CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182946_s0_p0 (97846)

Formula C₂₇H₄₆N₆O₈

MW 582.7

InChIKey WFTUITCRVHXYNE-MRTCTUHRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 30

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 14

HB_Donor 10

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP 1.7892

PSA 235.37

MR 152.103

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.83047

PM7_Total_Energy_ev -7418.71554

PM7_Electronic_Energy_ev -81083.34365

PM7_Dipole_Debye 5.0945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.777

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 523.91

PM7_COSMO_Volue_cubic_ang 756.57

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 8.777

PM7_Energy_Gap_ev 7.916

PM7_Global_Hardness_ev 3.958

PM7_Global_Softness_ev 0.25265285497726125

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.9895

PM7_Electrophilicity_ev 2.933648433552299

OPENEYE_Name (2~{R})-2-[2-[4-(3-aminopropylamino)butylamino]-2-oxo-ethyl]-4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxo-butanoic acid

SMILES c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCNCCCN)O)O)O

Canonical_SMILES NCCCNCCCCNC(=O)C[C@](C(=O)O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(c(c1)O)O)O

InChI 1/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/f/h31-33,39H

InChI_3D 1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/t27-/m1/s1

AuxInfo 1/1/N:15,16,13,14,17,18,1,2,23,21,22,25,26,19,20,24,3,11,12,4,5,6,8,9,7,10,27,28,32,33,30,31,29,38,39,35,36,34,37,40,41/E:(39,40)/F:15,16,13,14,17,18,1,2,23,21,22,25,26,19,20,24,3,11,12,4,5,6,8,9,7,10,27,28,32,33,30,31,29,38,39,35,36,34,40,37,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s9;;;s13;s14;;;s13;s14;s15;s16;s17;s18;s17;s18;s10s11s12;s23;s7s24;s8s19;s9s20;s21s25;s22s26;d7;d8;d9;d10;s5;s6;s10;s27;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;s28;s28;s29;s30;s31;s32;s33;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.913,-11.0113,0;6.9188,-7.0113,0;7.9159,-9.0127,0;6.9144,-10.0113,0;6.9173,-8.0113,0;7.7754,-13.5125,0;6.0564,-4.51,0;7.7739,-14.5125,0;6.0578,-3.51,0;9.5016,-17.515,0;4.3301,-.5075,0;7.7768,-12.5125,0;6.0549,-5.51,0;7.7725,-15.5125,0;6.0593,-2.51,0;10.3669,-18.0163,0;3.4648,-.0063,0;8.6363,-17.0138,0;5.1954,-1.0088,0;6.9159,-9.0113,0;11.2322,-18.5176,0;2.5995,.495,0;7.7783,-11.5125,0;6.0535,-6.51,0;7.771,-16.5125,0;6.0607,-1.51,0;1.7313,-1.0038,0;6.0462,-11.51,0;7.7855,-6.5125,0;8.4146,-9.8795,0;-1.735,2.0001,0;0,3.0104,0;8.4171,-8.1474,0;5.9159,-9.0098,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4144,-10.0106,0;7.4144,-10.012,0;7.4173,-8.012,0;6.4173,-8.0106,0;7.2754,-13.5118,0;8.2754,-13.5133,0;6.5564,-4.5108,0;5.5564,-4.5093,0;8.2739,-14.5133,0;7.2739,-14.5118,0;5.5578,-3.5093,0;6.5578,-3.5108,0;9.251,-17.9477,0;9.7523,-17.0824,0;4.5808,-.0749,0;4.0795,-.9402,0;7.2768,-12.5118,0;8.2768,-12.5133,0;6.5549,-5.5108,0;5.5549,-5.5093,0;8.2725,-15.5133,0;7.2725,-15.5118,0;5.5593,-2.5093,0;6.5593,-2.5108,0;10.6176,-17.5836,0;10.1163,-18.4489,0;3.2142,-.4389,0;3.7155,.4264,0;8.3857,-17.4464,0;8.887,-16.5811,0;5.4461,-.5761,0;4.9448,-1.4414,0;11.6656,-18.2682,0;11.2315,-19.0176,0;2.6003,.995,0;8.2117,-11.2632,0;5.6201,-6.7594,0;7.3377,-16.7619,0;6.4941,-1.2607,0;-2.1673,1.7489,0;-.433,3.2604,0;8.9171,-8.1482,0;5.6653,-9.4425,0;

