CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34541_s0_p7 (11047)

Formula C₂₉H₅₆N₁₀O₆

MW 640.83

InChIKey FTNICLJXPYLDAH-VINFFNRLNA-R

Entry_Date 2023-11-01

Net_Charge 4

Number_Atoms 101

Number_Heavy_Atoms 45

Number_Rings 1

Number_Bonds 101

Rotat_Bonds 31

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 16

HB_Donor 11

HB_Acceptor 6

OpenEye_HB_Donors 19

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.1

logP -1.5379

PSA 295.78

MR 175.267

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 526.86393

PM7_Total_Energy_ev -7918.68171

PM7_Electronic_Energy_ev -94960.30923

PM7_Dipole_Debye 40.5683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.407

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 603.45

PM7_COSMO_Volue_cubic_ang 844.15

PM7_Electron_Affinity_ev -0.036

PM7_Ionization_Energy_ev -7.041

PM7_Energy_Gap_ev 7.041

PM7_Global_Hardness_ev 3.5205

PM7_Global_Softness_ev 0.284050560999858

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -0.880125

PM7_Electrophilicity_ev 2.742739703167164

OPENEYE_Name 3-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]propyl-[3-[5-[[(2~{S})-4-amino-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxo-butanoyl]amino]pentylammonio]propyl]ammonium

SMILES c1cc(cc(c1CC(=O)NC(C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)C(CCCNC(=[NH2+])N)[NH3+])CC(=O)N)O)O

Canonical_SMILES NC(=[NH2])NCCC[C@@H](C(=O)NCCC[NH2+]CCC[NH2+]CCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N)[NH3+]

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)/p+4/fC29H56N10O6/h30,34-39H,31-33H2/q+4

InChI_3D 1S/C29H53N10O6/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/h8-9,18,22-23,34-35,38,40-41H,1-7,10-17,19,30,32-33H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)/p+3/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/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s4s7;s8;;s14;s14;;s17;;;s15;s17;s16;s19;s19;s20;s20;s9s13;s10s18;d11;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;s30;s33;s38;s39;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-5.3294,.7575,0;-3.8371,3.36,0;-9.2366,14.7101,0;-13.7421,16.5629,0;-1.735,2.0001,0;-4.832,1.625,0;-7.3396,4.2157,0;-6.3396,4.2186,0;-8.3396,4.2127,0;-11.2396,15.7042,0;-10.2396,15.7072,0;-8.3632,12.2127,0;-8.3514,8.2127,0;-5.3396,4.2216,0;-12.2396,15.7013,0;-8.3426,5.2127,0;-8.3662,13.2127,0;-8.3603,11.2127,0;-8.3485,7.2127,0;-8.3544,9.2127,0;-4.3345,2.4925,0;-9.2396,15.7101,0;-13.2447,17.4303,0;-4.8269,-.1071,0;-14.7421,16.5599,0;-8.2396,15.7131,0;-4.3396,4.2245,0;-8.3691,14.2127,0;-3.467,1.995,0;-13.2396,15.6983,0;-8.3455,6.2127,0;-8.3573,10.2127,0;-2.6054,3.4976,0;-6.3294,.7545,0;-2.8371,3.3629,0;-10.1012,14.2076,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-7.3411,4.7157,0;-7.3382,3.7157,0;-6.3382,3.7186,0;-6.3411,4.7186,0;-8.8396,4.2112,0;-8.3382,3.7127,0;-11.241,16.2042,0;-11.2381,15.2042,0;-10.2411,16.2072,0;-10.2381,15.2072,0;-7.8632,12.2142,0;-8.8632,12.2112,0;-7.8514,8.2142,0;-8.8514,8.2112,0;-5.3382,3.7216,0;-5.3411,4.7216,0;-12.241,16.2013,0;-12.2381,15.2013,0;-7.8426,5.2142,0;-8.8426,5.2112,0;-8.8662,13.2112,0;-7.8662,13.2142,0;-8.8603,11.2112,0;-7.8603,11.2142,0;-8.8485,7.2112,0;-7.8485,7.2142,0;-7.8544,9.2142,0;-8.8544,9.2112,0;-4.7683,2.7412,0;-9.2411,16.2101,0;-12.7447,17.4318,0;-4.3269,-.1056,0;-5.0756,-.5408,0;-14.9934,16.9922,0;-14.9908,16.1262,0;-8.2411,16.2131,0;-8.2381,15.2131,0;-4.0909,4.6583,0;-7.9369,14.4639,0;-3.4656,1.495,0;-13.4883,15.2646,0;-7.8455,6.2142,0;-8.8573,10.2112,0;2.1662,.2456,0;-.433,3.2604,0;-13.496,17.8626,0;-7.7396,15.7145,0;-8.8455,6.2112,0;-7.8573,10.2142,0;

