CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11297_p0_t1 (9108)

Formula C₃₀H₅₄N₆O₅

MW 578.79

InChIKey BYUQATUKPXLFLZ-SVIPBOCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 30

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.69

logP 4.1888

PSA 180.92

MR 163.278

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.5723

PM7_Total_Energy_ev -7009.60065

PM7_Electronic_Energy_ev -69616.16653

PM7_Dipole_Debye 26.74875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.917

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 648.85

PM7_COSMO_Volue_cubic_ang 757.56

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 7.917

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 2.3334010228640194

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate

SMILES c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)CNC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1[nH]cnc1

InChI 1/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/f/h31,33-36H

InChI_3D 1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/p+1/t25-,26-/m0/s1

AuxInfo 1/1/N:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,36,31,33,32,34,35,38,39,40,37,41/E:(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s3;s4;s5;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;s25;s26;s6s9;s7s27;s1d2;s2s3;s4s11;s5s29;s6s30;s28;s7;d4;d5;d6;d7;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;s30;s32;s33;s34;s35;s36;s36;s36;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.0909,-1.7009,0;-3.4956,.4097,0;-1.9002,2.5204,0;-3.2121,4.5231,0;-15.1322,9.4424,0;-1.2577,1.2606,0;-5.7604,-.958,0;-3.8042,-.5414,0;-14.4628,8.6995,0;-6.4298,-.2151,0;-13.7934,7.9566,0;-7.0992,.5278,0;-13.1239,7.2137,0;-7.7686,1.2706,0;-12.4545,6.4709,0;-8.438,2.0135,0;-11.7851,5.728,0;-9.1074,2.7564,0;-11.1157,4.9851,0;-9.7769,3.4993,0;-10.4463,4.2422,0;-1.6437,6.1168,0;-1.335,7.068,0;-1.9523,5.1656,0;-1.0264,8.0191,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-4.1129,-1.4926,0;-2.5175,.618,0;-2.5696,3.2633,0;-.7177,8.9703,0;-3.955,3.8537,0;-5.3996,-2.6521,0;-4.165,1.1526,0;-.9221,2.7287,0;-3.4204,5.5012,0;-.2944,-.4041,0;1.7888,1.1058,0;-15.5036,9.1077,0;-14.7607,9.7771,0;-15.4669,9.8138,0;-1.412,.785,0;-1.1034,1.7361,0;-6.1318,-1.2927,0;-5.3889,-.6233,0;-4.2798,-.3871,0;-3.3286,-.6958,0;-14.0913,9.0342,0;-14.8342,8.3648,0;-6.8012,-.5498,0;-6.0583,.1196,0;-13.4219,8.2913,0;-14.1648,7.6219,0;-7.4706,.193,0;-6.7277,.8625,0;-12.7525,7.5485,0;-13.4954,6.879,0;-8.14,.9359,0;-7.3972,1.6054,0;-12.0831,6.8056,0;-12.826,6.1361,0;-8.8095,1.6788,0;-8.0666,2.3482,0;-11.4137,6.0627,0;-12.1565,5.3933,0;-9.4789,2.4217,0;-8.736,3.0911,0;-10.7442,5.3198,0;-11.4871,4.6504,0;-10.1483,3.1646,0;-9.4054,3.834,0;-10.0748,4.5769,0;-10.8177,3.9075,0;-1.1681,5.9625,0;-2.1193,6.2711,0;-1.8106,7.2223,0;-.8594,6.9136,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.502,8.1735,0;-.5508,7.8648,0;-2.6844,1.7235,0;-1.7854,4.0601,0;.4999,2.0426,0;-3.7782,-1.8641,0;-2.1828,.2466,0;-3.0587,3.1591,0;-1.1933,9.1246,0;-.2421,8.816,0;-.5634,9.4459,0;

Duplicates DB11297_p0_t1;DB11297_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.sdf

