CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190380_p0 (2532594)

Formula C₂₅H₃₂N₂O₄

MW 424.54

InChIKey UHHXCZCPMDZSQR-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.573

PSA 87.66

MR 122.284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.11569

PM7_Total_Energy_ev -5056.58613

PM7_Electronic_Energy_ev -45378.932

PM7_Dipole_Debye 6.064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 458.11

PM7_COSMO_Volue_cubic_ang 543.52

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.881471796000503

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(2-naphthylmethylamino)cyclohexene-1-carboxylic acid

SMILES c1ccc2cc(ccc2c1)CNC3CC(=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)NCc1ccc2c(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/h27,29H

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)/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:20,21,19,23,24,1,2,3,4,6,5,7,15,11,22,14,10,8,9,12,25,17,16,18,13,27,26,29,30,28,31/E:(1,2)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;8.6975,1.4717,0;8.3493,.5343,0;8.9893,-.2341,0;6.2094,4.3339,0;7.3644,.3614,0;8.0542,2.2441,0;6.7211,1.1338,0;7.0627,2.0791,0;6.215,5.3339,0;11.4337,1.868,0;9.4533,5.3434,0;4.3394,1.5081,0;10.9386,2.7369,0;9.9484,4.4745,0;10.4435,3.6057,0;7.0726,3.829,0;5.2053,2.0084,0;9.9747,-.0641,0;5.3406,3.8388,0;8.6439,-1.1725,0;9.5747,3.1106,0;-.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;9.1904,1.556,0;6.9307,.1126,0;7.5346,-.1088,0;7.8868,2.7153,0;6.399,.7513,0;6.5705,2.1667,0;5.715,5.3367,0;6.715,5.3311,0;6.2178,5.8339,0;11.8681,2.1156,0;10.9993,1.6205,0;11.6813,1.4336,0;9.0189,5.0958,0;9.8877,5.5909,0;9.2057,5.7778,0;4.0893,1.9411,0;4.5895,1.0752,0;10.5042,2.4893,0;11.373,2.9844,0;10.3828,4.7221,0;9.514,4.227,0;10.8779,3.8533,0;7.507,4.0766,0;5.2051,2.5084,0;8.9638,-1.5567,0;

Duplicates CHEMBL5190380_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.sdf

Formula	C₂₅H₃₂N₂O₄
MW	424.54
InChIKey	UHHXCZCPMDZSQR-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.573
PSA	87.66
MR	122.284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.11569
PM7_Total_Energy_ev	-5056.58613
PM7_Electronic_Energy_ev	-45378.932
PM7_Dipole_Debye	6.064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	458.11
PM7_COSMO_Volue_cubic_ang	543.52
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.881471796000503
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-3-(1-ethylpropoxy)-5-(2-naphthylmethylamino)cyclohexene-1-carboxylic acid
SMILES	c1ccc2cc(ccc2c1)CNC3CC(=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)NCc1ccc2c(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/h27,29H
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)/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:20,21,19,23,24,1,2,3,4,6,5,7,15,11,22,14,10,8,9,12,25,17,16,18,13,27,26,29,30,28,31/E:(1,2)(4,5)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;8.6975,1.4717,0;8.3493,.5343,0;8.9893,-.2341,0;6.2094,4.3339,0;7.3644,.3614,0;8.0542,2.2441,0;6.7211,1.1338,0;7.0627,2.0791,0;6.215,5.3339,0;11.4337,1.868,0;9.4533,5.3434,0;4.3394,1.5081,0;10.9386,2.7369,0;9.9484,4.4745,0;10.4435,3.6057,0;7.0726,3.829,0;5.2053,2.0084,0;9.9747,-.0641,0;5.3406,3.8388,0;8.6439,-1.1725,0;9.5747,3.1106,0;-.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;9.1904,1.556,0;6.9307,.1126,0;7.5346,-.1088,0;7.8868,2.7153,0;6.399,.7513,0;6.5705,2.1667,0;5.715,5.3367,0;6.715,5.3311,0;6.2178,5.8339,0;11.8681,2.1156,0;10.9993,1.6205,0;11.6813,1.4336,0;9.0189,5.0958,0;9.8877,5.5909,0;9.2057,5.7778,0;4.0893,1.9411,0;4.5895,1.0752,0;10.5042,2.4893,0;11.373,2.9844,0;10.3828,4.7221,0;9.514,4.227,0;10.8779,3.8533,0;7.507,4.0766,0;5.2051,2.5084,0;8.9638,-1.5567,0;
Duplicates	CHEMBL5190380_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190380_p0.sdf