CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3082_s0_p7 (1011)

Formula C₁₈H₃₀NO₃

MW 308.44

InChIKey NWIUTZDMDHAVTP-XMYOWAQVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 1.3672

PSA 55.3

MR 90.1622

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.60598

PM7_Total_Energy_ev -3680.64074

PM7_Electronic_Energy_ev -29493.28444

PM7_Dipole_Debye 11.24093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.734

PM7_LUMO_Energy_ev -3.528

PM7_COSMO_Area_square_ang 359.91

PM7_COSMO_Volue_cubic_ang 426.31

PM7_Electron_Affinity_ev 3.528

PM7_Ionization_Energy_ev 11.734

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -7.631

PM7_Electronigativity_ev 7.631

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 7.096290640994394

OPENEYE_Name [(2~{R})-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1CCOCC2CC2)OCC(C[NH2+]C(C)C)O

Canonical_SMILES O[C@@H](COc1ccc(cc1)CCOCC1CC1)C[NH2+]C(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/p+1/fC18H30NO3/h19H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-4.8301,4.6444,0;-3.8301,6.3764,0;0,-1,0;0,-4,0;-2.5981,4.5104,0;0,-2,0;-.866,3.5104,0;-4.3301,5.5104,0;-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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;-2.3481,4.9434,0;-2.8481,4.0774,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;

Duplicates ChEBI3082_s0_p7;ChEBI59251_p7;ChEBI59254_p7;ChEBI59255_m1;ChEBI59256_m1;ChEBI643228_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.sdf

Formula	C₁₈H₃₀NO₃
MW	308.44
InChIKey	NWIUTZDMDHAVTP-XMYOWAQVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	1.3672
PSA	55.3
MR	90.1622
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.60598
PM7_Total_Energy_ev	-3680.64074
PM7_Electronic_Energy_ev	-29493.28444
PM7_Dipole_Debye	11.24093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.734
PM7_LUMO_Energy_ev	-3.528
PM7_COSMO_Area_square_ang	359.91
PM7_COSMO_Volue_cubic_ang	426.31
PM7_Electron_Affinity_ev	3.528
PM7_Ionization_Energy_ev	11.734
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-7.631
PM7_Electronigativity_ev	7.631
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	7.096290640994394
OPENEYE_Name	[(2~{R})-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxy-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1CCOCC2CC2)OCC(C[NH2+]C(C)C)O
Canonical_SMILES	O[C@@H](COc1ccc(cc1)CCOCC1CC1)C[NH2+]C(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/p+1/fC18H30NO3/h19H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-4.8301,4.6444,0;-3.8301,6.3764,0;0,-1,0;0,-4,0;-2.5981,4.5104,0;0,-2,0;-.866,3.5104,0;-4.3301,5.5104,0;-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;-4.3971,4.3944,0;-5.2631,4.8944,0;-5.0801,4.2114,0;-3.3971,6.1264,0;-4.2631,6.6264,0;-3.5801,6.8094,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;-2.3481,4.9434,0;-2.8481,4.0774,0;.5,-2,0;-.5,-2,0;-.616,3.9434,0;-1.116,3.0774,0;-4.7631,5.7604,0;-1.9821,3.5774,0;-3.2141,5.4434,0;-1.4821,5.3094,0;-3.7141,4.5774,0;
Duplicates	ChEBI3082_s0_p7;ChEBI59251_p7;ChEBI59254_p7;ChEBI59255_m1;ChEBI59256_m1;ChEBI643228_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3082_s0_p7.sdf