CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3082_s0_p0 (1010)

Formula C₁₈H₂₉NO₃

MW 307.43

InChIKey NWIUTZDMDHAVTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 2.7843

PSA 50.72

MR 88.9045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.21964

PM7_Total_Energy_ev -3673.14676

PM7_Electronic_Energy_ev -27959.03404

PM7_Dipole_Debye 4.13823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.522

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 376.53

PM7_COSMO_Volue_cubic_ang 420.95

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 8.522

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.032

PM7_Electronigativity_ev 4.032

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 1.8103590200445434

OPENEYE_Name (2~{R})-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol

SMILES c1cc(ccc1CCOCC2CC2)OCC(CNC(C)C)O

Canonical_SMILES O[C@@H](COc1ccc(cc1)CCOCC1CC1)CNC(C)C

InChI 1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3

InChI_3D 1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1

AuxInfo 1/0/N:10,11,7,8,1,2,3,4,12,15,14,13,16,17,5,9,18,6,19,20,22,21/E:(1,2)(3,4)(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7s8;;;s5;s9;;s12;;s10s11;s14s16;s14s17;s18;s6s16;s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9865,-5.9247,0;-.344,-6.691,0;0,-5.75,0;4.8301,5.3764,0;3.8301,3.6444,0;0,-1,0;0,-4,0;2.5981,4.5104,0;0,-2,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-6.1747,0;-1.1577,-5.4549,0;.0887,-6.9414,0;-.6657,-7.0738,0;.4923,-5.8372,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;2.8481,4.0774,0;2.3481,4.9434,0;.5,-2,0;-.5,-2,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;

Duplicates ChEBI3082_s0_p0;ChEBI59251_p0;ChEBI59254_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.sdf

Formula	C₁₈H₂₉NO₃
MW	307.43
InChIKey	NWIUTZDMDHAVTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	2.7843
PSA	50.72
MR	88.9045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.21964
PM7_Total_Energy_ev	-3673.14676
PM7_Electronic_Energy_ev	-27959.03404
PM7_Dipole_Debye	4.13823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.522
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	376.53
PM7_COSMO_Volue_cubic_ang	420.95
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	8.522
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.032
PM7_Electronigativity_ev	4.032
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	1.8103590200445434
OPENEYE_Name	(2~{R})-1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(isopropylamino)propan-2-ol
SMILES	c1cc(ccc1CCOCC2CC2)OCC(CNC(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)CCOCC1CC1)CNC(C)C
InChI	1/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
InChI_3D	1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m1/s1
AuxInfo	1/0/N:10,11,7,8,1,2,3,4,12,15,14,13,16,17,5,9,18,6,19,20,22,21/E:(1,2)(3,4)(5,6)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7s8;;;s5;s9;;s12;;s10s11;s14s16;s14s17;s18;s6s16;s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9865,-5.9247,0;-.344,-6.691,0;0,-5.75,0;4.8301,5.3764,0;3.8301,3.6444,0;0,-1,0;0,-4,0;2.5981,4.5104,0;0,-2,0;.866,3.5104,0;4.3301,4.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-6.1747,0;-1.1577,-5.4549,0;.0887,-6.9414,0;-.6657,-7.0738,0;.4923,-5.8372,0;5.2631,5.1264,0;4.3971,5.6264,0;5.0801,5.8094,0;4.2631,3.3944,0;3.3971,3.8944,0;3.5801,3.2114,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;2.8481,4.0774,0;2.3481,4.9434,0;.5,-2,0;-.5,-2,0;.616,3.9434,0;1.116,3.0774,0;4.7631,4.2604,0;1.9821,3.5774,0;3.4641,5.5104,0;1.4821,5.3094,0;
Duplicates	ChEBI3082_s0_p0;ChEBI59251_p0;ChEBI59254_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p0.sdf