CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190380_p7 (2532595)

Formula C₂₅H₃₂N₂O₄

MW 424.54

InChIKey UHHXCZCPMDZSQR-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 3.1559

PSA 92.24

MR 123.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.5482

PM7_Total_Energy_ev -5054.942

PM7_Electronic_Energy_ev -45732.52462

PM7_Dipole_Debye 21.9113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.707

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 453.54

PM7_COSMO_Volue_cubic_ang 536.16

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 7.707

PM7_Energy_Gap_ev 6.048

PM7_Global_Hardness_ev 3.024

PM7_Global_Softness_ev 0.3306878306878307

PM7_Chemical_Potential_ev -4.683

PM7_Electronigativity_ev 4.683

PM7_Back_Donation_Energy_ev -0.756

PM7_Electrophilicity_ev 3.6260729166666668

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(2-naphthylmethylammonio)cyclohexene-1-carboxylate

SMILES c1ccc2cc(ccc2c1)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc2c(c1)cccc2)C(=O)O)CC

InChI 1/C25H32N2O4/c1-4-21(5-2)31-23-14-20(25(29)30)13-22(24(23)27-16(3)28)26-15-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,14,21-24,26H,4-5,13,15H2,1-3H3,(H,27,28)(H,29,30)/f/h26-27H

InChI_3D 1S/C25H32N2O4/c1-4-21(5-2)31-23-14-20(25(29)30)13-22(24(23)27-16(3)28)26-15-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,14,21-24,26H,4-5,13,15H2,1-3H3,(H,27,28)(H,29,30)/p+1/t22-,23+,24+/m0/s1

AuxInfo 1/1/N:20,21,19,23,24,1,2,3,4,6,5,7,15,11,22,14,10,8,9,12,25,17,16,18,13,27,26,29,28,30,31/E:(1,2)(4,5)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s12;;s12;s11;s15;s16s17;s14;;;s10;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.6972,2.5469,0;8.3485,3.4841,0;8.9881,4.2529,0;6.2106,-.3166,0;7.3635,3.6565,0;8.0544,1.7741,0;6.7206,2.8838,0;7.0628,1.9387,0;6.2168,-1.3166,0;11.4337,2.152,0;9.4551,-1.3243,0;4.3394,1.5081,0;10.939,1.283,0;9.9497,-.4552,0;10.4444,.4139,0;7.0736,.1887,0;5.2053,2.0084,0;9.9736,4.0834,0;5.3415,.178,0;8.6421,5.1911,0;9.5753,.9085,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;9.1901,2.4628,0;6.9297,3.9051,0;7.5334,4.1267,0;7.8872,1.3029,0;6.3983,3.2661,0;6.5706,1.8507,0;5.7168,-1.3197,0;6.7168,-1.3135,0;6.2199,-1.8166,0;11.8682,1.9047,0;10.9991,2.3994,0;11.681,2.5866,0;9.0205,-1.077,0;9.8896,-1.5717,0;9.2077,-1.7589,0;4.0893,1.9411,0;4.5895,1.0752,0;10.5045,1.5303,0;11.3736,1.0356,0;10.3843,-.7026,0;9.5152,-.2079,0;10.8789,.1665,0;7.5081,-.0586,0;5.4554,1.5754,0;4.9552,2.4413,0;

Duplicates CHEMBL5190380_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.sdf

Formula	C₂₅H₃₂N₂O₄
MW	424.54
InChIKey	UHHXCZCPMDZSQR-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	3.1559
PSA	92.24
MR	123.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.5482
PM7_Total_Energy_ev	-5054.942
PM7_Electronic_Energy_ev	-45732.52462
PM7_Dipole_Debye	21.9113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.707
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	453.54
PM7_COSMO_Volue_cubic_ang	536.16
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	7.707
PM7_Energy_Gap_ev	6.048
PM7_Global_Hardness_ev	3.024
PM7_Global_Softness_ev	0.3306878306878307
PM7_Chemical_Potential_ev	-4.683
PM7_Electronigativity_ev	4.683
PM7_Back_Donation_Energy_ev	-0.756
PM7_Electrophilicity_ev	3.6260729166666668
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(2-naphthylmethylammonio)cyclohexene-1-carboxylate
SMILES	c1ccc2cc(ccc2c1)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-]
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1ccc2c(c1)cccc2)C(=O)O)CC
InChI	1/C25H32N2O4/c1-4-21(5-2)31-23-14-20(25(29)30)13-22(24(23)27-16(3)28)26-15-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,14,21-24,26H,4-5,13,15H2,1-3H3,(H,27,28)(H,29,30)/f/h26-27H
InChI_3D	1S/C25H32N2O4/c1-4-21(5-2)31-23-14-20(25(29)30)13-22(24(23)27-16(3)28)26-15-17-10-11-18-8-6-7-9-19(18)12-17/h6-12,14,21-24,26H,4-5,13,15H2,1-3H3,(H,27,28)(H,29,30)/p+1/t22-,23+,24+/m0/s1
AuxInfo	1/1/N:20,21,19,23,24,1,2,3,4,6,5,7,15,11,22,14,10,8,9,12,25,17,16,18,13,27,26,29,28,30,31/E:(1,2)(4,5)(29,30)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;d11;s12;;s12;s11;s15;s16s17;s14;;;s10;s20;s21;s23s24;s14s18;s17s22;d13;d14;s13;s16s25;s1;s2;s3;s4;s5;s6;s7;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;8.6972,2.5469,0;8.3485,3.4841,0;8.9881,4.2529,0;6.2106,-.3166,0;7.3635,3.6565,0;8.0544,1.7741,0;6.7206,2.8838,0;7.0628,1.9387,0;6.2168,-1.3166,0;11.4337,2.152,0;9.4551,-1.3243,0;4.3394,1.5081,0;10.939,1.283,0;9.9497,-.4552,0;10.4444,.4139,0;7.0736,.1887,0;5.2053,2.0084,0;9.9736,4.0834,0;5.3415,.178,0;8.6421,5.1911,0;9.5753,.9085,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;2.5999,2.0124,0;9.1901,2.4628,0;6.9297,3.9051,0;7.5334,4.1267,0;7.8872,1.3029,0;6.3983,3.2661,0;6.5706,1.8507,0;5.7168,-1.3197,0;6.7168,-1.3135,0;6.2199,-1.8166,0;11.8682,1.9047,0;10.9991,2.3994,0;11.681,2.5866,0;9.0205,-1.077,0;9.8896,-1.5717,0;9.2077,-1.7589,0;4.0893,1.9411,0;4.5895,1.0752,0;10.5045,1.5303,0;11.3736,1.0356,0;10.3843,-.7026,0;9.5152,-.2079,0;10.8789,.1665,0;7.5081,-.0586,0;5.4554,1.5754,0;4.9552,2.4413,0;
Duplicates	CHEMBL5190380_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p7.sdf