CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11297_p7_t0 (9109)

Formula C₃₀H₅₄N₆O₅

MW 578.79

InChIKey BYUQATUKPXLFLZ-YBGHDYPMNA-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 3

XLogP3 0

XLogP 5.03

logP 4.1888

PSA 180.92

MR 163.278

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.39835

PM7_Total_Energy_ev -7009.36933

PM7_Electronic_Energy_ev -82555.91928

PM7_Dipole_Debye 25.51375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.597

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 537.68

PM7_COSMO_Volue_cubic_ang 784.06

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 7.597

PM7_Energy_Gap_ev 7.14

PM7_Global_Hardness_ev 3.57

PM7_Global_Softness_ev 0.2801120448179272

PM7_Chemical_Potential_ev -4.027

PM7_Electronigativity_ev 4.027

PM7_Back_Donation_Energy_ev -0.8925

PM7_Electrophilicity_ev 2.2712505602240896

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoate

SMILES c1c(nc[nH]1)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+])Cc1nc[nH]c1

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/h31-33,35-36H

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:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,33,32,34,31,35,36,37,38,39,40,41/E:(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s3;s4;s5;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;s25;s26;s6s9;s7s27;d2s3;s1s2;s28;s4s11;s5s29;s6s30;d4;d5;d6;d7;s7;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;s33;s34;s35;s36;s33;/rC:;1.6196,0,0;.3065,-.9519,0;-5.1241,-1.6128,0;-2.5935,-2.385,0;-.063,-3.1572,0;.0505,-5.5487,0;-17.2476,7.22,0;-.2824,-1.7601,0;-5.9323,-1.024,0;-3.4018,-1.7962,0;-16.4394,6.6312,0;-6.7406,-.4351,0;-15.6312,6.0423,0;-7.5488,.1537,0;-14.8229,5.4535,0;-8.357,.7426,0;-14.0147,4.8646,0;-9.1653,1.3314,0;-13.2065,4.2757,0;-9.9735,1.9203,0;-12.3982,3.6869,0;-10.7817,2.5092,0;-11.59,3.098,0;2.2559,-5.9182,0;3.0641,-6.507,0;1.4476,-5.3293,0;3.8724,-7.0959,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;4.6806,-7.6848,0;-4.21,-1.2073,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-5.2299,-2.6072,0;-2.6994,-3.3794,0;.8511,-2.7517,0;.4561,-6.4628,0;-.9438,-5.4429,0;-.4756,.1543,0;2.0953,.1539,0;-17.5421,6.8159,0;-16.9532,7.6241,0;-17.6518,7.5145,0;-.6865,-1.4657,0;.1218,-2.0546,0;-6.2268,-1.4281,0;-5.6379,-.6199,0;-3.6962,-2.2003,0;-3.1073,-1.3921,0;-16.145,7.0353,0;-16.7338,6.2271,0;-7.035,-.8392,0;-6.4461,-.031,0;-15.3367,6.4464,0;-15.9256,5.6382,0;-7.8432,-.2504,0;-7.2544,.5578,0;-14.5285,5.8576,0;-15.1174,5.0493,0;-8.6515,.3385,0;-8.0626,1.1467,0;-13.7203,5.2687,0;-14.3091,4.4605,0;-9.4597,.9273,0;-8.8708,1.7356,0;-12.912,4.6799,0;-13.5009,3.8716,0;-10.2679,1.5162,0;-9.6791,2.3244,0;-12.1038,4.091,0;-12.6927,3.2828,0;-11.0762,2.105,0;-10.4873,2.9133,0;-11.2956,3.5021,0;-11.8844,2.6939,0;2.5503,-5.5141,0;1.9615,-6.3223,0;2.7697,-6.9112,0;3.3585,-6.1029,0;1.7421,-4.9252,0;1.1532,-5.7334,0;3.5779,-7.5,0;4.1668,-6.6918,0;-1.1656,-2.9725,0;.9338,-4.3364,0;.8064,1.0907,0;4.3862,-8.0889,0;4.975,-7.2806,0;-4.1571,-.7101,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;5.0847,-7.9792,0;

