CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190445 (2532669)

Formula C₃₀H₃₅NO₅

MW 489.61

InChIKey FXOLTNOTRBSYRL-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 6.3646

PSA 95.86

MR 139.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.79747

PM7_Total_Energy_ev -5819.45794

PM7_Electronic_Energy_ev -54969.09985

PM7_Dipole_Debye 2.79704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 496.3

PM7_COSMO_Volue_cubic_ang 604.24

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.075285403804964

OPENEYE_Name (~{E})-3-[4-[3-(1-adamantyl)-4-[5-(hydroxyamino)-5-oxo-pentoxy]phenyl]phenyl]prop-2-enoic acid

SMILES c1cc(ccc1c2ccc(c(c2)C34CC5CC(C3)CC(C5)C4)OCCCCC(=O)NO)C=CC(=O)O

Canonical_SMILES ONC(=O)CCCCOc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc(cc1)/C=C/C(=O)O

InChI 1/C30H35NO5/c32-28(31-35)3-1-2-12-36-27-10-9-25(24-7-4-20(5-8-24)6-11-29(33)34)16-26(27)30-17-21-13-22(18-30)15-23(14-21)19-30/h4-11,16,21-23,35H,1-3,12-15,17-19H2,(H,31,32)(H,33,34)/f/h31,33H

InChI_3D 1S/C30H35NO5/c32-28(31-35)3-1-2-12-36-27-10-9-25(24-7-4-20(5-8-24)6-11-29(33)34)16-26(27)30-17-21-13-22(18-30)15-23(14-21)19-30/h4-11,16,21-23,35H,1-3,12-15,17-19H2,(H,31,32)(H,33,34)/b11-6+/t21-,22+,23-,30-

AuxInfo 1/1/N:28,29,27,4,5,13,1,2,3,6,14,30,17,18,19,7,20,21,22,10,23,24,25,8,9,11,12,16,15,26,31,33,32,34,35,36/E:(4,5)(7,8)(13,14,15)(17,18,19)(21,22,23)(33,34)/F:28,29,27,4,5,13,1,2,3,6,14,30,17,18,19,7,20,21,22,10,23,24,25,8,9,11,12,16,15,26,31,33,34,32,35,36/E:(4,5)(7,8)(13,14,15)(17,18,19)(21,22,23)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s7;s6d11;s10;w13;s14;;;;;;;;s17s18s20;s17s19s21;s18s19s22;s11s20s21s22;s16;s27;s28;s29;s16;d15;d16;s15;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:-.7424,4.8521,0;.1595,6.3342,0;1.8638,5.2972,0;-1.6011,5.3746,0;-.6992,6.8568,0;2.7225,4.7746,0;.9619,3.815,0;.1336,5.3345,0;.9879,4.8147,0;-1.5838,6.3796,0;1.8206,3.2925,0;2.7053,3.7696,0;-2.4381,6.8994,0;-3.3154,6.4195,0;-4.1697,6.9394,0;7.9462,5.6493,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;7.0688,5.1694,0;6.1915,4.6895,0;5.3142,4.2096,0;4.4369,3.7297,0;7.9692,6.649,0;-4.1466,7.9391,0;8.8004,5.1295,0;-5.047,6.4595,0;8.8465,7.1289,0;3.5595,3.2498,0;-.7532,4.3522,0;.5985,6.5735,0;1.8746,5.797,0;-2.039,5.1334,0;-.6862,7.3566,0;3.1605,5.0159,0;.5229,3.5757,0;-2.4266,7.3993,0;-3.327,5.9197,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;7.3088,4.7307,0;6.8289,5.6081,0;6.4315,4.2508,0;5.9516,5.1282,0;5.5541,3.7709,0;5.0742,4.6483,0;4.6768,3.291,0;4.1969,4.1684,0;7.5421,6.9089,0;-5.4742,6.7194,0;8.8581,7.6288,0;

