CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04236_p0 (4548)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey UDQCRUSSQAXPJY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.7303

PSA 62.04

MR 56.7479

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.10719

PM7_Total_Energy_ev -2207.30042

PM7_Electronic_Energy_ev -13478.60865

PM7_Dipole_Debye 2.94216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 222.29

PM7_COSMO_Volue_cubic_ang 238.75

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.1756081530279223

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-indol-3-yl)propan-1-ol

SMILES c1ccc2c(c1)c(c[nH]2)CC(CO)N

Canonical_SMILES OC[C@H](Cc1c[nH]c2c1cccc2)N

InChI 1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2

InChI_3D 1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,5,10,7,11,6,8,13,12,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9s10;s5s8;s11;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;3.5951,-4.4883,0;

Duplicates DB04236_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	UDQCRUSSQAXPJY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.7303
PSA	62.04
MR	56.7479
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.10719
PM7_Total_Energy_ev	-2207.30042
PM7_Electronic_Energy_ev	-13478.60865
PM7_Dipole_Debye	2.94216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	222.29
PM7_COSMO_Volue_cubic_ang	238.75
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.1756081530279223
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propan-1-ol
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CO)N
Canonical_SMILES	OC[C@H](Cc1c[nH]c2c1cccc2)N
InChI	1/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2
InChI_3D	1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,5,10,7,11,6,8,13,12,14/rA:28cCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;s9s10;s5s8;s11;s10;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s12;s13;s13;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;2.3607,-2.5236,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8483,1.7924,0;1.9891,-2.189,0;2.2567,-3.0127,0;3.5951,-4.4883,0;
Duplicates	DB04236_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04236_p0.sdf