CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14137_p0 (11831)

Formula C₃₄H₆₂N₈O₇

MW 694.91

InChIKey IHRKJQSLKLYWBQ-FYSHVRLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 111

Rotat_Bonds 33

Unbranched_Chain 15

Chiral_Centers 3

ONatoms 15

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.18

logP 5.1597

PSA 252.4

MR 193.233

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.29847

PM7_Total_Energy_ev -8574.10375

PM7_Electronic_Energy_ev -101937.10087

PM7_Dipole_Debye 3.88972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 702.85

PM7_COSMO_Volue_cubic_ang 932.59

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -4.039

PM7_Electronigativity_ev 4.039

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 1.6818062886597938

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[2-(hexadecanoylamino)acetyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid

SMILES C(=O)(C1CCCN1C(=O)C(CCC(=O)N)NC(=O)CNC(=O)CCCCCCCCCCCCCCC)NC(C(=O)O)CCCN=C(N)N

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)N

InChI 1/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/f/h39-41,48H,35-37H2

InChI_3D 1S/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1

AuxInfo 1/1/N:12,16,19,21,23,25,27,29,28,26,24,22,20,18,30,8,31,9,14,17,13,32,10,15,33,34,11,3,4,5,1,2,6,7,37,38,39,35,41,42,40,36,45,46,47,43,44,48,49/E:(36,37)(48,49)/F:12,16,19,21,23,25,27,29,28,26,24,22,20,18,30,8,31,9,14,17,13,32,10,15,33,34,11,3,4,5,1,2,6,7,37,38,39,35,41,42,40,36,45,46,47,43,44,49,48/E:(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;;s3;s4;s5;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s30;s30;s2s17;s6s31;d7s32;s2s10s11;s3;s7;s7;s1s34;s4s15;s5s33;d1;d2;d3;d4;d5;d6;s6;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;s37;s38;s38;s39;s39;s40;s41;s42;s49;/rC:2.9108,.2372,0;.4981,3.2926,0;-.2381,6.0235,0;-3.8647,1.1879,0;-1.8673,2.923,0;5.5465,.007,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-11.3448,-11.814,0;-.7368,5.1567,0;-4.3634,.3211,0;-2.366,2.0562,0;-10.8461,-10.9472,0;-1.2355,4.2899,0;-4.862,-.5457,0;-10.3475,-10.0804,0;-5.3607,-1.4125,0;-9.8488,-9.2136,0;-5.8594,-2.2793,0;-9.3501,-8.3468,0;-6.3581,-3.1461,0;-8.8514,-7.48,0;-6.8567,-4.0129,0;-8.3528,-6.6132,0;-7.3554,-4.8797,0;-7.8541,-5.7465,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3687,3.7913,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;-.7394,6.8888,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;-2.8647,1.1894,0;-.8673,2.9245,0;3.0136,-.7575,0;1.3634,3.7939,0;.7619,6.0251,0;-4.366,2.0531,0;-2.3687,3.7882,0;6.3565,.5933,0;5.6493,-.9877,0;.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;-11.7782,-11.5646,0;-10.9114,-12.0633,0;-11.5942,-12.2474,0;-.3034,4.9074,0;-1.1702,5.4061,0;-4.7968,.5704,0;-3.93,.0717,0;-2.7994,2.3055,0;-1.9326,1.8068,0;-10.4128,-11.1965,0;-11.2795,-10.6979,0;-1.6688,4.5393,0;-1.4848,3.8566,0;-5.2954,-.2964,0;-4.4286,-.7951,0;-9.9141,-10.3297,0;-10.7809,-9.8311,0;-5.7941,-1.1632,0;-4.9273,-1.6619,0;-9.4154,-9.463,0;-10.2822,-8.9643,0;-6.2928,-2.03,0;-5.426,-2.5286,0;-8.9167,-8.5962,0;-9.7835,-8.0975,0;-6.7915,-2.8968,0;-5.9247,-3.3954,0;-8.4181,-7.7294,0;-9.2848,-7.2307,0;-7.2901,-3.7635,0;-6.4233,-4.2622,0;-7.9194,-6.8626,0;-8.7862,-6.3639,0;-7.7888,-4.6303,0;-6.922,-5.129,0;-7.4207,-5.9958,0;-8.2875,-5.4971,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.1193,4.2247,0;4.4295,-.0411,0;-1.2394,6.888,0;-.4901,7.3222,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;-2.614,.7567,0;-.6167,2.4919,0;5.2443,-1.2809,0;

