CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195948 (2538698)

Formula C₂₉H₂₉NO₅

MW 471.55

InChIKey UOPRGBJGZHWCFE-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

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 5.17

logP 5.9479

PSA 95.86

MR 133.144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.69059

PM7_Total_Energy_ev -5615.33534

PM7_Electronic_Energy_ev -51649.41214

PM7_Dipole_Debye 4.35133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 456.49

PM7_COSMO_Volue_cubic_ang 552.99

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 3.4460718794741636

OPENEYE_Name 7-[3-(1-adamantyl)-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1ccc(c2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)OCC(=O)NO

Canonical_SMILES ONC(=O)COc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)cc(cc2)C(=O)O

InChI 1/C29H29NO5/c31-27(30-34)16-35-26-6-5-22(21-3-1-20-2-4-23(28(32)33)11-24(20)10-21)12-25(26)29-13-17-7-18(14-29)9-19(8-17)15-29/h1-6,10-12,17-19,34H,7-9,13-16H2,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C29H29NO5/c31-27(30-34)16-35-26-6-5-22(21-3-1-20-2-4-23(28(32)33)11-24(20)10-21)12-25(26)29-13-17-7-18(14-29)9-19(8-17)15-29/h1-6,10-12,17-19,34H,7-9,13-16H2,(H,30,31)(H,32,33)/t17-,18+,19-,29-

AuxInfo 1/1/N:1,2,3,5,4,6,19,20,21,7,8,9,22,23,24,29,25,26,27,10,12,13,14,11,15,16,18,17,28,30,32,31,33,34,35/E:(7,8,9)(13,14,15)(17,18,19)(32,33)/F:1,2,3,5,4,6,19,20,21,7,8,9,22,23,24,29,25,26,27,10,12,13,14,11,15,16,18,17,28,30,32,33,31,34,35/E:(7,8,9)(13,14,15)(17,18,19)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s1s2;s7s8d10;s3d7;s4d9s12;s5d8;s9;s6d15;s14;;;;;;;;s19s20s22;s19s21s23;s20s21s24;s15s22s23s24;s18;s18;d17;d18;s17;s30;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s30;s33;s34;/rC:-.695,6.86,0;-2.4303,6.9062,0;.1597,6.3399,0;1.8638,5.2972,0;-3.314,6.4278,0;2.7225,4.7746,0;-.7472,4.8494,0;-2.4799,4.8955,0;.9619,3.815,0;-1.5768,6.385,0;-1.6016,5.3796,0;.1336,5.3345,0;.9879,4.8147,0;-3.3388,5.4224,0;1.8206,3.2925,0;2.7053,3.7696,0;-4.2174,4.9449,0;5.3142,4.2096,0;;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;4.4369,3.7297,0;5.3372,5.2093,0;-5.0703,5.4669,0;6.1685,3.6898,0;-4.2431,3.9452,0;6.2146,5.6892,0;3.5595,3.2498,0;-.6819,7.3599,0;-2.4173,7.406,0;.5987,6.5792,0;1.8746,5.797,0;-3.7404,6.689,0;3.1605,5.0159,0;-.7602,4.3496,0;-2.4915,4.3956,0;.5229,3.5757,0;-.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;4.6768,3.291,0;4.1969,4.1684,0;4.9101,5.4692,0;-4.6824,3.7064,0;6.2261,6.1891,0;

Duplicates CHEMBL5195948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.sdf

Formula	C₂₉H₂₉NO₅
MW	471.55
InChIKey	UOPRGBJGZHWCFE-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
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	5.17
logP	5.9479
PSA	95.86
MR	133.144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.69059
PM7_Total_Energy_ev	-5615.33534
PM7_Electronic_Energy_ev	-51649.41214
PM7_Dipole_Debye	4.35133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	456.49
PM7_COSMO_Volue_cubic_ang	552.99
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	3.4460718794741636
OPENEYE_Name	7-[3-(1-adamantyl)-4-[2-(hydroxyamino)-2-oxo-ethoxy]phenyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1ccc(c2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)OCC(=O)NO
Canonical_SMILES	ONC(=O)COc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)cc(cc2)C(=O)O
InChI	1/C29H29NO5/c31-27(30-34)16-35-26-6-5-22(21-3-1-20-2-4-23(28(32)33)11-24(20)10-21)12-25(26)29-13-17-7-18(14-29)9-19(8-17)15-29/h1-6,10-12,17-19,34H,7-9,13-16H2,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C29H29NO5/c31-27(30-34)16-35-26-6-5-22(21-3-1-20-2-4-23(28(32)33)11-24(20)10-21)12-25(26)29-13-17-7-18(14-29)9-19(8-17)15-29/h1-6,10-12,17-19,34H,7-9,13-16H2,(H,30,31)(H,32,33)/t17-,18+,19-,29-
AuxInfo	1/1/N:1,2,3,5,4,6,19,20,21,7,8,9,22,23,24,29,25,26,27,10,12,13,14,11,15,16,18,17,28,30,32,31,33,34,35/E:(7,8,9)(13,14,15)(17,18,19)(32,33)/F:1,2,3,5,4,6,19,20,21,7,8,9,22,23,24,29,25,26,27,10,12,13,14,11,15,16,18,17,28,30,32,33,31,34,35/E:(7,8,9)(13,14,15)(17,18,19)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s1s2;s7s8d10;s3d7;s4d9s12;s5d8;s9;s6d15;s14;;;;;;;;s19s20s22;s19s21s23;s20s21s24;s15s22s23s24;s18;s18;d17;d18;s17;s30;s16s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;s29;s30;s33;s34;/rC:-.695,6.86,0;-2.4303,6.9062,0;.1597,6.3399,0;1.8638,5.2972,0;-3.314,6.4278,0;2.7225,4.7746,0;-.7472,4.8494,0;-2.4799,4.8955,0;.9619,3.815,0;-1.5768,6.385,0;-1.6016,5.3796,0;.1336,5.3345,0;.9879,4.8147,0;-3.3388,5.4224,0;1.8206,3.2925,0;2.7053,3.7696,0;-4.2174,4.9449,0;5.3142,4.2096,0;;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;4.4369,3.7297,0;5.3372,5.2093,0;-5.0703,5.4669,0;6.1685,3.6898,0;-4.2431,3.9452,0;6.2146,5.6892,0;3.5595,3.2498,0;-.6819,7.3599,0;-2.4173,7.406,0;.5987,6.5792,0;1.8746,5.797,0;-3.7404,6.689,0;3.1605,5.0159,0;-.7602,4.3496,0;-2.4915,4.3956,0;.5229,3.5757,0;-.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;4.6768,3.291,0;4.1969,4.1684,0;4.9101,5.4692,0;-4.6824,3.7064,0;6.2261,6.1891,0;
Duplicates	CHEMBL5195948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195948.sdf