Duplicates CHEMBL5190445

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.sdf

Formula	C₃₀H₃₅NO₅
MW	489.61
InChIKey	FXOLTNOTRBSYRL-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	6.3646
PSA	95.86
MR	139.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.79747
PM7_Total_Energy_ev	-5819.45794
PM7_Electronic_Energy_ev	-54969.09985
PM7_Dipole_Debye	2.79704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	496.3
PM7_COSMO_Volue_cubic_ang	604.24
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.075285403804964
OPENEYE_Name	(~{E})-3-[4-[3-(1-adamantyl)-4-[5-(hydroxyamino)-5-oxo-pentoxy]phenyl]phenyl]prop-2-enoic acid
SMILES	c1cc(ccc1c2ccc(c(c2)C34CC5CC(C3)CC(C5)C4)OCCCCC(=O)NO)C=CC(=O)O
Canonical_SMILES	ONC(=O)CCCCOc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc(cc1)/C=C/C(=O)O
InChI	1/C30H35NO5/c32-28(31-35)3-1-2-12-36-27-10-9-25(24-7-4-20(5-8-24)6-11-29(33)34)16-26(27)30-17-21-13-22(18-30)15-23(14-21)19-30/h4-11,16,21-23,35H,1-3,12-15,17-19H2,(H,31,32)(H,33,34)/f/h31,33H
InChI_3D	1S/C30H35NO5/c32-28(31-35)3-1-2-12-36-27-10-9-25(24-7-4-20(5-8-24)6-11-29(33)34)16-26(27)30-17-21-13-22(18-30)15-23(14-21)19-30/h4-11,16,21-23,35H,1-3,12-15,17-19H2,(H,31,32)(H,33,34)/b11-6+/t21-,22+,23-,30-
AuxInfo	1/1/N:28,29,27,4,5,13,1,2,3,6,14,30,17,18,19,7,20,21,22,10,23,24,25,8,9,11,12,16,15,26,31,33,32,34,35,36/E:(4,5)(7,8)(13,14,15)(17,18,19)(21,22,23)(33,34)/F:28,29,27,4,5,13,1,2,3,6,14,30,17,18,19,7,20,21,22,10,23,24,25,8,9,11,12,16,15,26,31,33,34,32,35,36/E:(4,5)(7,8)(13,14,15)(17,18,19)(21,22,23)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s7;s6d11;s10;w13;s14;;;;;;;;s17s18s20;s17s19s21;s18s19s22;s11s20s21s22;s16;s27;s28;s29;s16;d15;d16;s15;s31;s12s30;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:-.7424,4.8521,0;.1595,6.3342,0;1.8638,5.2972,0;-1.6011,5.3746,0;-.6992,6.8568,0;2.7225,4.7746,0;.9619,3.815,0;.1336,5.3345,0;.9879,4.8147,0;-1.5838,6.3796,0;1.8206,3.2925,0;2.7053,3.7696,0;-2.4381,6.8994,0;-3.3154,6.4195,0;-4.1697,6.9394,0;7.9462,5.6493,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;7.0688,5.1694,0;6.1915,4.6895,0;5.3142,4.2096,0;4.4369,3.7297,0;7.9692,6.649,0;-4.1466,7.9391,0;8.8004,5.1295,0;-5.047,6.4595,0;8.8465,7.1289,0;3.5595,3.2498,0;-.7532,4.3522,0;.5985,6.5735,0;1.8746,5.797,0;-2.039,5.1334,0;-.6862,7.3566,0;3.1605,5.0159,0;.5229,3.5757,0;-2.4266,7.3993,0;-3.327,5.9197,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;7.3088,4.7307,0;6.8289,5.6081,0;6.4315,4.2508,0;5.9516,5.1282,0;5.5541,3.7709,0;5.0742,4.6483,0;4.6768,3.291,0;4.1969,4.1684,0;7.5421,6.9089,0;-5.4742,6.7194,0;8.8581,7.6288,0;
Duplicates	CHEMBL5190445
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190445.sdf