Duplicates ChEBI182946_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.sdf

Formula	C₂₇H₄₆N₆O₈
MW	582.7
InChIKey	WFTUITCRVHXYNE-MRTCTUHRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	30
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	14
HB_Donor	10
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	1.7892
PSA	235.37
MR	152.103
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.83047
PM7_Total_Energy_ev	-7418.71554
PM7_Electronic_Energy_ev	-81083.34365
PM7_Dipole_Debye	5.0945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.777
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	523.91
PM7_COSMO_Volue_cubic_ang	756.57
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	8.777
PM7_Energy_Gap_ev	7.916
PM7_Global_Hardness_ev	3.958
PM7_Global_Softness_ev	0.25265285497726125
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.9895
PM7_Electrophilicity_ev	2.933648433552299
OPENEYE_Name	(2~{R})-2-[2-[4-(3-aminopropylamino)butylamino]-2-oxo-ethyl]-4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxo-butanoic acid
SMILES	c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCNCCCN)O)O)O
Canonical_SMILES	NCCCNCCCCNC(=O)C[C@](C(=O)O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(c(c1)O)O)O
InChI	1/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/f/h31-33,39H
InChI_3D	1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/t27-/m1/s1
AuxInfo	1/1/N:15,16,13,14,17,18,1,2,23,21,22,25,26,19,20,24,3,11,12,4,5,6,8,9,7,10,27,28,32,33,30,31,29,38,39,35,36,34,37,40,41/E:(39,40)/F:15,16,13,14,17,18,1,2,23,21,22,25,26,19,20,24,3,11,12,4,5,6,8,9,7,10,27,28,32,33,30,31,29,38,39,35,36,34,40,37,41/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;;s8;s9;;;s13;s14;;;s13;s14;s15;s16;s17;s18;s17;s18;s10s11s12;s23;s7s24;s8s19;s9s20;s21s25;s22s26;d7;d8;d9;d10;s5;s6;s10;s27;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;s28;s28;s29;s30;s31;s32;s33;s38;s39;s40;s41;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.913,-11.0113,0;6.9188,-7.0113,0;7.9159,-9.0127,0;6.9144,-10.0113,0;6.9173,-8.0113,0;7.7754,-13.5125,0;6.0564,-4.51,0;7.7739,-14.5125,0;6.0578,-3.51,0;9.5016,-17.515,0;4.3301,-.5075,0;7.7768,-12.5125,0;6.0549,-5.51,0;7.7725,-15.5125,0;6.0593,-2.51,0;10.3669,-18.0163,0;3.4648,-.0063,0;8.6363,-17.0138,0;5.1954,-1.0088,0;6.9159,-9.0113,0;11.2322,-18.5176,0;2.5995,.495,0;7.7783,-11.5125,0;6.0535,-6.51,0;7.771,-16.5125,0;6.0607,-1.51,0;1.7313,-1.0038,0;6.0462,-11.51,0;7.7855,-6.5125,0;8.4146,-9.8795,0;-1.735,2.0001,0;0,3.0104,0;8.4171,-8.1474,0;5.9159,-9.0098,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4144,-10.0106,0;7.4144,-10.012,0;7.4173,-8.012,0;6.4173,-8.0106,0;7.2754,-13.5118,0;8.2754,-13.5133,0;6.5564,-4.5108,0;5.5564,-4.5093,0;8.2739,-14.5133,0;7.2739,-14.5118,0;5.5578,-3.5093,0;6.5578,-3.5108,0;9.251,-17.9477,0;9.7523,-17.0824,0;4.5808,-.0749,0;4.0795,-.9402,0;7.2768,-12.5118,0;8.2768,-12.5133,0;6.5549,-5.5108,0;5.5549,-5.5093,0;8.2725,-15.5133,0;7.2725,-15.5118,0;5.5593,-2.5093,0;6.5593,-2.5108,0;10.6176,-17.5836,0;10.1163,-18.4489,0;3.2142,-.4389,0;3.7155,.4264,0;8.3857,-17.4464,0;8.887,-16.5811,0;5.4461,-.5761,0;4.9448,-1.4414,0;11.6656,-18.2682,0;11.2315,-19.0176,0;2.6003,.995,0;8.2117,-11.2632,0;5.6201,-6.7594,0;7.3377,-16.7619,0;6.4941,-1.2607,0;-2.1673,1.7489,0;-.433,3.2604,0;8.9171,-8.1482,0;5.6653,-9.4425,0;
Duplicates	ChEBI182946_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182946_s0_p0.sdf