Duplicates ChEBI34541_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.sdf

Formula	C₂₉H₅₆N₁₀O₆
MW	640.83
InChIKey	FTNICLJXPYLDAH-VINFFNRLNA-R
Entry_Date	2023-11-01
Net_Charge	4
Number_Atoms	101
Number_Heavy_Atoms	45
Number_Rings	1
Number_Bonds	101
Rotat_Bonds	31
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	16
HB_Donor	11
HB_Acceptor	6
OpenEye_HB_Donors	19
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.1
logP	-1.5379
PSA	295.78
MR	175.267
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	526.86393
PM7_Total_Energy_ev	-7918.68171
PM7_Electronic_Energy_ev	-94960.30923
PM7_Dipole_Debye	40.5683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.407
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	603.45
PM7_COSMO_Volue_cubic_ang	844.15
PM7_Electron_Affinity_ev	-0.036
PM7_Ionization_Energy_ev	-7.041
PM7_Energy_Gap_ev	7.041
PM7_Global_Hardness_ev	3.5205
PM7_Global_Softness_ev	0.284050560999858
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-0.880125
PM7_Electrophilicity_ev	2.742739703167164
OPENEYE_Name	3-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]propyl-[3-[5-[[(2~{S})-4-amino-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxo-butanoyl]amino]pentylammonio]propyl]ammonium
SMILES	c1cc(cc(c1CC(=O)NC(C(=O)NCCCCC[NH2+]CCC[NH2+]CCCNC(=O)C(CCCNC(=[NH2+])N)[NH3+])CC(=O)N)O)O
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)NCCC[NH2+]CCC[NH2+]CCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N)[NH3+]
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)/p+4/fC29H56N10O6/h30,34-39H,31-33H2/q+4
InChI_3D	1S/C29H53N10O6/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/h8-9,18,22-23,34-35,38,40-41H,1-7,10-17,19,30,32-33H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)/p+3/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/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;;s4s7;s8;;s14;s14;;s17;;;s15;s17;s16;s19;s19;s20;s20;s9s13;s10s18;d11;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;s30;s33;s38;s39;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-5.3294,.7575,0;-3.8371,3.36,0;-9.2366,14.7101,0;-13.7421,16.5629,0;-1.735,2.0001,0;-4.832,1.625,0;-7.3396,4.2157,0;-6.3396,4.2186,0;-8.3396,4.2127,0;-11.2396,15.7042,0;-10.2396,15.7072,0;-8.3632,12.2127,0;-8.3514,8.2127,0;-5.3396,4.2216,0;-12.2396,15.7013,0;-8.3426,5.2127,0;-8.3662,13.2127,0;-8.3603,11.2127,0;-8.3485,7.2127,0;-8.3544,9.2127,0;-4.3345,2.4925,0;-9.2396,15.7101,0;-13.2447,17.4303,0;-4.8269,-.1071,0;-14.7421,16.5599,0;-8.2396,15.7131,0;-4.3396,4.2245,0;-8.3691,14.2127,0;-3.467,1.995,0;-13.2396,15.6983,0;-8.3455,6.2127,0;-8.3573,10.2127,0;-2.6054,3.4976,0;-6.3294,.7545,0;-2.8371,3.3629,0;-10.1012,14.2076,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-7.3411,4.7157,0;-7.3382,3.7157,0;-6.3382,3.7186,0;-6.3411,4.7186,0;-8.8396,4.2112,0;-8.3382,3.7127,0;-11.241,16.2042,0;-11.2381,15.2042,0;-10.2411,16.2072,0;-10.2381,15.2072,0;-7.8632,12.2142,0;-8.8632,12.2112,0;-7.8514,8.2142,0;-8.8514,8.2112,0;-5.3382,3.7216,0;-5.3411,4.7216,0;-12.241,16.2013,0;-12.2381,15.2013,0;-7.8426,5.2142,0;-8.8426,5.2112,0;-8.8662,13.2112,0;-7.8662,13.2142,0;-8.8603,11.2112,0;-7.8603,11.2142,0;-8.8485,7.2112,0;-7.8485,7.2142,0;-7.8544,9.2142,0;-8.8544,9.2112,0;-4.7683,2.7412,0;-9.2411,16.2101,0;-12.7447,17.4318,0;-4.3269,-.1056,0;-5.0756,-.5408,0;-14.9934,16.9922,0;-14.9908,16.1262,0;-8.2411,16.2131,0;-8.2381,15.2131,0;-4.0909,4.6583,0;-7.9369,14.4639,0;-3.4656,1.495,0;-13.4883,15.2646,0;-7.8455,6.2142,0;-8.8573,10.2112,0;2.1662,.2456,0;-.433,3.2604,0;-13.496,17.8626,0;-7.7396,15.7145,0;-8.8455,6.2112,0;-7.8573,10.2142,0;
Duplicates	ChEBI34541_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34541_s0_p7.sdf