CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00852_p0 (971)

Formula C₁₀H₁₅NO

MW 165.23

InChIKey KWGRBVOPPLSCSI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.7188

PSA 32.26

MR 49.7925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.92062

PM7_Total_Energy_ev -1912.01998

PM7_Electronic_Energy_ev -11130.29383

PM7_Dipole_Debye 2.49133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 212.02

PM7_COSMO_Volue_cubic_ang 226.31

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.331610338367208

OPENEYE_Name (1~{S},2~{S})-2-(methylamino)-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(C(C)NC)O

Canonical_SMILES CN[C@H]([C@H](c1ccccc1)O)C

InChI 1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3

InChI_3D 1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,3.1444,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;1.25,3.4434,0;

Duplicates DB00852_p0;DB01364_p0;DB14752_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.sdf

Formula	C₁₀H₁₅NO
MW	165.23
InChIKey	KWGRBVOPPLSCSI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.7188
PSA	32.26
MR	49.7925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.92062
PM7_Total_Energy_ev	-1912.01998
PM7_Electronic_Energy_ev	-11130.29383
PM7_Dipole_Debye	2.49133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	212.02
PM7_COSMO_Volue_cubic_ang	226.31
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.331610338367208
OPENEYE_Name	(1~{S},2~{S})-2-(methylamino)-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(C(C)NC)O
Canonical_SMILES	CN[C@H]([C@H](c1ccccc1)O)C
InChI	1/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3
InChI_3D	1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,10,6,9,11,12/E:(4,5)(6,7)/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s9;s8s10;s9;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-1.5,3.1444,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,5.0104,0;-.5,5.0104,0;0,5.5104,0;-1.067,2.8944,0;-1.933,3.3944,0;-1.75,2.7114,0;-.5,3.0104,0;.5,4.0104,0;-1.25,4.4434,0;1.25,3.4434,0;
Duplicates	DB00852_p0;DB01364_p0;DB14752_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00852_p0.sdf