CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34802_p7 (11262)

Formula C₂₇H₅₀N₇O₆

MW 568.74

InChIKey SJLRBGDPTALRDM-BTSCLBAPNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 13

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.66

logP -1.7947

PSA 231.71

MR 155.59

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 240.15343

PM7_Total_Energy_ev -7045.17087

PM7_Electronic_Energy_ev -80284.60834

PM7_Dipole_Debye 44.2899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.338

PM7_LUMO_Energy_ev -8.323

PM7_COSMO_Area_square_ang 524.44

PM7_COSMO_Volue_cubic_ang 732.3

PM7_Electron_Affinity_ev 8.323

PM7_Ionization_Energy_ev 15.338

PM7_Energy_Gap_ev 7.015

PM7_Global_Hardness_ev 3.5075

PM7_Global_Softness_ev 0.2851033499643621

PM7_Chemical_Potential_ev -11.8305

PM7_Electronigativity_ev 11.8305

PM7_Back_Donation_Energy_ev -0.876875

PM7_Electrophilicity_ev 19.951636528866715

OPENEYE_Name [3-[5-[[(2~{S})-4-amino-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxo-butanoyl]amino]pentylamino]-3-oxo-propyl]-[4-(3-azaniumylpropylammonio)butyl]ammonium

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

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

InChI 1/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p+3/fC27H50N7O6/h28,30-34H,29H2/q+3

InChI_3D 1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p+3/t22-/m0/s1

AuxInfo 1/1/N:14,15,16,18,17,19,1,2,13,25,24,23,26,21,22,20,11,3,12,4,5,27,6,8,9,7,10,29,28,34,33,30,31,32,39,40,36,37,35,38/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s4s7;s8;s9;;s14;s14;;s17;;s13;s15;s16;s17;s18;s19;s19;s10s12;s8;s25;s9s21;s10s22;s7s27;s20s23;s24s26;d7;d8;d9;d10;s5;s6;s1;s2;s3;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;s28;s28;s29;s29;s30;s31;s32;s33;s34;s39;s40;s29;s33;s34;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.3397,4.2275,0;-12.1361,4.9695,0;-5.202,2.9899,0;-1.735,2.0001,0;-3.8371,3.36,0;-12.1332,3.9695,0;-8.6691,3.9797,0;-9.5366,4.4771,0;-7.8016,3.4823,0;-12.1214,-.0305,0;-12.1184,-1.0305,0;-12.1066,-5.0305,0;-12.1302,2.9695,0;-10.4041,4.9746,0;-6.9341,2.9848,0;-12.1243,.9695,0;-12.1155,-2.0305,0;-12.1036,-6.0305,0;-12.1095,-4.0305,0;-4.3345,2.4925,0;-3.8422,5.092,0;-12.1007,-7.0305,0;-11.2716,5.472,0;-6.0666,2.4874,0;-3.467,1.995,0;-12.1273,1.9695,0;-12.1125,-3.0305,0;-2.6054,3.4976,0;-2.3397,4.2304,0;-13.0036,5.4669,0;-5.205,3.9899,0;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;-3.4033,3.1113,0;-4.2708,3.6087,0;-12.6332,3.968,0;-11.6332,3.9709,0;-8.4203,4.4134,0;-8.9178,3.5459,0;-9.7853,4.0434,0;-9.2878,4.9109,0;-7.5529,3.916,0;-8.0503,3.0485,0;-11.6214,-.029,0;-12.6214,-.032,0;-12.6184,-1.032,0;-11.6184,-1.029,0;-11.6066,-5.029,0;-12.6066,-5.032,0;-12.6302,2.968,0;-11.6302,2.971,0;-10.6528,4.5408,0;-10.1553,5.4083,0;-6.6854,3.4186,0;-7.1828,2.5511,0;-11.6243,.971,0;-12.6243,.968,0;-12.6154,-2.032,0;-11.6155,-2.029,0;-12.6036,-6.032,0;-11.6037,-6.029,0;-11.6096,-4.029,0;-12.6095,-4.032,0;-4.5833,2.0587,0;-4.3422,5.0905,0;-3.5935,5.5258,0;-12.6007,-7.032,0;-11.6007,-7.029,0;-11.273,5.972,0;-6.0651,1.9874,0;-3.4656,1.495,0;-12.6273,1.968,0;-12.6125,-3.032,0;2.1662,.2456,0;-.433,3.2604,0;-12.0992,-7.5305,0;-11.6273,1.971,0;-11.6125,-3.029,0;

