CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16126_p0 (12853)

Formula C₃₆H₃₉NO₅

MW 565.71

InChIKey WPYWMXNXEZFMAK-OMTDIAJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 7.0486

PSA 87.07

MR 166.41

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.01124

PM7_Total_Energy_ev -6610.98718

PM7_Electronic_Energy_ev -72055.34542

PM7_Dipole_Debye 1.19497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 530.33

PM7_COSMO_Volue_cubic_ang 745.2

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.761816452686638

OPENEYE_Name 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

SMILES c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(Cc4ccc(cc4)C(=O)O)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCN(Cc1ccc(cc1)C(=O)O)CCc1ccccc1OCc1ccc(cc1)CCc1ccccc1

InChI 1/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)/f/h38,40H

InChI_3D 1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

AuxInfo 1/1/N:1,2,3,4,5,33,34,8,9,10,17,32,27,28,13,14,15,16,11,12,6,7,29,36,35,30,31,19,20,21,22,23,18,24,26,25,37,39,41,38,40,42/E:(2,3)(8,9)(15,16)(17,18)(19,20)(21,22)(38,39)(40,41)/F:1,2,3,4,5,33,34,8,9,10,17,32,27,28,13,14,15,16,11,12,6,7,29,36,35,30,31,19,20,21,22,23,18,24,26,25,37,41,39,40,38,42/E:(2,3)(8,9)(15,16)(17,18)(19,20)(21,22)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;;d13;s14;s5;s6d7;d8s9;s13d14;s11d12;s15d16;d10;d17s23;s18;;s19;s20s27;s23;s21;s22;s26;s32;s33;s29;s34;s30s35s36;d25;d26;s25;s26;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6071,10.526,0;2.61,9.526,0;-.8438,15.5439,0;-2.5788,15.549,0;-.8675,1.5027,0;.8675,1.5027,0;1.7425,11.0285,0;-.8468,14.5387,0;-2.5818,14.5438,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7395,9.0234,0;-1.7098,16.044,0;0,2.0104,0;0,5.0104,0;-1.7158,14.0336,0;0,7.0208,0;.872,10.5259,0;.866,9.5208,0;-1.7069,17.044,0;-6.0592,9.5464,0;0,3.0104,0;0,4.0104,0;.0074,11.0285,0;-1.7187,13.0336,0;0,8.0208,0;-5.1917,10.0438,0;-4.3242,10.5413,0;-3.4567,11.0387,0;-.8571,11.531,0;-2.5892,11.5361,0;-1.7217,12.0336,0;-.8394,17.5414,0;-6.9237,10.0489,0;-2.5714,17.5465,0;-6.0621,8.5464,0;0,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,10.776,0;3.0434,9.2766,0;-.4104,15.7933,0;-3.0107,15.8009,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7432,11.5285,0;-.4138,14.2887,0;-3.0163,14.2964,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;1.7409,8.5234,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.2439,10.5962,0;.2587,11.4608,0;-1.2187,13.0321,0;-2.2187,13.0351,0;-.5,8.0208,0;.5,8.0208,0;-5.4404,10.4776,0;-4.943,9.6101,0;-4.5729,10.975,0;-4.0755,10.1075,0;-3.7054,11.4725,0;-3.208,10.605,0;-1.1084,11.0988,0;-.6059,11.9633,0;-2.8379,11.9699,0;-2.3405,11.1024,0;-2.57,18.0465,0;-6.4959,8.2977,0;

Duplicates DB16126_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.sdf

Formula	C₃₆H₃₉NO₅
MW	565.71
InChIKey	WPYWMXNXEZFMAK-OMTDIAJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	7.0486
PSA	87.07
MR	166.41
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.01124
PM7_Total_Energy_ev	-6610.98718
PM7_Electronic_Energy_ev	-72055.34542
PM7_Dipole_Debye	1.19497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	530.33
PM7_COSMO_Volue_cubic_ang	745.2
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.761816452686638
OPENEYE_Name	4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILES	c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(Cc4ccc(cc4)C(=O)O)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCN(Cc1ccc(cc1)C(=O)O)CCc1ccccc1OCc1ccc(cc1)CCc1ccccc1
InChI	1/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)/f/h38,40H
InChI_3D	1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
AuxInfo	1/1/N:1,2,3,4,5,33,34,8,9,10,17,32,27,28,13,14,15,16,11,12,6,7,29,36,35,30,31,19,20,21,22,23,18,24,26,25,37,39,41,38,40,42/E:(2,3)(8,9)(15,16)(17,18)(19,20)(21,22)(38,39)(40,41)/F:1,2,3,4,5,33,34,8,9,10,17,32,27,28,13,14,15,16,11,12,6,7,29,36,35,30,31,19,20,21,22,23,18,24,26,25,37,41,39,40,38,42/E:(2,3)(8,9)(15,16)(17,18)(19,20)(21,22)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;d6;s7;;;d13;s14;s5;s6d7;d8s9;s13d14;s11d12;s15d16;d10;d17s23;s18;;s19;s20s27;s23;s21;s22;s26;s32;s33;s29;s34;s30s35s36;d25;d26;s25;s26;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6071,10.526,0;2.61,9.526,0;-.8438,15.5439,0;-2.5788,15.549,0;-.8675,1.5027,0;.8675,1.5027,0;1.7425,11.0285,0;-.8468,14.5387,0;-2.5818,14.5438,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7395,9.0234,0;-1.7098,16.044,0;0,2.0104,0;0,5.0104,0;-1.7158,14.0336,0;0,7.0208,0;.872,10.5259,0;.866,9.5208,0;-1.7069,17.044,0;-6.0592,9.5464,0;0,3.0104,0;0,4.0104,0;.0074,11.0285,0;-1.7187,13.0336,0;0,8.0208,0;-5.1917,10.0438,0;-4.3242,10.5413,0;-3.4567,11.0387,0;-.8571,11.531,0;-2.5892,11.5361,0;-1.7217,12.0336,0;-.8394,17.5414,0;-6.9237,10.0489,0;-2.5714,17.5465,0;-6.0621,8.5464,0;0,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,10.776,0;3.0434,9.2766,0;-.4104,15.7933,0;-3.0107,15.8009,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7432,11.5285,0;-.4138,14.2887,0;-3.0163,14.2964,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;1.7409,8.5234,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.2439,10.5962,0;.2587,11.4608,0;-1.2187,13.0321,0;-2.2187,13.0351,0;-.5,8.0208,0;.5,8.0208,0;-5.4404,10.4776,0;-4.943,9.6101,0;-4.5729,10.975,0;-4.0755,10.1075,0;-3.7054,11.4725,0;-3.208,10.605,0;-1.1084,11.0988,0;-.6059,11.9633,0;-2.8379,11.9699,0;-2.3405,11.1024,0;-2.57,18.0465,0;-6.4959,8.2977,0;
Duplicates	DB16126_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p0.sdf