CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04307_p0 (4618)

Formula C₁₂H₁₃NO

MW 187.24

InChIKey NRSDGDXUWMMUEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 1.9932

PSA 32.26

MR 56.4747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.34873

PM7_Total_Energy_ev -2129.08574

PM7_Electronic_Energy_ev -12610.46088

PM7_Dipole_Debye 2.98808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev 0.04

PM7_COSMO_Area_square_ang 232.81

PM7_COSMO_Volue_cubic_ang 241.5

PM7_Electron_Affinity_ev -0.04

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 2.2074279953276226

OPENEYE_Name (3~{R})-3-(prop-2-ynylamino)indan-5-ol

SMILES C#CCNC1c2cc(ccc2CC1)O

Canonical_SMILES Oc1cc2[C@@H](CCc2cc1)NCC#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

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/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,9,4,10,12,5,6,8,7,11,13,14/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/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;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;.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;4.2093,-3.1935,0;4.2093,-2.1935,0;-.8653,-1.507,0;4.2092,-5.6935,0;.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;2.4904,-1.7752,0;4.7093,-3.1935,0;3.7093,-3.1934,0;4.6423,-1.9435,0;-.8646,-2.007,0;

Duplicates DB04307_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.sdf

Formula	C₁₂H₁₃NO
MW	187.24
InChIKey	NRSDGDXUWMMUEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	1.9932
PSA	32.26
MR	56.4747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.34873
PM7_Total_Energy_ev	-2129.08574
PM7_Electronic_Energy_ev	-12610.46088
PM7_Dipole_Debye	2.98808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	0.04
PM7_COSMO_Area_square_ang	232.81
PM7_COSMO_Volue_cubic_ang	241.5
PM7_Electron_Affinity_ev	-0.04
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	2.2074279953276226
OPENEYE_Name	(3~{R})-3-(prop-2-ynylamino)indan-5-ol
SMILES	C#CCNC1c2cc(ccc2CC1)O
Canonical_SMILES	Oc1cc2[C@@H](CCc2cc1)NCC#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
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/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,9,4,10,12,5,6,8,7,11,13,14/rA:27cCCCCCCCCCCCCNOHHHHHHHHHHHHH/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;/rC:4.2092,-5.1935,0;4.2092,-4.1935,0;.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;4.2093,-3.1935,0;4.2093,-2.1935,0;-.8653,-1.507,0;4.2092,-5.6935,0;.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;2.4904,-1.7752,0;4.7093,-3.1935,0;3.7093,-3.1934,0;4.6423,-1.9435,0;-.8646,-2.007,0;
Duplicates	DB04307_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04307_p0.sdf