Duplicates ChEBI34802_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.sdf

Formula	C₂₇H₅₀N₇O₆
MW	568.74
InChIKey	SJLRBGDPTALRDM-BTSCLBAPNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	13
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.66
logP	-1.7947
PSA	231.71
MR	155.59
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	240.15343
PM7_Total_Energy_ev	-7045.17087
PM7_Electronic_Energy_ev	-80284.60834
PM7_Dipole_Debye	44.2899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.338
PM7_LUMO_Energy_ev	-8.323
PM7_COSMO_Area_square_ang	524.44
PM7_COSMO_Volue_cubic_ang	732.3
PM7_Electron_Affinity_ev	8.323
PM7_Ionization_Energy_ev	15.338
PM7_Energy_Gap_ev	7.015
PM7_Global_Hardness_ev	3.5075
PM7_Global_Softness_ev	0.2851033499643621
PM7_Chemical_Potential_ev	-11.8305
PM7_Electronigativity_ev	11.8305
PM7_Back_Donation_Energy_ev	-0.876875
PM7_Electrophilicity_ev	19.951636528866715
OPENEYE_Name	[3-[5-[[(2~{S})-4-amino-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxo-butanoyl]amino]pentylamino]-3-oxo-propyl]-[4-(3-azaniumylpropylammonio)butyl]ammonium
SMILES	c1cc(cc(c1CC(=O)NC(C(=O)NCCCCCNC(=O)CC[NH2+]CCCC[NH2+]CCC[NH3+])CC(=O)N)O)O
Canonical_SMILES	[NH3+]CCC[NH2+]CCCC[NH2+]CCC(=O)NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N
InChI	1/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p+3/fC27H50N7O6/h28,30-34H,29H2/q+3
InChI_3D	1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p+3/t22-/m0/s1
AuxInfo	1/1/N:14,15,16,18,17,19,1,2,13,25,24,23,26,21,22,20,11,3,12,4,5,27,6,8,9,7,10,29,28,34,33,30,31,32,39,40,36,37,35,38/F:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;;;;s4s7;s8;s9;;s14;s14;;s17;;s13;s15;s16;s17;s18;s19;s19;s10s12;s8;s25;s9s21;s10s22;s7s27;s20s23;s24s26;d7;d8;d9;d10;s5;s6;s1;s2;s3;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;s28;s28;s29;s29;s30;s31;s32;s33;s34;s39;s40;s29;s33;s34;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6025,2.4976,0;-3.3397,4.2275,0;-12.1361,4.9695,0;-5.202,2.9899,0;-1.735,2.0001,0;-3.8371,3.36,0;-12.1332,3.9695,0;-8.6691,3.9797,0;-9.5366,4.4771,0;-7.8016,3.4823,0;-12.1214,-.0305,0;-12.1184,-1.0305,0;-12.1066,-5.0305,0;-12.1302,2.9695,0;-10.4041,4.9746,0;-6.9341,2.9848,0;-12.1243,.9695,0;-12.1155,-2.0305,0;-12.1036,-6.0305,0;-12.1095,-4.0305,0;-4.3345,2.4925,0;-3.8422,5.092,0;-12.1007,-7.0305,0;-11.2716,5.472,0;-6.0666,2.4874,0;-3.467,1.995,0;-12.1273,1.9695,0;-12.1125,-3.0305,0;-2.6054,3.4976,0;-2.3397,4.2304,0;-13.0036,5.4669,0;-5.205,3.9899,0;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;-3.4033,3.1113,0;-4.2708,3.6087,0;-12.6332,3.968,0;-11.6332,3.9709,0;-8.4203,4.4134,0;-8.9178,3.5459,0;-9.7853,4.0434,0;-9.2878,4.9109,0;-7.5529,3.916,0;-8.0503,3.0485,0;-11.6214,-.029,0;-12.6214,-.032,0;-12.6184,-1.032,0;-11.6184,-1.029,0;-11.6066,-5.029,0;-12.6066,-5.032,0;-12.6302,2.968,0;-11.6302,2.971,0;-10.6528,4.5408,0;-10.1553,5.4083,0;-6.6854,3.4186,0;-7.1828,2.5511,0;-11.6243,.971,0;-12.6243,.968,0;-12.6154,-2.032,0;-11.6155,-2.029,0;-12.6036,-6.032,0;-11.6037,-6.029,0;-11.6096,-4.029,0;-12.6095,-4.032,0;-4.5833,2.0587,0;-4.3422,5.0905,0;-3.5935,5.5258,0;-12.6007,-7.032,0;-11.6007,-7.029,0;-11.273,5.972,0;-6.0651,1.9874,0;-3.4656,1.495,0;-12.6273,1.968,0;-12.6125,-3.032,0;2.1662,.2456,0;-.433,3.2604,0;-12.0992,-7.5305,0;-11.6273,1.971,0;-11.6125,-3.029,0;
Duplicates	ChEBI34802_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p7.sdf