CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04307_p7 (4619)

Formula C₁₂H₁₄NO

MW 188.25

InChIKey NRSDGDXUWMMUEV-XFGOLDQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 0.5761

PSA 36.84

MR 57.7324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.14171

PM7_Total_Energy_ev -2136.25452

PM7_Electronic_Energy_ev -12947.82555

PM7_Dipole_Debye 6.18578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.393

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 234.6

PM7_COSMO_Volue_cubic_ang 245.24

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 12.393

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -8.294

PM7_Electronigativity_ev 8.294

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 8.391124176628447

OPENEYE_Name [(1~{R})-6-hydroxyindan-1-yl]-prop-2-ynyl-ammonium

SMILES C#CC[NH2+]C1c2cc(ccc2CC1)O

Canonical_SMILES Oc1cc2[C@@H](CCc2cc1)[NH2+]CC#C

InChI 1/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/p+1/fC12H14NO/h13H/q+1

InChI_3D 1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,9,4,10,12,5,6,8,7,11,13,14/F:m/rA:28cCCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s6;s9;s7s10;s2;s11s12;s8;s1;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s14;s13;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;-.8653,-1.507,0;.5581,-6.1144,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;2.4387,-3.1205,0;-.8646,-2.007,0;1.5252,-2.7137,0;

Duplicates DB04307_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.sdf

Formula	C₁₂H₁₄NO
MW	188.25
InChIKey	NRSDGDXUWMMUEV-XFGOLDQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	0.5761
PSA	36.84
MR	57.7324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.14171
PM7_Total_Energy_ev	-2136.25452
PM7_Electronic_Energy_ev	-12947.82555
PM7_Dipole_Debye	6.18578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.393
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	234.6
PM7_COSMO_Volue_cubic_ang	245.24
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	12.393
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-8.294
PM7_Electronigativity_ev	8.294
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	8.391124176628447
OPENEYE_Name	[(1~{R})-6-hydroxyindan-1-yl]-prop-2-ynyl-ammonium
SMILES	C#CC[NH2+]C1c2cc(ccc2CC1)O
Canonical_SMILES	Oc1cc2[C@@H](CCc2cc1)[NH2+]CC#C
InChI	1/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/p+1/fC12H14NO/h13H/q+1
InChI_3D	1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,9,4,10,12,5,6,8,7,11,13,14/F:m/rA:28cCCCCCCCCCCCCN+OHHHHHHHHHHHHHH/rB:t1;;d3;;s3;s5d6;s4d5;s6;s9;s7s10;s2;s11s12;s8;s1;s3;s4;s5;s9;s9;s10;s10;s11;s12;s12;s13;s14;s13;/rC:.7615,-5.6576,0;1.1683,-4.7441,0;.868,.5079,0;;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;1.5751,-3.8306,0;1.9819,-2.9171,0;-.8653,-1.507,0;.5581,-6.1144,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;1.1184,-3.6272,0;2.0319,-4.034,0;2.4387,-3.1205,0;-.8646,-2.007,0;1.5252,-2.7137,0;
Duplicates	DB04307_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p7.sdf