CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12808 (10585)

Formula C₂₉H₃₃NO₄

MW 459.58

InChIKey MFBCDACCJCDGBA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 6.0526

PSA 70

MR 140.646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.89942

PM7_Total_Energy_ev -5374.49808

PM7_Electronic_Energy_ev -50391.84333

PM7_Dipole_Debye 2.2897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 468.72

PM7_COSMO_Volue_cubic_ang 589.02

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 2.8175807734883076

OPENEYE_Name 4-[3-(3-~{tert}-butyl-4-pyrrolidin-1-yl-phenyl)-4-(2-hydroxyethoxy)phenyl]benzoic acid

SMILES c1cc(ccc1c2ccc(c(c2)c3ccc(c(c3)C(C)(C)C)N4CCCC4)OCCO)C(=O)O

Canonical_SMILES OCCOc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N1CCCC1)c1ccc(cc1)C(=O)O

InChI 1/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:24,25,26,20,21,1,2,5,6,3,4,7,8,22,23,27,28,9,10,11,15,12,13,14,16,17,18,19,29,30,33,31,32,34/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)(32,33)/F:24,25,26,20,21,1,2,5,6,3,4,7,8,22,23,27,28,9,10,11,15,12,13,14,16,17,18,19,29,30,33,32,31,34/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s4d9s11;s3d10;s9s13;s5d6;s10;s7d16;s8d14;s15;;s20;s20;s21;;;;;s27;s16s24s25s26;s17s22s23;d19;s19;s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;/rC:-2.1114,7.7914,0;-1.2507,9.2979,0;1.3633,4.8068,0;.4815,8.3081,0;-2.9842,8.2901,0;-2.1234,9.7966,0;1.3648,3.8016,0;1.3543,7.8094,0;-.3792,6.8017,0;-.3717,4.8042,0;-1.2491,8.2978,0;-.3808,7.8017,0;.4951,5.303,0;.4935,6.303,0;-2.9946,9.2952,0;-.3702,3.799,0;.4981,3.2926,0;1.3647,6.8043,0;-3.8629,9.7913,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3882,2.0594,0;-2.3857,3.7929,0;-2.7537,2.4274,0;3.9605,7.316,0;3.0968,6.8121,0;-1.8869,2.9261,0;.5008,1.5426,0;-3.8674,10.7913,0;-4.7267,9.2875,0;4.8243,7.8198,0;2.233,6.3082,0;-2.1085,7.2914,0;-.8184,9.5492,0;1.7956,5.0581,0;.4785,8.8081,0;-3.4153,8.0369,0;-2.1242,10.2966,0;1.799,3.5536,0;1.7854,8.0626,0;-.8115,6.5504,0;-.8047,5.0541,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9548,2.3088,0;-1.8215,1.81,0;-1.1388,1.626,0;-2.8191,3.5435,0;-2.6351,4.2262,0;-1.9523,4.0422,0;-2.5043,1.994,0;-3.0031,2.8607,0;-3.187,2.178,0;3.7086,7.7479,0;4.2125,6.8841,0;3.3487,6.3802,0;2.8448,7.244,0;-5.1608,9.5355,0;4.8221,8.3198,0;

Duplicates DB12808

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.sdf

Formula	C₂₉H₃₃NO₄
MW	459.58
InChIKey	MFBCDACCJCDGBA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	6.0526
PSA	70
MR	140.646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.89942
PM7_Total_Energy_ev	-5374.49808
PM7_Electronic_Energy_ev	-50391.84333
PM7_Dipole_Debye	2.2897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	468.72
PM7_COSMO_Volue_cubic_ang	589.02
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	2.8175807734883076
OPENEYE_Name	4-[3-(3-~{tert}-butyl-4-pyrrolidin-1-yl-phenyl)-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILES	c1cc(ccc1c2ccc(c(c2)c3ccc(c(c3)C(C)(C)C)N4CCCC4)OCCO)C(=O)O
Canonical_SMILES	OCCOc1ccc(cc1c1ccc(c(c1)C(C)(C)C)N1CCCC1)c1ccc(cc1)C(=O)O
InChI	1/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:24,25,26,20,21,1,2,5,6,3,4,7,8,22,23,27,28,9,10,11,15,12,13,14,16,17,18,19,29,30,33,31,32,34/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)(32,33)/F:24,25,26,20,21,1,2,5,6,3,4,7,8,22,23,27,28,9,10,11,15,12,13,14,16,17,18,19,29,30,33,32,31,34/E:(1,2,3)(4,5)(6,7)(8,9)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4;;;s1d2;s4d9s11;s3d10;s9s13;s5d6;s10;s7d16;s8d14;s15;;s20;s20;s21;;;;;s27;s16s24s25s26;s17s22s23;d19;s19;s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s32;s33;/rC:-2.1114,7.7914,0;-1.2507,9.2979,0;1.3633,4.8068,0;.4815,8.3081,0;-2.9842,8.2901,0;-2.1234,9.7966,0;1.3648,3.8016,0;1.3543,7.8094,0;-.3792,6.8017,0;-.3717,4.8042,0;-1.2491,8.2978,0;-.3808,7.8017,0;.4951,5.303,0;.4935,6.303,0;-2.9946,9.2952,0;-.3702,3.799,0;.4981,3.2926,0;1.3647,6.8043,0;-3.8629,9.7913,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.3882,2.0594,0;-2.3857,3.7929,0;-2.7537,2.4274,0;3.9605,7.316,0;3.0968,6.8121,0;-1.8869,2.9261,0;.5008,1.5426,0;-3.8674,10.7913,0;-4.7267,9.2875,0;4.8243,7.8198,0;2.233,6.3082,0;-2.1085,7.2914,0;-.8184,9.5492,0;1.7956,5.0581,0;.4785,8.8081,0;-3.4153,8.0369,0;-2.1242,10.2966,0;1.799,3.5536,0;1.7854,8.0626,0;-.8115,6.5504,0;-.8047,5.0541,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9548,2.3088,0;-1.8215,1.81,0;-1.1388,1.626,0;-2.8191,3.5435,0;-2.6351,4.2262,0;-1.9523,4.0422,0;-2.5043,1.994,0;-3.0031,2.8607,0;-3.187,2.178,0;3.7086,7.7479,0;4.2125,6.8841,0;3.3487,6.3802,0;2.8448,7.244,0;-5.1608,9.5355,0;4.8221,8.3198,0;
Duplicates	DB12808
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12808.sdf