CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16126_p7 (12854)

Formula C₃₆H₃₈NO₅

MW 564.7

InChIKey WPYWMXNXEZFMAK-IJQAGGCLNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.82

logP 5.6315

PSA 88.27

MR 167.668

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.41787

PM7_Total_Energy_ev -6597.6586

PM7_Electronic_Energy_ev -71866.2697

PM7_Dipole_Debye 21.09599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.321

PM7_LUMO_Energy_ev 0.696

PM7_COSMO_Area_square_ang 519.93

PM7_COSMO_Volue_cubic_ang 736.61

PM7_Electron_Affinity_ev -0.696

PM7_Ionization_Energy_ev 5.321

PM7_Energy_Gap_ev 6.017

PM7_Global_Hardness_ev 3.0085

PM7_Global_Softness_ev 0.33239155725444575

PM7_Chemical_Potential_ev -2.3125

PM7_Electronigativity_ev 2.3125

PM7_Back_Donation_Energy_ev -0.752125

PM7_Electrophilicity_ev 0.8887578942994848

OPENEYE_Name 4-[[(~{S})-4-carboxylatobutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]ammonio]methyl]benzoate

SMILES c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[NH+](Cc4ccc(cc4)C(=O)[O-])CCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCC[N@H+](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)/p-1/fC36H38NO5/h37H/q-1

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)/p+1

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:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6071,10.526,0;2.61,9.526,0;-2.7371,8.5606,0;-4.2371,9.4325,0;-.8675,1.5027,0;.8675,1.5027,0;1.7425,11.0285,0;-2.2319,9.4296,0;-3.7319,10.3015,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7395,9.0234,0;-3.7371,8.5664,0;0,2.0104,0;0,5.0104,0;-2.7268,10.3045,0;0,7.0208,0;.872,10.5259,0;.866,9.5208,0;-4.2397,7.7019,0;-6.0444,14.5464,0;0,3.0104,0;0,4.0104,0;.0074,11.0285,0;-2.2242,11.169,0;0,8.0208,0;-5.1799,14.0438,0;-4.3153,13.5412,0;-3.4508,13.0387,0;-.8571,11.531,0;-2.5862,12.5361,0;-1.7217,12.0336,0;-3.7422,6.8344,0;-6.9119,14.0489,0;-5.2397,7.7048,0;-6.0415,15.5463,0;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;-2.489,8.1264,0;-4.7371,9.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7432,11.5285,0;-1.732,9.4266,0;-3.9819,10.7345,0;-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;.2587,11.4608,0;-.2439,10.5962,0;-1.792,10.9178,0;-2.6565,11.4203,0;-.5,8.0208,0;.5,8.0208,0;-5.4311,13.6115,0;-4.9286,14.4761,0;-4.5666,13.109,0;-4.064,13.9735,0;-3.7021,12.6064,0;-3.1995,13.471,0;-.6059,11.9633,0;-1.1084,11.0988,0;-2.8375,12.1039,0;-2.335,12.9684,0;-1.4704,12.4659,0;

Duplicates DB16126_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.sdf

Formula	C₃₆H₃₈NO₅
MW	564.7
InChIKey	WPYWMXNXEZFMAK-IJQAGGCLNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.82
logP	5.6315
PSA	88.27
MR	167.668
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.41787
PM7_Total_Energy_ev	-6597.6586
PM7_Electronic_Energy_ev	-71866.2697
PM7_Dipole_Debye	21.09599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.321
PM7_LUMO_Energy_ev	0.696
PM7_COSMO_Area_square_ang	519.93
PM7_COSMO_Volue_cubic_ang	736.61
PM7_Electron_Affinity_ev	-0.696
PM7_Ionization_Energy_ev	5.321
PM7_Energy_Gap_ev	6.017
PM7_Global_Hardness_ev	3.0085
PM7_Global_Softness_ev	0.33239155725444575
PM7_Chemical_Potential_ev	-2.3125
PM7_Electronigativity_ev	2.3125
PM7_Back_Donation_Energy_ev	-0.752125
PM7_Electrophilicity_ev	0.8887578942994848
OPENEYE_Name	4-[[(~{S})-4-carboxylatobutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]ammonio]methyl]benzoate
SMILES	c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[NH+](Cc4ccc(cc4)C(=O)[O-])CCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCC[N@H+](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)/p-1/fC36H38NO5/h37H/q-1
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)/p+1
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:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-O-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6071,10.526,0;2.61,9.526,0;-2.7371,8.5606,0;-4.2371,9.4325,0;-.8675,1.5027,0;.8675,1.5027,0;1.7425,11.0285,0;-2.2319,9.4296,0;-3.7319,10.3015,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;1.7395,9.0234,0;-3.7371,8.5664,0;0,2.0104,0;0,5.0104,0;-2.7268,10.3045,0;0,7.0208,0;.872,10.5259,0;.866,9.5208,0;-4.2397,7.7019,0;-6.0444,14.5464,0;0,3.0104,0;0,4.0104,0;.0074,11.0285,0;-2.2242,11.169,0;0,8.0208,0;-5.1799,14.0438,0;-4.3153,13.5412,0;-3.4508,13.0387,0;-.8571,11.531,0;-2.5862,12.5361,0;-1.7217,12.0336,0;-3.7422,6.8344,0;-6.9119,14.0489,0;-5.2397,7.7048,0;-6.0415,15.5463,0;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;-2.489,8.1264,0;-4.7371,9.4332,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7432,11.5285,0;-1.732,9.4266,0;-3.9819,10.7345,0;-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;.2587,11.4608,0;-.2439,10.5962,0;-1.792,10.9178,0;-2.6565,11.4203,0;-.5,8.0208,0;.5,8.0208,0;-5.4311,13.6115,0;-4.9286,14.4761,0;-4.5666,13.109,0;-4.064,13.9735,0;-3.7021,12.6064,0;-3.1995,13.471,0;-.6059,11.9633,0;-1.1084,11.0988,0;-2.8375,12.1039,0;-2.335,12.9684,0;-1.4704,12.4659,0;
Duplicates	DB16126_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16126_p7.sdf