Formula	C₃₀H₅₄N₆O₅
MW	578.79
InChIKey	BYUQATUKPXLFLZ-SVIPBOCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	30
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.69
logP	4.1888
PSA	180.92
MR	163.278
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.5723
PM7_Total_Energy_ev	-7009.60065
PM7_Electronic_Energy_ev	-69616.16653
PM7_Dipole_Debye	26.74875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.917
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	648.85
PM7_COSMO_Volue_cubic_ang	757.56
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	7.917
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	2.3334010228640194
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]hexanoate
SMILES	c1c([nH]cn1)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)CNC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1[nH]cnc1
InChI	1/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/f/h31,33-36H
InChI_3D	1S/C30H54N6O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-27(37)33-22-28(38)35-26(20-24-21-32-23-34-24)29(39)36-25(30(40)41)17-15-16-19-31/h21,23,25-26H,2-20,22,31H2,1H3,(H,32,34)(H,33,37)(H,35,38)(H,36,39)(H,40,41)/p+1/t25-,26-/m0/s1
AuxInfo	1/1/N:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,36,31,33,32,34,35,38,39,40,37,41/E:(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s3;s4;s5;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;s25;s26;s6s9;s7s27;s1d2;s2s3;s4s11;s5s29;s6s30;s28;s7;d4;d5;d6;d7;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;s30;s32;s33;s34;s35;s36;s36;s36;/rC:;1.3131,.9519,0;-.3065,.9519,0;-5.0909,-1.7009,0;-3.4956,.4097,0;-1.9002,2.5204,0;-3.2121,4.5231,0;-15.1322,9.4424,0;-1.2577,1.2606,0;-5.7604,-.958,0;-3.8042,-.5414,0;-14.4628,8.6995,0;-6.4298,-.2151,0;-13.7934,7.9566,0;-7.0992,.5278,0;-13.1239,7.2137,0;-7.7686,1.2706,0;-12.4545,6.4709,0;-8.438,2.0135,0;-11.7851,5.728,0;-9.1074,2.7564,0;-11.1157,4.9851,0;-9.7769,3.4993,0;-10.4463,4.2422,0;-1.6437,6.1168,0;-1.335,7.068,0;-1.9523,5.1656,0;-1.0264,8.0191,0;-2.2089,1.5692,0;-2.261,4.2144,0;1.0014,0,0;.5007,1.5426,0;-4.1129,-1.4926,0;-2.5175,.618,0;-2.5696,3.2633,0;-.7177,8.9703,0;-3.955,3.8537,0;-5.3996,-2.6521,0;-4.165,1.1526,0;-.9221,2.7287,0;-3.4204,5.5012,0;-.2944,-.4041,0;1.7888,1.1058,0;-15.5036,9.1077,0;-14.7607,9.7771,0;-15.4669,9.8138,0;-1.412,.785,0;-1.1034,1.7361,0;-6.1318,-1.2927,0;-5.3889,-.6233,0;-4.2798,-.3871,0;-3.3286,-.6958,0;-14.0913,9.0342,0;-14.8342,8.3648,0;-6.8012,-.5498,0;-6.0583,.1196,0;-13.4219,8.2913,0;-14.1648,7.6219,0;-7.4706,.193,0;-6.7277,.8625,0;-12.7525,7.5485,0;-13.4954,6.879,0;-8.14,.9359,0;-7.3972,1.6054,0;-12.0831,6.8056,0;-12.826,6.1361,0;-8.8095,1.6788,0;-8.0666,2.3482,0;-11.4137,6.0627,0;-12.1565,5.3933,0;-9.4789,2.4217,0;-8.736,3.0911,0;-10.7442,5.3198,0;-11.4871,4.6504,0;-10.1483,3.1646,0;-9.4054,3.834,0;-10.0748,4.5769,0;-10.8177,3.9075,0;-1.1681,5.9625,0;-2.1193,6.2711,0;-1.8106,7.2223,0;-.8594,6.9136,0;-1.4767,5.0113,0;-2.4279,5.3199,0;-1.502,8.1735,0;-.5508,7.8648,0;-2.6844,1.7235,0;-1.7854,4.0601,0;.4999,2.0426,0;-3.7782,-1.8641,0;-2.1828,.2466,0;-3.0587,3.1591,0;-1.1933,9.1246,0;-.2421,8.816,0;-.5634,9.4459,0;
Duplicates	DB11297_p0_t1;DB11297_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t1.sdf