Duplicates DB11297_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.sdf

Formula	C₃₀H₅₄N₆O₅
MW	578.79
InChIKey	BYUQATUKPXLFLZ-YBGHDYPMNA-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	3
XLogP3	0
XLogP	5.03
logP	4.1888
PSA	180.92
MR	163.278
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.39835
PM7_Total_Energy_ev	-7009.36933
PM7_Electronic_Energy_ev	-82555.91928
PM7_Dipole_Debye	25.51375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.597
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	537.68
PM7_COSMO_Volue_cubic_ang	784.06
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	7.597
PM7_Energy_Gap_ev	7.14
PM7_Global_Hardness_ev	3.57
PM7_Global_Softness_ev	0.2801120448179272
PM7_Chemical_Potential_ev	-4.027
PM7_Electronigativity_ev	4.027
PM7_Back_Donation_Energy_ev	-0.8925
PM7_Electrophilicity_ev	2.2712505602240896
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoate
SMILES	c1c(nc[nH]1)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+])Cc1nc[nH]c1
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/h31-33,35-36H
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:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,33,32,34,31,35,36,37,38,39,40,41/E:(40,41)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s3;s4;s5;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;;s25;s25;s26;s6s9;s7s27;d2s3;s1s2;s28;s4s11;s5s29;s6s30;d4;d5;d6;d7;s7;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;s33;s34;s35;s36;s33;/rC:;1.6196,0,0;.3065,-.9519,0;-5.1241,-1.6128,0;-2.5935,-2.385,0;-.063,-3.1572,0;.0505,-5.5487,0;-17.2476,7.22,0;-.2824,-1.7601,0;-5.9323,-1.024,0;-3.4018,-1.7962,0;-16.4394,6.6312,0;-6.7406,-.4351,0;-15.6312,6.0423,0;-7.5488,.1537,0;-14.8229,5.4535,0;-8.357,.7426,0;-14.0147,4.8646,0;-9.1653,1.3314,0;-13.2065,4.2757,0;-9.9735,1.9203,0;-12.3982,3.6869,0;-10.7817,2.5092,0;-11.59,3.098,0;2.2559,-5.9182,0;3.0641,-6.507,0;1.4476,-5.3293,0;3.8724,-7.0959,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;4.6806,-7.6848,0;-4.21,-1.2073,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;-5.2299,-2.6072,0;-2.6994,-3.3794,0;.8511,-2.7517,0;.4561,-6.4628,0;-.9438,-5.4429,0;-.4756,.1543,0;2.0953,.1539,0;-17.5421,6.8159,0;-16.9532,7.6241,0;-17.6518,7.5145,0;-.6865,-1.4657,0;.1218,-2.0546,0;-6.2268,-1.4281,0;-5.6379,-.6199,0;-3.6962,-2.2003,0;-3.1073,-1.3921,0;-16.145,7.0353,0;-16.7338,6.2271,0;-7.035,-.8392,0;-6.4461,-.031,0;-15.3367,6.4464,0;-15.9256,5.6382,0;-7.8432,-.2504,0;-7.2544,.5578,0;-14.5285,5.8576,0;-15.1174,5.0493,0;-8.6515,.3385,0;-8.0626,1.1467,0;-13.7203,5.2687,0;-14.3091,4.4605,0;-9.4597,.9273,0;-8.8708,1.7356,0;-12.912,4.6799,0;-13.5009,3.8716,0;-10.2679,1.5162,0;-9.6791,2.3244,0;-12.1038,4.091,0;-12.6927,3.2828,0;-11.0762,2.105,0;-10.4873,2.9133,0;-11.2956,3.5021,0;-11.8844,2.6939,0;2.5503,-5.5141,0;1.9615,-6.3223,0;2.7697,-6.9112,0;3.3585,-6.1029,0;1.7421,-4.9252,0;1.1532,-5.7334,0;3.5779,-7.5,0;4.1668,-6.6918,0;-1.1656,-2.9725,0;.9338,-4.3364,0;.8064,1.0907,0;4.3862,-8.0889,0;4.975,-7.2806,0;-4.1571,-.7101,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;5.0847,-7.9792,0;
Duplicates	DB11297_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p7_t0.sdf