CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34541_s0_p0 (11046)

Formula C₂₉H₅₂N₁₀O₆

MW 636.79

InChIKey FTNICLJXPYLDAH-UVFCWOLBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.1

logP 2.4992

PSA 282.83

MR 170.531

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.17929

PM7_Total_Energy_ev -7899.86667

PM7_Electronic_Energy_ev -88486.1476

PM7_Dipole_Debye 9.4739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.825

PM7_LUMO_Energy_ev 0.036

PM7_COSMO_Area_square_ang 610.01

PM7_COSMO_Volue_cubic_ang 812.61

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev 8.825

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.179396258887259

OPENEYE_Name (2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

SMILES c1cc(cc(c1CC(=O)NC(C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N)CC(=O)N)O)O

Canonical_SMILES NC(=N)NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N)N

InChI 1/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/f/h32,36-39H,31,33H2

InChI_3D 1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1

AuxInfo 1/1/N:14,16,15,17,20,19,18,1,2,23,26,27,25,21,22,24,12,3,13,4,5,29,28,6,8,7,10,9,11,33,31,30,32,38,39,35,34,37,36,44,45,41,40,43,42/E:(32,33)/F:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s4s7;s8;;s14;s14;;s17;;;s15;s17;s16;s19;s19;s20;s20;s9s13;s10s18;w11;s8;s11;s29;s9s21;s10s24;s7s28;s11s22;s23s26;s25s27;d7;d8;d9;d10;s5;s6;s1;s2;s3;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;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s45;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-5.2079,4.9899,0;-2.9755,4.8625,0;7.9989,13.5552,0;11.5117,9.2354,0;-1.735,2.0001,0;-4.3404,4.4925,0;-.4832,7.468,0;-.9806,6.6005,0;.0143,8.3355,0;9.5066,10.9616,0;9.004,11.8261,0;6.004,11.8173,0;3.0091,10.0764,0;-1.4781,5.733,0;10.0091,10.097,0;.5117,9.203,0;6.5015,12.6848,0;5.5066,10.9498,0;2.0091,10.0734,0;4.0091,10.0793,0;-3.4729,3.995,0;8.5015,12.6907,0;12.0091,10.1029,0;-5.2109,5.9899,0;12.0142,8.3709,0;9.366,13.1932,0;-1.9755,4.8655,0;6.9989,13.5522,0;-2.6054,3.4976,0;10.5117,9.2325,0;1.0091,10.0705,0;5.0091,10.0823,0;-3.467,1.995,0;-6.0725,4.4874,0;-3.4781,5.7271,0;8.4963,14.4227,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-.0494,7.2192,0;-.9169,7.7167,0;-1.4144,6.8492,0;-.5469,6.3517,0;.448,8.0867,0;-.4195,8.5842,0;9.9388,11.2128,0;9.0743,10.7103,0;8.5717,11.5748,0;9.4363,12.0774,0;5.5703,12.066,0;6.4378,11.5685,0;3.0106,9.5764,0;3.0077,10.5764,0;-1.9118,5.9817,0;-1.0443,5.4842,0;10.4414,10.3483,0;9.5768,9.8457,0;.9455,8.9542,0;.078,9.4517,0;6.9352,12.436,0;6.0677,12.9335,0;5.0728,11.1985,0;5.9403,10.701,0;2.0077,10.5734,0;2.0106,9.5734,0;4.0106,9.5793,0;4.0077,10.5793,0;-3.7217,3.5613,0;8.0692,12.4394,0;11.7578,10.5352,0;-5.6446,6.2386,0;-4.7786,6.2412,0;12.5142,8.3723,0;11.7655,7.9371,0;9.3645,13.6932,0;9.7997,12.9445,0;-1.7242,4.4332,0;6.7476,13.9845,0;-2.1732,3.7489,0;10.2629,8.7987,0;.7579,10.5027,0;5.2604,9.65,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI34541_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.sdf

