CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31480_m1_p7 (9464)

Formula C₂₁H₂₈NO₃

MW 342.46

InChIKey RKYKPUKUJOQKEX-JKSQHXASNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 3.75

logP 1.7805

PSA 50.97

MR 100.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.49458

PM7_Total_Energy_ev -4023.27733

PM7_Electronic_Energy_ev -35109.75407

PM7_Dipole_Debye 14.70534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.693

PM7_LUMO_Energy_ev -3.437

PM7_COSMO_Area_square_ang 353.93

PM7_COSMO_Volue_cubic_ang 447.15

PM7_Electron_Affinity_ev 3.437

PM7_Ionization_Energy_ev 11.693

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -7.565

PM7_Electronigativity_ev 7.565

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 6.9318344234496125

OPENEYE_Name diethyl-[2-(3-hydroxy-3,3-diphenyl-propanoyl)oxyethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)(CC(=O)OCC[NH+](CC)CC)O

Canonical_SMILES CC[NH+](CCOC(=O)CC(c1ccccc1)(c1ccccc1)O)CC

InChI 1/C21H27NO3/c1-3-22(4-2)15-16-25-20(23)17-21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3/p+1/fC21H28NO3/h22H/q+1

InChI_3D 1S/C21H27NO3/c1-3-22(4-2)15-16-25-20(23)17-21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,17,18,1,2,3,4,5,6,7,8,9,10,19,20,16,11,12,13,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s15;;s19;s11s12s16;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-2,3.7604,0;-5.5,6.6264,0;-7.5,4.6264,0;-1,3.7604,0;-5.5,5.6264,0;-6.5,4.6264,0;-4.5,4.6264,0;-3.5,4.6264,0;0,3.7604,0;-5.5,4.6264,0;-2.5,2.8944,0;1,3.7604,0;-2.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5,6.6264,0;-6,6.6264,0;-5.5,7.1264,0;-7.5,5.1264,0;-7.5,4.1264,0;-8,4.6264,0;-1,4.2604,0;-1,3.2604,0;-6,5.6264,0;-5,5.6264,0;-6.5,5.1264,0;-6.5,4.1264,0;-4.5,5.1264,0;-4.5,4.1264,0;-3.5,4.1264,0;-3.5,5.1264,0;1.25,4.1934,0;-5.5,4.1264,0;

Duplicates ChEBI31480_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.sdf

Formula	C₂₁H₂₈NO₃
MW	342.46
InChIKey	RKYKPUKUJOQKEX-JKSQHXASNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	3.75
logP	1.7805
PSA	50.97
MR	100.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.49458
PM7_Total_Energy_ev	-4023.27733
PM7_Electronic_Energy_ev	-35109.75407
PM7_Dipole_Debye	14.70534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.693
PM7_LUMO_Energy_ev	-3.437
PM7_COSMO_Area_square_ang	353.93
PM7_COSMO_Volue_cubic_ang	447.15
PM7_Electron_Affinity_ev	3.437
PM7_Ionization_Energy_ev	11.693
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-7.565
PM7_Electronigativity_ev	7.565
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	6.9318344234496125
OPENEYE_Name	diethyl-[2-(3-hydroxy-3,3-diphenyl-propanoyl)oxyethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(CC(=O)OCC[NH+](CC)CC)O
Canonical_SMILES	CC[NH+](CCOC(=O)CC(c1ccccc1)(c1ccccc1)O)CC
InChI	1/C21H27NO3/c1-3-22(4-2)15-16-25-20(23)17-21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3/p+1/fC21H28NO3/h22H/q+1
InChI_3D	1S/C21H27NO3/c1-3-22(4-2)15-16-25-20(23)17-21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,17,18,1,2,3,4,5,6,7,8,9,10,19,20,16,11,12,13,21,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;s15;;s19;s11s12s16;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;-2,3.7604,0;-5.5,6.6264,0;-7.5,4.6264,0;-1,3.7604,0;-5.5,5.6264,0;-6.5,4.6264,0;-4.5,4.6264,0;-3.5,4.6264,0;0,3.7604,0;-5.5,4.6264,0;-2.5,2.8944,0;1,3.7604,0;-2.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-5,6.6264,0;-6,6.6264,0;-5.5,7.1264,0;-7.5,5.1264,0;-7.5,4.1264,0;-8,4.6264,0;-1,4.2604,0;-1,3.2604,0;-6,5.6264,0;-5,5.6264,0;-6.5,5.1264,0;-6.5,4.1264,0;-4.5,5.1264,0;-4.5,4.1264,0;-3.5,4.1264,0;-3.5,5.1264,0;1.25,4.1934,0;-5.5,4.1264,0;
Duplicates	ChEBI31480_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31480_m1_p7.sdf