0;-5.9728,-.9476,0;-3.634,-2.2673,0;-3.8516,1.0657,0;-3.2954,1.3869,0;.3868,.3168,0;.4065,-.2912,0;-.3873,1.468,0;.0562,1.0509,0;.1264,-1.0387,0;-.2896,-1.4834,0;-1.7527,1.7231,0;-1.1393,1.7546,0;-1.0369,-1.8267,0;-1.6596,-1.8135,0;-2.4353,1.3829,0;-1.4146,.2979,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-.7122,-.2832,0;-1.3563,-1.0482,0;-5.1775,-3.1471,0;-.6518,-.9877,0;

Duplicates DB01209_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.sdf

Formula	C₁₆H₂₄NO
MW	246.37
InChIKey	VTMVHDZWSFQSQP-YFTPHTQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	2.3968
PSA	47.87
MR	76.4731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.69197
PM7_Total_Energy_ev	-2764.57089
PM7_Electronic_Energy_ev	-22195.29308
PM7_Dipole_Debye	13.28362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.679
PM7_LUMO_Energy_ev	-3.337
PM7_COSMO_Area_square_ang	259.81
PM7_COSMO_Volue_cubic_ang	319.4
PM7_Electron_Affinity_ev	3.337
PM7_Ionization_Energy_ev	11.679
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-7.508
PM7_Electronigativity_ev	7.508
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	6.757380004795013
OPENEYE_Name	[(1~{R},9~{S},15~{S})-4-hydroxy-1-methyl-15-tricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trienyl]ammonium
SMILES	c1cc(cc2c1CC3CCCCCC2(C3[NH3+])C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1[NH3+]
InChI	1/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/fC16H24NO/h17H/q+1
InChI_3D	1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1
AuxInfo	1/1/N:16,8,9,10,11,1,2,12,7,3,4,13,6,5,14,15,17,18/F:m/rA:42cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;s8;s9;s10;s7s11;s13;s5s12s14;s15;s14;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s18;s17;/rC:-4.9557,-.0321,0;-5.4728,-.9432,0;-3.889,-1.8372,0;-3.9132,-.0216,0;-3.3798,-.9242,0;-4.9394,-1.8458,0;-3.3819,.8944,0;;-.4373,.9705,0;-.3712,-.9901,0;-1.4257,1.3448,0;-1.34,-1.429,0;-2.3196,.8965,0;-1.7992,-.0216,0;-2.3233,-.9324,0;-2.7354,-2.6332,0;-1.0342,-.6657,0;-5.4314,-2.7164,0;-5.2095,.3987,0;-5.9728,-.9476,0;-3.634,-2.2673,0;-3.8516,1.0657,0;-3.2954,1.3869,0;.3868,.3168,0;.4065,-.2912,0;-.3873,1.468,0;.0562,1.0509,0;.1264,-1.0387,0;-.2896,-1.4834,0;-1.7527,1.7231,0;-1.1393,1.7546,0;-1.0369,-1.8267,0;-1.6596,-1.8135,0;-2.4353,1.3829,0;-1.4146,.2979,0;-2.2495,-2.7509,0;-3.2213,-2.5154,0;-2.8531,-3.1191,0;-.7122,-.2832,0;-1.3563,-1.0482,0;-5.1775,-3.1471,0;-.6518,-.9877,0;
Duplicates	DB01209_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p7.sdf