CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193354_p0 (2535838)

Formula C₂₉H₃₄N₂O₄

MW 474.6

InChIKey OGHBLOPMWJOCKL-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

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 4.19

logP 5.7262

PSA 87.66

MR 139.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.96834

PM7_Total_Energy_ev -5574.41404

PM7_Electronic_Energy_ev -54313.74429

PM7_Dipole_Debye 4.5213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -1.524

PM7_COSMO_Area_square_ang 490.89

PM7_COSMO_Volue_cubic_ang 603.18

PM7_Electron_Affinity_ev 1.524

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 6.655

PM7_Global_Hardness_ev 3.3275

PM7_Global_Softness_ev 0.3005259203606311

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.831875

PM7_Electrophilicity_ev 3.5367471450037566

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-(9-anthrylmethylamino)-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

SMILES c1ccc2c(c1)cc3ccccc3c2CNC4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1c2ccccc2cc2c1cccc2)C(=O)O)CC

InChI 1/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(33,34)/F:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,34,32,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;4.1516,5.8969,0;4.7912,5.1282,0;5.7762,5.3006,0;.4305,5.1643,0;4.4507,4.1879,0;3.1614,5.7236,0;3.4605,4.0146,0;2.8109,4.7816,0;-.4339,5.6671,0;5.1679,7.7172,0;1.1679,7.7301,0;2.5985,2.5123,0;4.1679,7.7204,0;2.1679,7.7268,0;3.1679,7.7236,0;1.2982,5.6615,0;2.5959,3.5123,0;6.1194,6.2399,0;.4273,4.1643,0;6.418,4.5337,0;3.1647,6.7236,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;4.3239,6.3663,0;4.4505,3.6879,0;4.9432,4.1014,0;2.6695,5.813,0;3.6319,3.5449,0;2.4898,4.3983,0;-.6853,5.2349,0;-.1825,6.0993,0;-.8661,5.9185,0;5.1695,8.2172,0;5.1663,7.2172,0;5.6679,7.7155,0;1.1663,7.2301,0;1.1695,8.2301,0;.6679,7.7317,0;2.0985,2.511,0;3.0985,2.5136,0;4.1663,7.2204,0;4.1695,8.2204,0;2.1695,8.2268,0;2.1663,7.2268,0;3.1695,8.2236,0;1.2998,6.1615,0;2.1622,3.7611,0;6.9105,4.6199,0;

Duplicates CHEMBL5193354_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.sdf

Formula	C₂₉H₃₄N₂O₄
MW	474.6
InChIKey	OGHBLOPMWJOCKL-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
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	4.19
logP	5.7262
PSA	87.66
MR	139.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.96834
PM7_Total_Energy_ev	-5574.41404
PM7_Electronic_Energy_ev	-54313.74429
PM7_Dipole_Debye	4.5213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-1.524
PM7_COSMO_Area_square_ang	490.89
PM7_COSMO_Volue_cubic_ang	603.18
PM7_Electron_Affinity_ev	1.524
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	6.655
PM7_Global_Hardness_ev	3.3275
PM7_Global_Softness_ev	0.3005259203606311
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.831875
PM7_Electrophilicity_ev	3.5367471450037566
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-(9-anthrylmethylamino)-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1ccc2c(c1)cc3ccccc3c2CNC4CC(=CC(C4NC(=O)C)OC(CC)CC)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)NCc1c2ccccc2cc2c1cccc2)C(=O)O)CC
InChI	1/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C29H34N2O4/c1-4-22(5-2)35-27-16-21(29(33)34)15-26(28(27)31-18(3)32)30-17-25-23-12-8-6-10-19(23)14-20-11-7-9-13-24(20)25/h6-14,16,22,26-28,30H,4-5,15,17H2,1-3H3,(H,31,32)(H,33,34)/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,32,34,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)(33,34)/F:24,25,23,27,28,1,2,3,4,5,6,7,8,9,19,15,26,18,10,11,16,29,12,13,14,21,20,22,17,31,30,33,34,32,35/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;;d15;s16;;s16;s15;s19;s20s21;s18;;;s14;s24;s25;s27s28;s18s22;s21s26;d17;d18;s17;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s34;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;4.1516,5.8969,0;4.7912,5.1282,0;5.7762,5.3006,0;.4305,5.1643,0;4.4507,4.1879,0;3.1614,5.7236,0;3.4605,4.0146,0;2.8109,4.7816,0;-.4339,5.6671,0;5.1679,7.7172,0;1.1679,7.7301,0;2.5985,2.5123,0;4.1679,7.7204,0;2.1679,7.7268,0;3.1679,7.7236,0;1.2982,5.6615,0;2.5959,3.5123,0;6.1194,6.2399,0;.4273,4.1643,0;6.418,4.5337,0;3.1647,6.7236,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;4.3239,6.3663,0;4.4505,3.6879,0;4.9432,4.1014,0;2.6695,5.813,0;3.6319,3.5449,0;2.4898,4.3983,0;-.6853,5.2349,0;-.1825,6.0993,0;-.8661,5.9185,0;5.1695,8.2172,0;5.1663,7.2172,0;5.6679,7.7155,0;1.1663,7.2301,0;1.1695,8.2301,0;.6679,7.7317,0;2.0985,2.511,0;3.0985,2.5136,0;4.1663,7.2204,0;4.1695,8.2204,0;2.1695,8.2268,0;2.1663,7.2268,0;3.1695,8.2236,0;1.2998,6.1615,0;2.1622,3.7611,0;6.9105,4.6199,0;
Duplicates	CHEMBL5193354_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193354_p0.sdf