CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08523 (8131)

Formula C₁₀H₁₅NO₂

MW 181.23

InChIKey GELOPWXSYZDPJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.2602

PSA 43.7

MR 50.6163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.35082

PM7_Total_Energy_ev -2206.10101

PM7_Electronic_Energy_ev -12214.83297

PM7_Dipole_Debye 3.84286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 231.61

PM7_COSMO_Volue_cubic_ang 235.97

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -4.4955

PM7_Electronigativity_ev 4.4955

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 2.1115369606101764

OPENEYE_Name [hydroxy(3-phenylpropyl)amino]methanol

SMILES c1ccc(cc1)CCCN(CO)O

Canonical_SMILES OCN(CCCc1ccccc1)O

InChI 1/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2

InChI_3D 1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2

AuxInfo 1/0/N:1,2,3,8,4,5,7,9,10,6,11,12,13/E:(2,3)(5,6)/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;s9s10;s10;s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;0,6.0104,0;-1.7321,7.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.116,6.0774,0;-.616,6.9434,0;-2.1651,6.7604,0;.866,7.0104,0;

Duplicates DB08523

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.sdf

Formula	C₁₀H₁₅NO₂
MW	181.23
InChIKey	GELOPWXSYZDPJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.2602
PSA	43.7
MR	50.6163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.35082
PM7_Total_Energy_ev	-2206.10101
PM7_Electronic_Energy_ev	-12214.83297
PM7_Dipole_Debye	3.84286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	231.61
PM7_COSMO_Volue_cubic_ang	235.97
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-4.4955
PM7_Electronigativity_ev	4.4955
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	2.1115369606101764
OPENEYE_Name	[hydroxy(3-phenylpropyl)amino]methanol
SMILES	c1ccc(cc1)CCCN(CO)O
Canonical_SMILES	OCN(CCCc1ccccc1)O
InChI	1/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
InChI_3D	1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
AuxInfo	1/0/N:1,2,3,8,4,5,7,9,10,6,11,12,13/E:(2,3)(5,6)/rA:28cCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;;s9s10;s10;s11;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,6.5104,0;0,6.0104,0;-1.7321,7.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.116,6.0774,0;-.616,6.9434,0;-2.1651,6.7604,0;.866,7.0104,0;
Duplicates	DB08523
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08523.sdf