CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04318 (4628)

Formula C₃₉H₄₃N₄O₆P

MW 694.77

InChIKey YQEMFOGNUTYMTJ-KDOBTPFZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.13

logP 7.5673

PSA 173.42

MR 194.62

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.53949

PM7_Total_Energy_ev -8064.95569

PM7_Electronic_Energy_ev -98245.64903

PM7_Dipole_Debye 4.14744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 579.12

PM7_COSMO_Volue_cubic_ang 851.64

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.4092542306297595

OPENEYE_Name [(2~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-5-phenyl-pentyl]-[(1~{S})-1-(benzyloxycarbonylamino)-2-phenyl-ethyl]phosphinic acid

SMILES c1ccc(cc1)CCCC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CP(=O)(C(Cc4ccccc4)NC(=O)OCc5ccccc5)O

Canonical_SMILES O=C(N[C@@H]([P@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1

InChI 1/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/f/h42-43,47H,40H2

InChI_3D 1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,7,8,9,10,4,11,34,13,14,15,16,17,18,30,35,12,19,31,32,20,33,36,22,23,24,37,25,21,26,38,39,28,27,29,41,40,42,43,45,44,46,47,48,49,50/E:(4,5)(6,7)(8,9)(13,14)(15,16)(17,18)(47,48)/F:1,2,3,5,6,7,8,9,10,4,11,34,13,14,15,16,17,18,30,35,12,19,31,32,20,33,36,22,23,24,37,25,21,26,38,39,28,27,29,41,40,42,43,45,44,46,48,47,49,50/E:(4,5)(6,7)(8,9)(13,14)(15,16)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;s22;s23;s25;s24;s30;s34;;s27s35s36;s28s32;s31;s20s26;s28;s27s38;s29s39;d27;d28;d29;;;s29s33;s36s39d47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s42;s43;s48;/rC:-2.4558,-6.7169,0;8.0016,-6.474,0;8.0589,-11.1924,0;;-1.7146,-7.3883,0;-2.2507,-5.7382,0;7.7965,-7.4528,0;7.2604,-5.8027,0;7.7527,-10.2404,0;7.3919,-11.9374,0;0,1.0058,0;.868,-.4978,0;-.7586,-7.0777,0;-1.2947,-5.4276,0;6.8405,-7.7634,0;6.3044,-6.1133,0;6.7695,-10.0313,0;6.4087,-11.7284,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.5438,-6.0958,0;6.0896,-7.0952,0;6.0925,-10.7743,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;4.2628,-1.9057,0;3.8272,-9.4073,0;.4073,-5.7868,0;5.1385,-7.4041,0;3.0028,-1.2636,0;5.1143,-10.5663,0;1.3584,-5.4778,0;2.3094,-5.1689,0;3.5695,-5.811,0;3.2605,-4.8599,0;3.3117,-2.2146,0;4.1874,-7.7131,0;2.6938,1.3169,0;5.0059,-2.5748,0;3.6207,-3.1657,0;4.4964,-8.6642,0;1.9734,-3.7009,0;4.4708,-.9275,0;2.8491,-9.1993,0;4.8295,-6.4531,0;2.9274,-7.071,0;4.1362,-10.3584,0;3.8785,-6.762,0;-2.9313,-6.8714,0;8.4771,-6.3195,0;8.548,-11.2964,0;-.4327,-.2506,0;-1.8193,-7.8772,0;-2.6227,-5.4041,0;8.1685,-7.7868,0;7.3651,-5.3138,0;8.0878,-9.8693,0;7.5471,-12.4128,0;-.4337,1.2545,0;.8677,-.9978,0;-.388,-7.4134,0;-1.1921,-4.9382,0;6.7379,-8.2527,0;5.9338,-5.7776,0;6.6164,-9.5553,0;6.0752,-12.1009,0;.868,2.0138,0;3.7858,.5023,0;.5618,-6.2623,0;.2528,-5.3113,0;5.293,-7.8797,0;4.984,-6.9286,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.2183,-10.0773,0;5.0104,-11.0554,0;1.5129,-5.9534,0;1.2039,-5.0023,0;2.4639,-5.6444,0;2.155,-4.6933,0;4.045,-5.6565,0;3.0939,-5.9655,0;3.736,-4.7054,0;2.8362,-2.3691,0;3.7119,-7.8676,0;2.8483,1.7924,0;5.4815,-2.4204,0;4.9019,-3.0639,0;4.1098,-3.2697,0;4.9855,-8.7682,0;2.8234,-7.5601,0;

