CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11297_p0_t0 (9107)

Formula C₃₀H₅₄N₆O₅

MW 578.79

InChIKey BYUQATUKPXLFLZ-CRSFJZNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 95

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 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 4.32

logP 5.6059

PSA 179.3

MR 162.02

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.67317

PM7_Total_Energy_ev -7010.65173

PM7_Electronic_Energy_ev -80954.50492

PM7_Dipole_Debye 6.50909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 563.12

PM7_COSMO_Volue_cubic_ang 795.81

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 9.834

PM7_Global_Hardness_ev 4.917

PM7_Global_Softness_ev 0.2033760423022168

PM7_Chemical_Potential_ev -4.489

PM7_Electronigativity_ev 4.489

PM7_Back_Donation_Energy_ev -1.22925

PM7_Electrophilicity_ev 2.0491276184665446

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

SMILES c1c(nc[nH]1)CC(C(=O)NC(C(=O)O)CCCCN)NC(=O)CNC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)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/h32-33,35-36,40H

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)/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:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,33,32,34,31,35,36,37,38,39,41,40/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;2.0365,-4.5211,0;2.8447,-5.11,0;1.2283,-3.9322,0;3.653,-5.6988,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;4.4612,-6.2877,0;-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;-.9438,-5.4429,0;.4561,-6.4628,0;-.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;1.7421,-4.9252,0;2.3309,-4.117,0;3.1392,-4.7058,0;2.5503,-5.5141,0;1.5227,-3.5281,0;.8241,-3.6378,0;3.9474,-5.2947,0;3.3585,-6.1029,0;-1.1656,-2.9725,0;1.0435,-5.0349,0;.8064,1.0907,0;4.9183,-6.0849,0;4.4083,-6.7849,0;-4.1571,-.7101,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;.1616,-6.8669,0;

Duplicates DB11297_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.sdf

Formula	C₃₀H₅₄N₆O₅
MW	578.79
InChIKey	BYUQATUKPXLFLZ-CRSFJZNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	95
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	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	4.32
logP	5.6059
PSA	179.3
MR	162.02
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.67317
PM7_Total_Energy_ev	-7010.65173
PM7_Electronic_Energy_ev	-80954.50492
PM7_Dipole_Debye	6.50909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	563.12
PM7_COSMO_Volue_cubic_ang	795.81
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	9.834
PM7_Global_Hardness_ev	4.917
PM7_Global_Softness_ev	0.2033760423022168
PM7_Chemical_Potential_ev	-4.489
PM7_Electronigativity_ev	4.489
PM7_Back_Donation_Energy_ev	-1.22925
PM7_Electrophilicity_ev	2.0491276184665446
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-[[2-(hexadecanoylamino)acetyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]hexanoic acid
SMILES	c1c(nc[nH]1)CC(C(=O)NC(C(=O)O)CCCCN)NC(=O)CNC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)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/h32-33,35-36,40H
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)/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:8,12,14,16,18,20,22,24,23,21,19,17,15,13,25,26,27,10,28,9,1,11,2,3,30,29,4,5,6,7,33,32,34,31,35,36,37,38,39,41,40/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;2.0365,-4.5211,0;2.8447,-5.11,0;1.2283,-3.9322,0;3.653,-5.6988,0;-.8712,-2.5684,0;.6394,-4.7405,0;1.3079,-.9519,0;.8072,.5907,0;4.4612,-6.2877,0;-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;-.9438,-5.4429,0;.4561,-6.4628,0;-.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;1.7421,-4.9252,0;2.3309,-4.117,0;3.1392,-4.7058,0;2.5503,-5.5141,0;1.5227,-3.5281,0;.8241,-3.6378,0;3.9474,-5.2947,0;3.3585,-6.1029,0;-1.1656,-2.9725,0;1.0435,-5.0349,0;.8064,1.0907,0;4.9183,-6.0849,0;4.4083,-6.7849,0;-4.1571,-.7101,0;-1.6265,-1.4823,0;-.6259,-4.3544,0;.1616,-6.8669,0;
Duplicates	DB11297_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11297_p0_t0.sdf