Duplicates DB14137_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.sdf

Formula	C₃₄H₆₂N₈O₇
MW	694.91
InChIKey	IHRKJQSLKLYWBQ-FYSHVRLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	111
Rotat_Bonds	33
Unbranched_Chain	15
Chiral_Centers	3
ONatoms	15
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.18
logP	5.1597
PSA	252.4
MR	193.233
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.29847
PM7_Total_Energy_ev	-8574.10375
PM7_Electronic_Energy_ev	-101937.10087
PM7_Dipole_Debye	3.88972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	702.85
PM7_COSMO_Volue_cubic_ang	932.59
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-4.039
PM7_Electronigativity_ev	4.039
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	1.6818062886597938
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[2-(hexadecanoylamino)acetyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid
SMILES	C(=O)(C1CCCN1C(=O)C(CCC(=O)N)NC(=O)CNC(=O)CCCCCCCCCCCCCCC)NC(C(=O)O)CCCN=C(N)N
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)CCC(=O)N
InChI	1/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/f/h39-41,48H,35-37H2
InChI_3D	1S/C34H62N8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-29(44)39-24-30(45)40-25(20-21-28(35)43)32(47)42-23-16-18-27(42)31(46)41-26(33(48)49)17-15-22-38-34(36)37/h25-27H,2-24H2,1H3,(H2,35,43)(H,39,44)(H,40,45)(H,41,46)(H,48,49)(H4,36,37,38)/t25-,26-,27-/m0/s1
AuxInfo	1/1/N:12,16,19,21,23,25,27,29,28,26,24,22,20,18,30,8,31,9,14,17,13,32,10,15,33,34,11,3,4,5,1,2,6,7,37,38,39,35,41,42,40,36,45,46,47,43,44,48,49/E:(36,37)(48,49)/F:12,16,19,21,23,25,27,29,28,26,24,22,20,18,30,8,31,9,14,17,13,32,10,15,33,34,11,3,4,5,1,2,6,7,37,38,39,35,41,42,40,36,45,46,47,43,44,49,48/E:(36,37)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;;s3;s4;s5;s12;s13;s14;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s30;s30;s2s17;s6s31;d7s32;s2s10s11;s3;s7;s7;s1s34;s4s15;s5s33;d1;d2;d3;d4;d5;d6;s6;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;s37;s38;s38;s39;s39;s40;s41;s42;s49;/rC:2.9108,.2372,0;.4981,3.2926,0;-.2381,6.0235,0;-3.8647,1.1879,0;-1.8673,2.923,0;5.5465,.007,0;5.6806,4.8767,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-11.3448,-11.814,0;-.7368,5.1567,0;-4.3634,.3211,0;-2.366,2.0562,0;-10.8461,-10.9472,0;-1.2355,4.2899,0;-4.862,-.5457,0;-10.3475,-10.0804,0;-5.3607,-1.4125,0;-9.8488,-9.2136,0;-5.8594,-2.2793,0;-9.3501,-8.3468,0;-6.3581,-3.1461,0;-8.8514,-7.48,0;-6.8567,-4.0129,0;-8.3528,-6.6132,0;-7.3554,-4.8797,0;-7.8541,-5.7465,0;5.4503,2.241,0;5.042,1.3281,0;5.8586,3.1538,0;-.3687,3.7913,0;4.6336,.4153,0;6.2669,4.0666,0;.5008,1.5426,0;-.7394,6.8888,0;6.0889,5.7895,0;4.6859,4.7739,0;3.7208,.8236,0;-2.8647,1.1894,0;-.8673,2.9245,0;3.0136,-.7575,0;1.3634,3.7939,0;.7619,6.0251,0;-4.366,2.0531,0;-2.3687,3.7882,0;6.3565,.5933,0;5.6493,-.9877,0;.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;-11.7782,-11.5646,0;-10.9114,-12.0633,0;-11.5942,-12.2474,0;-.3034,4.9074,0;-1.1702,5.4061,0;-4.7968,.5704,0;-3.93,.0717,0;-2.7994,2.3055,0;-1.9326,1.8068,0;-10.4128,-11.1965,0;-11.2795,-10.6979,0;-1.6688,4.5393,0;-1.4848,3.8566,0;-5.2954,-.2964,0;-4.4286,-.7951,0;-9.9141,-10.3297,0;-10.7809,-9.8311,0;-5.7941,-1.1632,0;-4.9273,-1.6619,0;-9.4154,-9.463,0;-10.2822,-8.9643,0;-6.2928,-2.03,0;-5.426,-2.5286,0;-8.9167,-8.5962,0;-9.7835,-8.0975,0;-6.7915,-2.8968,0;-5.9247,-3.3954,0;-8.4181,-7.7294,0;-9.2848,-7.2307,0;-7.2901,-3.7635,0;-6.4233,-4.2622,0;-7.9194,-6.8626,0;-8.7862,-6.3639,0;-7.7888,-4.6303,0;-6.922,-5.129,0;-7.4207,-5.9958,0;-8.2875,-5.4971,0;5.9067,2.0368,0;4.9939,2.4451,0;5.4984,1.124,0;4.5855,1.5323,0;6.315,2.9496,0;5.4022,3.358,0;-.1193,4.2247,0;4.4295,-.0411,0;-1.2394,6.888,0;-.4901,7.3222,0;5.7957,6.1945,0;6.5862,5.8409,0;4.3927,5.1789,0;4.4817,4.3175,0;3.6694,1.321,0;-2.614,.7567,0;-.6167,2.4919,0;5.2443,-1.2809,0;
Duplicates	DB14137_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14137_p0.sdf