Duplicates DB04318

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.sdf

Formula	C₃₉H₄₃N₄O₆P
MW	694.77
InChIKey	YQEMFOGNUTYMTJ-KDOBTPFZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.13
logP	7.5673
PSA	173.42
MR	194.62
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.53949
PM7_Total_Energy_ev	-8064.95569
PM7_Electronic_Energy_ev	-98245.64903
PM7_Dipole_Debye	4.14744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	579.12
PM7_COSMO_Volue_cubic_ang	851.64
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.4092542306297595
OPENEYE_Name	[(2~{S})-2-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-5-phenyl-pentyl]-[(1~{S})-1-(benzyloxycarbonylamino)-2-phenyl-ethyl]phosphinic acid
SMILES	c1ccc(cc1)CCCC(C(=O)NC(C(=O)N)Cc2c[nH]c3c2cccc3)CP(=O)(C(Cc4ccccc4)NC(=O)OCc5ccccc5)O
Canonical_SMILES	O=C(N[C@@H]([P@](=O)(C[C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CCCc1ccccc1)O)Cc1ccccc1)OCc1ccccc1
InChI	1/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/f/h42-43,47H,40H2
InChI_3D	1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,7,8,9,10,4,11,34,13,14,15,16,17,18,30,35,12,19,31,32,20,33,36,22,23,24,37,25,21,26,38,39,28,27,29,41,40,42,43,45,44,46,47,48,49,50/E:(4,5)(6,7)(8,9)(13,14)(15,16)(17,18)(47,48)/F:1,2,3,5,6,7,8,9,10,4,11,34,13,14,15,16,17,18,30,35,12,19,31,32,20,33,36,22,23,24,37,25,21,26,38,39,28,27,29,41,40,42,43,45,44,46,48,47,49,50/E:(4,5)(6,7)(8,9)(13,14)(15,16)(17,18)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;;d12;d13s14;d15s16;d17s18;d20s21;d19s21;;;;s22;s23;s25;s24;s30;s34;;s27s35s36;s28s32;s31;s20s26;s28;s27s38;s29s39;d27;d28;d29;;;s29s33;s36s39d47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s41;s41;s42;s43;s48;/rC:-2.4558,-6.7169,0;8.0016,-6.474,0;8.0589,-11.1924,0;;-1.7146,-7.3883,0;-2.2507,-5.7382,0;7.7965,-7.4528,0;7.2604,-5.8027,0;7.7527,-10.2404,0;7.3919,-11.9374,0;0,1.0058,0;.868,-.4978,0;-.7586,-7.0777,0;-1.2947,-5.4276,0;6.8405,-7.7634,0;6.3044,-6.1133,0;6.7695,-10.0313,0;6.4087,-11.7284,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.5438,-6.0958,0;6.0896,-7.0952,0;6.0925,-10.7743,0;2.6938,-.3125,0;1.736,1.0058,0;2.9515,-3.9088,0;4.2628,-1.9057,0;3.8272,-9.4073,0;.4073,-5.7868,0;5.1385,-7.4041,0;3.0028,-1.2636,0;5.1143,-10.5663,0;1.3584,-5.4778,0;2.3094,-5.1689,0;3.5695,-5.811,0;3.2605,-4.8599,0;3.3117,-2.2146,0;4.1874,-7.7131,0;2.6938,1.3169,0;5.0059,-2.5748,0;3.6207,-3.1657,0;4.4964,-8.6642,0;1.9734,-3.7009,0;4.4708,-.9275,0;2.8491,-9.1993,0;4.8295,-6.4531,0;2.9274,-7.071,0;4.1362,-10.3584,0;3.8785,-6.762,0;-2.9313,-6.8714,0;8.4771,-6.3195,0;8.548,-11.2964,0;-.4327,-.2506,0;-1.8193,-7.8772,0;-2.6227,-5.4041,0;8.1685,-7.7868,0;7.3651,-5.3138,0;8.0878,-9.8693,0;7.5471,-12.4128,0;-.4337,1.2545,0;.8677,-.9978,0;-.388,-7.4134,0;-1.1921,-4.9382,0;6.7379,-8.2527,0;5.9338,-5.7776,0;6.6164,-9.5553,0;6.0752,-12.1009,0;.868,2.0138,0;3.7858,.5023,0;.5618,-6.2623,0;.2528,-5.3113,0;5.293,-7.8797,0;4.984,-6.9286,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.2183,-10.0773,0;5.0104,-11.0554,0;1.5129,-5.9534,0;1.2039,-5.0023,0;2.4639,-5.6444,0;2.155,-4.6933,0;4.045,-5.6565,0;3.0939,-5.9655,0;3.736,-4.7054,0;2.8362,-2.3691,0;3.7119,-7.8676,0;2.8483,1.7924,0;5.4815,-2.4204,0;4.9019,-3.0639,0;4.1098,-3.2697,0;4.9855,-8.7682,0;2.8234,-7.5601,0;
Duplicates	DB04318
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04318.sdf