CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2685_s0_p7 (761)

Formula C₁₈H₃₀NO₃

MW 308.44

InChIKey ORXLOAFNULMXBG-XMYOWAQVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 1.2566

PSA 50.97

MR 90.6255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.09578

PM7_Total_Energy_ev -3682.19133

PM7_Electronic_Energy_ev -29535.15236

PM7_Dipole_Debye 15.90631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.694

PM7_LUMO_Energy_ev -3.674

PM7_COSMO_Area_square_ang 360.68

PM7_COSMO_Volue_cubic_ang 424.21

PM7_Electron_Affinity_ev 3.674

PM7_Ionization_Energy_ev 11.694

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -7.684

PM7_Electronigativity_ev 7.684

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 7.36207680798005

OPENEYE_Name diethyl-[3-[(2~{R})-3-hydroxy-2-phenyl-propanoyl]oxy-2,2-dimethyl-propyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OCC(C)(C)C[NH+](CC)CC)CO

Canonical_SMILES OC[C@@H](c1ccccc1)C(=O)OCC(C[NH+](CC)CC)(C)C

InChI 1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1/fC18H30NO3/h19H/q+1

InChI_3D 1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,5,15,14,16,6,17,7,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;;;;s6s7s15;s10s11s14s16;s12s13s14;d7;s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;-5.5,6.6264,0;-3.5,8.6264,0;-4.5,4.6264,0;-3.5,3.6264,0;-4.5,6.6264,0;-3.5,7.6264,0;-3.5,5.6264,0;1,3.7604,0;-2.5,4.6264,0;0,3.7604,0;-3.5,4.6264,0;-3.5,6.6264,0;-1.5,2.8944,0;2,3.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5,7.1264,0;-5.5,6.1264,0;-6,6.6264,0;-3,8.6264,0;-4,8.6264,0;-3.5,9.1264,0;-4.5,5.1264,0;-4.5,4.1264,0;-5,4.6264,0;-4,3.6264,0;-3,3.6264,0;-3.5,3.1264,0;-4.5,6.1264,0;-4.5,7.1264,0;-3,7.6264,0;-4,7.6264,0;-4,5.6264,0;-3,5.6264,0;1,4.2604,0;1,3.2604,0;-2.5,4.1264,0;-2.5,5.1264,0;0,4.2604,0;2.25,4.1934,0;-3,6.6264,0;

Duplicates ChEBI2685_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.sdf

Formula	C₁₈H₃₀NO₃
MW	308.44
InChIKey	ORXLOAFNULMXBG-XMYOWAQVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	1.2566
PSA	50.97
MR	90.6255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.09578
PM7_Total_Energy_ev	-3682.19133
PM7_Electronic_Energy_ev	-29535.15236
PM7_Dipole_Debye	15.90631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.694
PM7_LUMO_Energy_ev	-3.674
PM7_COSMO_Area_square_ang	360.68
PM7_COSMO_Volue_cubic_ang	424.21
PM7_Electron_Affinity_ev	3.674
PM7_Ionization_Energy_ev	11.694
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-7.684
PM7_Electronigativity_ev	7.684
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	7.36207680798005
OPENEYE_Name	diethyl-[3-[(2~{R})-3-hydroxy-2-phenyl-propanoyl]oxy-2,2-dimethyl-propyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OCC(C)(C)C[NH+](CC)CC)CO
Canonical_SMILES	OC[C@@H](c1ccccc1)C(=O)OCC(C[NH+](CC)CC)(C)C
InChI	1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1/fC18H30NO3/h19H/q+1
InChI_3D	1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,5,15,14,16,6,17,7,18,19,21,20,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s9;;;;s6s7s15;s10s11s14s16;s12s13s14;d7;s15;s7s16;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s21;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;-5.5,6.6264,0;-3.5,8.6264,0;-4.5,4.6264,0;-3.5,3.6264,0;-4.5,6.6264,0;-3.5,7.6264,0;-3.5,5.6264,0;1,3.7604,0;-2.5,4.6264,0;0,3.7604,0;-3.5,4.6264,0;-3.5,6.6264,0;-1.5,2.8944,0;2,3.7604,0;-1.5,4.6264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.5,7.1264,0;-5.5,6.1264,0;-6,6.6264,0;-3,8.6264,0;-4,8.6264,0;-3.5,9.1264,0;-4.5,5.1264,0;-4.5,4.1264,0;-5,4.6264,0;-4,3.6264,0;-3,3.6264,0;-3.5,3.1264,0;-4.5,6.1264,0;-4.5,7.1264,0;-3,7.6264,0;-4,7.6264,0;-4,5.6264,0;-3,5.6264,0;1,4.2604,0;1,3.2604,0;-2.5,4.1264,0;-2.5,5.1264,0;0,4.2604,0;2.25,4.1934,0;-3,6.6264,0;
Duplicates	ChEBI2685_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2685_s0_p7.sdf