CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34802_p0 (11261)

Formula C₂₇H₄₇N₇O₆

MW 565.71

InChIKey SJLRBGDPTALRDM-NIZBVWIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 28

Unbranched_Chain 12

Chiral_Centers 1

ONatoms 13

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -1.32

logP 2.4566

PSA 220.93

MR 151.817

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.6763

PM7_Total_Energy_ev -7028.64393

PM7_Electronic_Energy_ev -75744.21879

PM7_Dipole_Debye 7.39773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.251

PM7_COSMO_Area_square_ang 556.4

PM7_COSMO_Volue_cubic_ang 738.91

PM7_Electron_Affinity_ev -0.251

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -4.276

PM7_Electronigativity_ev 4.276

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 2.0194583609454386

OPENEYE_Name (2~{S})-~{N}-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide

SMILES c1cc(cc(c1CC(=O)NC(C(=O)NCCCCCNC(=O)CCNCCCCNCCCN)CC(=O)N)O)O

Canonical_SMILES NCCCNCCCCNCCC(=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)/f/h32-34H,29H2

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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.0091,10.0734,0;-2.9755,4.8625,0;-1.735,2.0001,0;-4.3404,4.4925,0;2.5066,10.9409,0;-.4832,7.468,0;.0143,8.3355,0;-.9806,6.6005,0;5.5015,12.6818,0;6.5015,12.6847,0;9.5066,10.9616,0;3.004,11.8084,0;.5117,9.203,0;-1.4781,5.733,0;4.5015,12.6788,0;7.5015,12.6877,0;10.0091,10.097,0;9.004,11.8261,0;-3.4729,3.995,0;-5.2109,5.9899,0;10.5117,9.2325,0;1.0092,10.0705,0;-1.9755,4.8655,0;-2.6054,3.4976,0;3.5015,12.6759,0;8.5015,12.6906,0;-3.467,1.995,0;-6.0725,4.4874,0;2.5117,9.2089,0;-3.4781,5.7271,0;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;2.9403,10.6922,0;2.0728,11.1896,0;-.9169,7.7167,0;-.0494,7.2192,0;.448,8.0867,0;-.4195,8.5842,0;-1.4144,6.8492,0;-.5469,6.3517,0;5.5,13.1818,0;5.5029,12.1818,0;6.5029,12.1847,0;6.5,13.1847,0;9.9388,11.2128,0;9.0743,10.7103,0;3.4378,11.5597,0;2.5703,12.0571,0;.9455,8.9542,0;.078,9.4517,0;-1.9118,5.9817,0;-1.0443,5.4842,0;4.5,13.1788,0;4.5029,12.1788,0;7.5029,12.1877,0;7.5,13.1877,0;9.5768,9.8457,0;10.4414,10.3483,0;9.4363,12.0774,0;8.5717,11.5748,0;-3.7217,3.5613,0;-5.6446,6.2386,0;-4.7786,6.2412,0;10.2629,8.7987,0;11.0117,9.2339,0;.7579,10.5027,0;-1.7242,4.4332,0;-2.1732,3.7489,0;3.2502,13.1082,0;8.7502,13.1244,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI34802_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.sdf

Formula	C₂₇H₄₇N₇O₆
MW	565.71
InChIKey	SJLRBGDPTALRDM-NIZBVWIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	28
Unbranched_Chain	12
Chiral_Centers	1
ONatoms	13
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-1.32
logP	2.4566
PSA	220.93
MR	151.817
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.6763
PM7_Total_Energy_ev	-7028.64393
PM7_Electronic_Energy_ev	-75744.21879
PM7_Dipole_Debye	7.39773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.251
PM7_COSMO_Area_square_ang	556.4
PM7_COSMO_Volue_cubic_ang	738.91
PM7_Electron_Affinity_ev	-0.251
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-4.276
PM7_Electronigativity_ev	4.276
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	2.0194583609454386
OPENEYE_Name	(2~{S})-~{N}-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
SMILES	c1cc(cc(c1CC(=O)NC(C(=O)NCCCCCNC(=O)CCNCCCCNCCCN)CC(=O)N)O)O
Canonical_SMILES	NCCCNCCCCNCCC(=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)/f/h32-34H,29H2
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)/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:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.0091,10.0734,0;-2.9755,4.8625,0;-1.735,2.0001,0;-4.3404,4.4925,0;2.5066,10.9409,0;-.4832,7.468,0;.0143,8.3355,0;-.9806,6.6005,0;5.5015,12.6818,0;6.5015,12.6847,0;9.5066,10.9616,0;3.004,11.8084,0;.5117,9.203,0;-1.4781,5.733,0;4.5015,12.6788,0;7.5015,12.6877,0;10.0091,10.097,0;9.004,11.8261,0;-3.4729,3.995,0;-5.2109,5.9899,0;10.5117,9.2325,0;1.0092,10.0705,0;-1.9755,4.8655,0;-2.6054,3.4976,0;3.5015,12.6759,0;8.5015,12.6906,0;-3.467,1.995,0;-6.0725,4.4874,0;2.5117,9.2089,0;-3.4781,5.7271,0;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;2.9403,10.6922,0;2.0728,11.1896,0;-.9169,7.7167,0;-.0494,7.2192,0;.448,8.0867,0;-.4195,8.5842,0;-1.4144,6.8492,0;-.5469,6.3517,0;5.5,13.1818,0;5.5029,12.1818,0;6.5029,12.1847,0;6.5,13.1847,0;9.9388,11.2128,0;9.0743,10.7103,0;3.4378,11.5597,0;2.5703,12.0571,0;.9455,8.9542,0;.078,9.4517,0;-1.9118,5.9817,0;-1.0443,5.4842,0;4.5,13.1788,0;4.5029,12.1788,0;7.5029,12.1877,0;7.5,13.1877,0;9.5768,9.8457,0;10.4414,10.3483,0;9.4363,12.0774,0;8.5717,11.5748,0;-3.7217,3.5613,0;-5.6446,6.2386,0;-4.7786,6.2412,0;10.2629,8.7987,0;11.0117,9.2339,0;.7579,10.5027,0;-1.7242,4.4332,0;-2.1732,3.7489,0;3.2502,13.1082,0;8.7502,13.1244,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI34802_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34802_p0.sdf