CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190664_s0_p0 (104595)

Formula C₁₂H₁₇NO₂

MW 207.27

InChIKey CKCUWHAMJDWXOH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.9901

PSA 32.7

MR 62.3868

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.28608

PM7_Total_Energy_ev -2479.56712

PM7_Electronic_Energy_ev -15554.05808

PM7_Dipole_Debye 2.2682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.367

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 246.18

PM7_COSMO_Volue_cubic_ang 264.18

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 9.367

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 2.255443378321383

OPENEYE_Name (1~{S})-2-morpholino-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CN2CCOCC2)O

Canonical_SMILES O[C@@H](c1ccccc1)CN1CCOCC1

InChI 1/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2

InChI_3D 1S/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/t12-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,8,9,10,11,6,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8s11;s9s10;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:.8675,-5.5079,0;0,-5.0104,0;1.735,-5.0104,0;0,-4.0052,0;1.735,-4.0052,0;.8675,-3.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.1325,-2.4975,0;.8675,-6.0079,0;-.4326,-5.261,0;2.1677,-5.261,0;-.4337,-3.7565,0;2.1688,-3.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;-.3825,-2.0645,0;

Duplicates ChEBI190664_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.sdf

Formula	C₁₂H₁₇NO₂
MW	207.27
InChIKey	CKCUWHAMJDWXOH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.9901
PSA	32.7
MR	62.3868
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.28608
PM7_Total_Energy_ev	-2479.56712
PM7_Electronic_Energy_ev	-15554.05808
PM7_Dipole_Debye	2.2682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.367
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	246.18
PM7_COSMO_Volue_cubic_ang	264.18
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	9.367
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	2.255443378321383
OPENEYE_Name	(1~{S})-2-morpholino-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CN2CCOCC2)O
Canonical_SMILES	O[C@@H](c1ccccc1)CN1CCOCC1
InChI	1/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2
InChI_3D	1S/C12H17NO2/c14-12(11-4-2-1-3-5-11)10-13-6-8-15-9-7-13/h1-5,12,14H,6-10H2/t12-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,8,9,10,11,6,12,13,15,14/E:(2,3)(4,5)(6,7)(8,9)/rA:32cCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;;s6s11;s7s8s11;s9s10;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;/rC:.8675,-5.5079,0;0,-5.0104,0;1.735,-5.0104,0;0,-4.0052,0;1.735,-4.0052,0;.8675,-3.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,1.5129,0;-.1325,-2.4975,0;.8675,-6.0079,0;-.4326,-5.261,0;2.1677,-5.261,0;-.4337,-3.7565,0;2.1688,-3.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;-.3825,-2.0645,0;
Duplicates	ChEBI190664_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190664_s0_p0.sdf