CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187586_s0_p7 (101997)

Formula C₂₂H₃₀NO₃

MW 356.48

InChIKey BITQQTVXMZTDLM-USOXHUNWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.564

PSA 50.97

MR 106.503

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.8401

PM7_Total_Energy_ev -4172.99828

PM7_Electronic_Energy_ev -38013.78481

PM7_Dipole_Debye 15.53891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.845

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 373.2

PM7_COSMO_Volue_cubic_ang 471.78

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 11.845

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -7.736

PM7_Electronigativity_ev 7.736

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 7.282270138719883

OPENEYE_Name [(2~{R},3~{R})-4-(2-hydroxyphenyl)-2-methyl-3-phenyl-3-propanoyloxy-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(Cc2ccccc2O)(C(C)C[NH+](C)C)OC(=O)CC

Canonical_SMILES CCC(=O)O[C@]([C@@H](C[NH+](C)C)C)(c1ccccc1)Cc1ccccc1O

InChI 1/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/p+1/fC22H30NO3/h23H/q+1

InChI_3D 1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/p+1/t17-,22-/m1/s1

AuxInfo 1/1/N:14,15,16,17,19,1,2,3,4,5,8,6,7,9,18,20,21,11,10,12,13,22,23,25,24,26/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;;s11;s13s14;;s15s20;s10s18s21;s16s17s20;d13;s12;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2501,2.8883,0;-4.7551,3.7515,0;-.8675,1.5027,0;.8675,1.5027,0;-3.25,2.8884,0;-4.2551,4.6235,0;0,2.0104,0;-2.75,3.7604,0;-3.25,4.6324,0;-.866,5.2604,0;-.866,7.2604,0;1,4.7604,0;3,4.7604,0;4,3.7604,0;-1,3.7604,0;-.866,6.2604,0;2,3.7604,0;1,3.7604,0;0,3.7604,0;3,3.7604,0;-1.7321,4.7604,0;-2.7526,5.4999,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4988,2.4546,0;-5.2551,3.7493,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9994,2.4558,0;-4.5077,5.055,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2.5,4.7604,0;3.5,4.7604,0;3,5.2604,0;4,4.2604,0;4,3.2604,0;4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-1.366,6.2604,0;-.366,6.2604,0;2,4.2604,0;2,3.2604,0;1,3.2604,0;-3.0038,5.9321,0;3,3.2604,0;

Duplicates ChEBI187586_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.sdf

Formula	C₂₂H₃₀NO₃
MW	356.48
InChIKey	BITQQTVXMZTDLM-USOXHUNWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.564
PSA	50.97
MR	106.503
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.8401
PM7_Total_Energy_ev	-4172.99828
PM7_Electronic_Energy_ev	-38013.78481
PM7_Dipole_Debye	15.53891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.845
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	373.2
PM7_COSMO_Volue_cubic_ang	471.78
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	11.845
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-7.736
PM7_Electronigativity_ev	7.736
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	7.282270138719883
OPENEYE_Name	[(2~{R},3~{R})-4-(2-hydroxyphenyl)-2-methyl-3-phenyl-3-propanoyloxy-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(Cc2ccccc2O)(C(C)C[NH+](C)C)OC(=O)CC
Canonical_SMILES	CCC(=O)O[C@]([C@@H](C[NH+](C)C)C)(c1ccccc1)Cc1ccccc1O
InChI	1/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/p+1/fC22H30NO3/h23H/q+1
InChI_3D	1S/C22H29NO3/c1-5-21(25)26-22(17(2)16-23(3)4,19-12-7-6-8-13-19)15-18-11-9-10-14-20(18)24/h6-14,17,24H,5,15-16H2,1-4H3/p+1/t17-,22-/m1/s1
AuxInfo	1/1/N:14,15,16,17,19,1,2,3,4,5,8,6,7,9,18,20,21,11,10,12,13,22,23,25,24,26/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;;;;;s11;s13s14;;s15s20;s10s18s21;s16s17s20;d13;s12;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s25;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.2501,2.8883,0;-4.7551,3.7515,0;-.8675,1.5027,0;.8675,1.5027,0;-3.25,2.8884,0;-4.2551,4.6235,0;0,2.0104,0;-2.75,3.7604,0;-3.25,4.6324,0;-.866,5.2604,0;-.866,7.2604,0;1,4.7604,0;3,4.7604,0;4,3.7604,0;-1,3.7604,0;-.866,6.2604,0;2,3.7604,0;1,3.7604,0;0,3.7604,0;3,3.7604,0;-1.7321,4.7604,0;-2.7526,5.4999,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.4988,2.4546,0;-5.2551,3.7493,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9994,2.4558,0;-4.5077,5.055,0;-1.366,7.2604,0;-.366,7.2604,0;-.866,7.7604,0;.5,4.7604,0;1.5,4.7604,0;1,5.2604,0;2.5,4.7604,0;3.5,4.7604,0;3,5.2604,0;4,4.2604,0;4,3.2604,0;4.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;-1.366,6.2604,0;-.366,6.2604,0;2,4.2604,0;2,3.2604,0;1,3.2604,0;-3.0038,5.9321,0;3,3.2604,0;
Duplicates	ChEBI187586_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187586_s0_p7.sdf