CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00830_s0_p0 (936)

Formula C₁₁H₁₅NO

MW 177.25

InChIKey OOBHFESNSZDWIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.0648

PSA 21.26

MR 56.3237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.392

PM7_Total_Energy_ev -2034.74882

PM7_Electronic_Energy_ev -12472.4995

PM7_Dipole_Debye 1.33813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev 0.128

PM7_COSMO_Area_square_ang 214.8

PM7_COSMO_Volue_cubic_ang 232.89

PM7_Electron_Affinity_ev -0.128

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 9.154

PM7_Global_Hardness_ev 4.577

PM7_Global_Softness_ev 0.2184837229626393

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.14425

PM7_Electrophilicity_ev 2.1622898186585098

OPENEYE_Name (2~{R},3~{R})-3-methyl-2-phenyl-morpholine

SMILES c1ccc(cc1)C2C(NCCO2)C

Canonical_SMILES C[C@H]1NCCO[C@@H]1c1ccccc1

InChI 1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3

InChI_3D 1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,7,8,10,6,9,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s7s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:3.035,4.5337,0;3.677,3.767,0;2.049,4.3668,0;3.3295,2.8238,0;1.7015,3.4236,0;2.34,2.6473,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;3.2079,5.0029,0;4.1697,3.8526,0;1.7297,4.7516,0;3.6505,2.4404,0;1.2085,3.3402,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.8675,-.9975,0;

Duplicates DB00830_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.sdf

Formula	C₁₁H₁₅NO
MW	177.25
InChIKey	OOBHFESNSZDWIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.0648
PSA	21.26
MR	56.3237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.392
PM7_Total_Energy_ev	-2034.74882
PM7_Electronic_Energy_ev	-12472.4995
PM7_Dipole_Debye	1.33813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	0.128
PM7_COSMO_Area_square_ang	214.8
PM7_COSMO_Volue_cubic_ang	232.89
PM7_Electron_Affinity_ev	-0.128
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	9.154
PM7_Global_Hardness_ev	4.577
PM7_Global_Softness_ev	0.2184837229626393
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.14425
PM7_Electrophilicity_ev	2.1622898186585098
OPENEYE_Name	(2~{R},3~{R})-3-methyl-2-phenyl-morpholine
SMILES	c1ccc(cc1)C2C(NCCO2)C
Canonical_SMILES	C[C@H]1NCCO[C@@H]1c1ccccc1
InChI	1/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
InChI_3D	1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,7,8,10,6,9,12,13/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s6;s9;s10;s7s10;s8s9;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;/rC:3.035,4.5337,0;3.677,3.767,0;2.049,4.3668,0;3.3295,2.8238,0;1.7015,3.4236,0;2.34,2.6473,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;3.4587,.3022,0;.8675,-.4975,0;.8675,1.5129,0;3.2079,5.0029,0;4.1697,3.8526,0;1.7297,4.7516,0;3.6505,2.4404,0;1.2085,3.3402,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;3.3724,.7947,0;3.5451,-.1903,0;3.9512,.3886,0;.8675,-.9975,0;
Duplicates	DB00830_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00830_s0_p0.sdf