Formula	C₂₉H₅₂N₁₀O₆
MW	636.79
InChIKey	FTNICLJXPYLDAH-UVFCWOLBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.1
logP	2.4992
PSA	282.83
MR	170.531
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.17929
PM7_Total_Energy_ev	-7899.86667
PM7_Electronic_Energy_ev	-88486.1476
PM7_Dipole_Debye	9.4739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.825
PM7_LUMO_Energy_ev	0.036
PM7_COSMO_Area_square_ang	610.01
PM7_COSMO_Volue_cubic_ang	812.61
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	8.825
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.179396258887259
OPENEYE_Name	(2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
SMILES	c1cc(cc(c1CC(=O)NC(C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N)CC(=O)N)O)O
Canonical_SMILES	NC(=N)NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N)N
InChI	1/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/f/h32,36-39H,31,33H2
InChI_3D	1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1
AuxInfo	1/1/N:14,16,15,17,20,19,18,1,2,23,26,27,25,21,22,24,12,3,13,4,5,29,28,6,8,7,10,9,11,33,31,30,32,38,39,35,34,37,36,44,45,41,40,43,42/E:(32,33)/F:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s4s7;s8;;s14;s14;;s17;;;s15;s17;s16;s19;s19;s20;s20;s9s13;s10s18;w11;s8;s11;s29;s9s21;s10s24;s7s28;s11s22;s23s26;s25s27;d7;d8;d9;d10;s5;s6;s1;s2;s3;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;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;s45;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-5.2079,4.9899,0;-2.9755,4.8625,0;7.9989,13.5552,0;11.5117,9.2354,0;-1.735,2.0001,0;-4.3404,4.4925,0;-.4832,7.468,0;-.9806,6.6005,0;.0143,8.3355,0;9.5066,10.9616,0;9.004,11.8261,0;6.004,11.8173,0;3.0091,10.0764,0;-1.4781,5.733,0;10.0091,10.097,0;.5117,9.203,0;6.5015,12.6848,0;5.5066,10.9498,0;2.0091,10.0734,0;4.0091,10.0793,0;-3.4729,3.995,0;8.5015,12.6907,0;12.0091,10.1029,0;-5.2109,5.9899,0;12.0142,8.3709,0;9.366,13.1932,0;-1.9755,4.8655,0;6.9989,13.5522,0;-2.6054,3.4976,0;10.5117,9.2325,0;1.0091,10.0705,0;5.0091,10.0823,0;-3.467,1.995,0;-6.0725,4.4874,0;-3.4781,5.7271,0;8.4963,14.4227,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-4.5892,4.0587,0;-4.0917,4.9262,0;-.0494,7.2192,0;-.9169,7.7167,0;-1.4144,6.8492,0;-.5469,6.3517,0;.448,8.0867,0;-.4195,8.5842,0;9.9388,11.2128,0;9.0743,10.7103,0;8.5717,11.5748,0;9.4363,12.0774,0;5.5703,12.066,0;6.4378,11.5685,0;3.0106,9.5764,0;3.0077,10.5764,0;-1.9118,5.9817,0;-1.0443,5.4842,0;10.4414,10.3483,0;9.5768,9.8457,0;.9455,8.9542,0;.078,9.4517,0;6.9352,12.436,0;6.0677,12.9335,0;5.0728,11.1985,0;5.9403,10.701,0;2.0077,10.5734,0;2.0106,9.5734,0;4.0106,9.5793,0;4.0077,10.5793,0;-3.7217,3.5613,0;8.0692,12.4394,0;11.7578,10.5352,0;-5.6446,6.2386,0;-4.7786,6.2412,0;12.5142,8.3723,0;11.7655,7.9371,0;9.3645,13.6932,0;9.7997,12.9445,0;-1.7242,4.4332,0;6.7476,13.9845,0;-2.1732,3.7489,0;10.2629,8.7987,0;.7579,10.5027,0;5.2604,9.65,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI34541_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p0.sdf