CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16487_p7 (5681)

Formula C₂₄H₃₀NO₄

MW 396.51

InChIKey LPWHBGUXJFSETQ-OITKCPHCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 3.3163

PSA 80.24

MR 113.793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.35025

PM7_Total_Energy_ev -4714.09087

PM7_Electronic_Energy_ev -37321.72119

PM7_Dipole_Debye 45.86914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.764

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 454.12

PM7_COSMO_Volue_cubic_ang 501.56

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 10.764

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 8.026855577689243

OPENEYE_Name [4-[4-(3-benzyloxy-3-oxo-propyl)phenoxy]carbonylcyclohexyl]methylammonium

SMILES c1ccc(cc1)COC(=O)CCc2ccc(cc2)OC(=O)C3CCC(CC3)C[NH3+]

Canonical_SMILES [NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)OCc1ccccc1

InChI 1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/fC24H30NO4/h25H/q+1

InChI_3D 1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-

AuxInfo 1/1/N:1,2,3,4,5,17,18,6,7,21,15,16,8,9,23,24,22,10,20,11,19,12,14,13,25,27,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s15;s16;s13s15s16;s17s18;s10;s11;s14s21;s20;s24;d13;d14;s12s13;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.866,7.5104,0;0,2.0104,0;-.866,9.5208,0;-1.7321,11.0208,0;-.866,4.5104,0;-1.3864,13.7092,0;-2.7166,12.5952,0;-2.0318,14.4798,0;-3.3619,13.3659,0;-1.7321,12.7708,0;-3.0228,14.3121,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-3.0177,16.0621,0;-3.0148,17.0621,0;-2.5981,10.5208,0;-1.7321,4.0104,0;-.866,10.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-.9541,13.4579,0;-1.0643,14.0916,0;-3.1496,12.3452,0;-2.5451,12.1256,0;-1.598,14.7286,0;-2.2005,14.9505,0;-3.7957,13.6146,0;-3.683,12.9825,0;-1.2398,12.683,0;-3.5153,14.3984,0;-.366,6.5104,0;-1.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-2.5177,16.0606,0;-3.5177,16.0636,0;-2.5148,17.0606,0;-3.5148,17.0636,0;-3.0133,17.5621,0;

Duplicates ChEBI16487_p7;ChEBI57790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.sdf

Formula	C₂₄H₃₀NO₄
MW	396.51
InChIKey	LPWHBGUXJFSETQ-OITKCPHCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	3.3163
PSA	80.24
MR	113.793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.35025
PM7_Total_Energy_ev	-4714.09087
PM7_Electronic_Energy_ev	-37321.72119
PM7_Dipole_Debye	45.86914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.764
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	454.12
PM7_COSMO_Volue_cubic_ang	501.56
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	10.764
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	8.026855577689243
OPENEYE_Name	[4-[4-(3-benzyloxy-3-oxo-propyl)phenoxy]carbonylcyclohexyl]methylammonium
SMILES	c1ccc(cc1)COC(=O)CCc2ccc(cc2)OC(=O)C3CCC(CC3)C[NH3+]
Canonical_SMILES	[NH3+]C[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)CCC(=O)OCc1ccccc1
InChI	1/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/fC24H30NO4/h25H/q+1
InChI_3D	1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21-
AuxInfo	1/1/N:1,2,3,4,5,17,18,6,7,21,15,16,8,9,23,24,22,10,20,11,19,12,14,13,25,27,26,29,28/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s15;s16;s13s15s16;s17s18;s10;s11;s14s21;s20;s24;d13;d14;s12s13;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,8.0079,0;.0015,8.0079,0;-1.7335,9.0131,0;.0015,9.0131,0;-.866,7.5104,0;0,2.0104,0;-.866,9.5208,0;-1.7321,11.0208,0;-.866,4.5104,0;-1.3864,13.7092,0;-2.7166,12.5952,0;-2.0318,14.4798,0;-3.3619,13.3659,0;-1.7321,12.7708,0;-3.0228,14.3121,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-3.0177,16.0621,0;-3.0148,17.0621,0;-2.5981,10.5208,0;-1.7321,4.0104,0;-.866,10.5208,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,7.7573,0;.4341,7.7573,0;-2.1673,9.2618,0;.4352,9.2618,0;-.9541,13.4579,0;-1.0643,14.0916,0;-3.1496,12.3452,0;-2.5451,12.1256,0;-1.598,14.7286,0;-2.2005,14.9505,0;-3.7957,13.6146,0;-3.683,12.9825,0;-1.2398,12.683,0;-3.5153,14.3984,0;-.366,6.5104,0;-1.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-2.5177,16.0606,0;-3.5177,16.0636,0;-2.5148,17.0606,0;-3.5148,17.0636,0;-3.0133,17.5621,0;
Duplicates	ChEBI16487_p7;ChEBI57790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16487_p7.sdf