CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01209_p0 (1414)

Formula C₁₆H₂₃NO

MW 245.36

InChIKey VTMVHDZWSFQSQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.8139

PSA 46.25

MR 75.2154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.99052

PM7_Total_Energy_ev -2757.44353

PM7_Electronic_Energy_ev -21816.22318

PM7_Dipole_Debye 2.017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 258.28

PM7_COSMO_Volue_cubic_ang 317.32

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -4.3125

PM7_Electronigativity_ev 4.3125

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 2.0735484725164457

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

SMILES c1cc(cc2c1CC3CCCCCC2(C3N)C)O

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

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

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/t12-,15-,16+/m0/s1

AuxInfo 1/0/N:16,8,9,10,11,1,2,12,7,3,4,13,6,5,14,15,17,18/rA:41cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.5641,-.4955,0;-1.1219,-1.1579,0;-5.1775,-3.1471,0;

Duplicates DB01209_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.sdf

Formula	C₁₆H₂₃NO
MW	245.36
InChIKey	VTMVHDZWSFQSQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.8139
PSA	46.25
MR	75.2154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.99052
PM7_Total_Energy_ev	-2757.44353
PM7_Electronic_Energy_ev	-21816.22318
PM7_Dipole_Debye	2.017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	258.28
PM7_COSMO_Volue_cubic_ang	317.32
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-4.3125
PM7_Electronigativity_ev	4.3125
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	2.0735484725164457
OPENEYE_Name	(1~{R},9~{S},15~{S})-15-amino-1-methyl-tricyclo[7.5.1.0^{2,7}]pentadeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3CCCCCC2(C3N)C)O
Canonical_SMILES	Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
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
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/t12-,15-,16+/m0/s1
AuxInfo	1/0/N:16,8,9,10,11,1,2,12,7,3,4,13,6,5,14,15,17,18/rA:41cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.5641,-.4955,0;-1.1219,-1.1579,0;-5.1775,-3.1471,0;
Duplicates	DB01209_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01209_p0.sdf