CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15902_s0_p0 (12646)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey PVOOBRUZWPQOER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.4714

PSA 52.49

MR 60.6063

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.6494

PM7_Total_Energy_ev -2507.0869

PM7_Electronic_Energy_ev -15909.05902

PM7_Dipole_Debye 1.72098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev 0.085

PM7_COSMO_Area_square_ang 259.08

PM7_COSMO_Volue_cubic_ang 279.31

PM7_Electron_Affinity_ev -0.085

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.6595

PM7_Electronigativity_ev 4.6595

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.2880114079460427

OPENEYE_Name 2-[[(2~{S})-2-hydroxy-2-phenyl-ethyl]amino]-2-methyl-propan-1-ol

SMILES c1ccc(cc1)C(CNC(C)(C)CO)O

Canonical_SMILES OCC(NC[C@H](c1ccccc1)O)(C)C

InChI 1/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3

InChI_3D 1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,9,10,6,11,12,13,14,15/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9;s7s8s10;s9s12;s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.7604,0;-.366,7.1264,0;0,4.7604,0;-1.366,5.3944,0;0,3.7604,0;-.866,6.2604,0;0,5.7604,0;-1.866,4.5283,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,7.1934,0;-1.9821,6.3274,0;-2.1651,7.0104,0;-.799,7.3764,0;.067,6.8764,0;-.116,7.5594,0;.5,4.7604,0;-.5,4.7604,0;-.933,5.1444,0;-1.799,5.6444,0;-.5,3.7604,0;.433,6.0104,0;-1.616,4.0953,0;1.25,4.1934,0;

Duplicates DB15902_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	PVOOBRUZWPQOER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.4714
PSA	52.49
MR	60.6063
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.6494
PM7_Total_Energy_ev	-2507.0869
PM7_Electronic_Energy_ev	-15909.05902
PM7_Dipole_Debye	1.72098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	0.085
PM7_COSMO_Area_square_ang	259.08
PM7_COSMO_Volue_cubic_ang	279.31
PM7_Electron_Affinity_ev	-0.085
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.6595
PM7_Electronigativity_ev	4.6595
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.2880114079460427
OPENEYE_Name	2-[[(2~{S})-2-hydroxy-2-phenyl-ethyl]amino]-2-methyl-propan-1-ol
SMILES	c1ccc(cc1)C(CNC(C)(C)CO)O
Canonical_SMILES	OCC(NC[C@H](c1ccccc1)O)(C)C
InChI	1/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3
InChI_3D	1S/C12H19NO2/c1-12(2,9-14)13-8-11(15)10-6-4-3-5-7-10/h3-7,11,13-15H,8-9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,9,10,6,11,12,13,14,15/E:(1,2)(4,5)(6,7)/rA:34cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s9;s7s8s10;s9s12;s10;s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,6.7604,0;-.366,7.1264,0;0,4.7604,0;-1.366,5.3944,0;0,3.7604,0;-.866,6.2604,0;0,5.7604,0;-1.866,4.5283,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,7.1934,0;-1.9821,6.3274,0;-2.1651,7.0104,0;-.799,7.3764,0;.067,6.8764,0;-.116,7.5594,0;.5,4.7604,0;-.5,4.7604,0;-.933,5.1444,0;-1.799,5.6444,0;-.5,3.7604,0;.433,6.0104,0;-1.616,4.0953,0;1.25,4.1934,0;
Duplicates	DB15902_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15902_s0_p0.sdf