CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37628_p0 (12133)

Formula C₂₄H₄₀N₅O₈

MW 526.61

InChIKey VEVRNHHLCPGNDU-IHZMHFKGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -11.9

logP 1.7811

PSA 257.16

MR 134.953

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.52748

PM7_Total_Energy_ev -6777.39885

PM7_Electronic_Energy_ev -68024.62889

PM7_Dipole_Debye 10.23854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.304

PM7_LUMO_Energy_ev -4.679

PM7_COSMO_Area_square_ang 503.34

PM7_COSMO_Volue_cubic_ang 668.54

PM7_Electron_Affinity_ev 4.679

PM7_Ionization_Energy_ev 12.304

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -8.4915

PM7_Electronigativity_ev 8.4915

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 9.456468491803278

OPENEYE_Name (2~{S})-2-amino-6-[4-[(4~{S})-4-amino-4-carboxy-butyl]-3,5-bis[(3~{S})-3-amino-3-carboxy-propyl]pyridin-1-ium-1-yl]hexanoic acid

SMILES c1c(c(c(c[n+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)CCc1c[n+](CCCC[C@@H](C(=O)O)N)cc(c1CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N

InChI 1/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/fC24H40N5O8/h30,32,34,36H/q+1

InChI_3D 1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1

AuxInfo 1/2/N:16,17,15,12,19,18,10,11,13,14,20,1,2,3,4,5,24,23,21,22,9,8,6,7,29,28,26,27,25,33,37,32,36,30,34,31,35/E:(7,8)(9,10)(12,13)(14,15)(19,20)(23,24)(27,28)(30,31)(32,33)(34,35,36,37)/F:16,17,15,12,19,18,10,11,13,14,20,1,2,3,4,5,24,23,21,22,9,8,6,7,29,28,26,27,25,37,33,36,32,34,30,35,31/E:(7,8)(9,10)(12,13)(14,15)(19,20)(23,24)(27,28)(34,36)(35,37)/CRV:29+1,35-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;;;;;s3;s4;s5;s10;s11;s12;;s16;s15;s16;s17;s6s13;s7s14;s8s18;s9s19;s1d2s20;s21;s22;s23;s24;d6;d7;d8;d9;s6;s7;s8;s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-2.9621,-1.8716,0;3.9647,-.141,0;1,-4,0;-1,7.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;-2.5981,-.505,0;2.5981,-.505,0;0,-2,0;0,5.0104,0;0,4.0104,0;0,-3,0;0,6.0104,0;0,3.0104,0;-3.4634,-1.0063,0;3.4634,-1.0063,0;0,-4,0;0,7.0104,0;0,2.0104,0;-4.3287,-1.5075,0;4.3287,-1.5075,0;0,-5,0;0,8.0104,0;-3.4609,-2.7383,0;4.9647,-.1424,0;1.5,-3.134,0;-1.5,7.8764,0;-1.9621,-1.8701,0;3.4659,.7258,0;1.5,-4.866,0;-1.5,6.1444,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,-1,0;.5,-1,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.8487,-.0724,0;2.3475,-.9377,0;-.5,-2,0;.5,-2,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,-3,0;.5,-3,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.714,-.5736,0;3.2128,-1.4389,0;-.5,-4,0;.5,7.0104,0;-4.328,-2.0075,0;-4.7621,-1.2582,0;4.7621,-1.2582,0;4.328,-2.0075,0;-.433,-5.25,0;.433,-5.25,0;-.433,8.2604,0;.433,8.2604,0;-1.7115,-2.3028,0;3.7165,1.1584,0;2,-4.866,0;-2,6.1444,0;

Duplicates ChEBI37628_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.sdf

Formula	C₂₄H₄₀N₅O₈
MW	526.61
InChIKey	VEVRNHHLCPGNDU-IHZMHFKGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-11.9
logP	1.7811
PSA	257.16
MR	134.953
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.52748
PM7_Total_Energy_ev	-6777.39885
PM7_Electronic_Energy_ev	-68024.62889
PM7_Dipole_Debye	10.23854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.304
PM7_LUMO_Energy_ev	-4.679
PM7_COSMO_Area_square_ang	503.34
PM7_COSMO_Volue_cubic_ang	668.54
PM7_Electron_Affinity_ev	4.679
PM7_Ionization_Energy_ev	12.304
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-8.4915
PM7_Electronigativity_ev	8.4915
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	9.456468491803278
OPENEYE_Name	(2~{S})-2-amino-6-[4-[(4~{S})-4-amino-4-carboxy-butyl]-3,5-bis[(3~{S})-3-amino-3-carboxy-propyl]pyridin-1-ium-1-yl]hexanoic acid
SMILES	c1c(c(c(c[n+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CCc1c[n+](CCCC[C@@H](C(=O)O)N)cc(c1CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N
InChI	1/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/fC24H40N5O8/h30,32,34,36H/q+1
InChI_3D	1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1
AuxInfo	1/2/N:16,17,15,12,19,18,10,11,13,14,20,1,2,3,4,5,24,23,21,22,9,8,6,7,29,28,26,27,25,33,37,32,36,30,34,31,35/E:(7,8)(9,10)(12,13)(14,15)(19,20)(23,24)(27,28)(30,31)(32,33)(34,35,36,37)/F:16,17,15,12,19,18,10,11,13,14,20,1,2,3,4,5,24,23,21,22,9,8,6,7,29,28,26,27,25,37,33,36,32,34,30,35,31/E:(7,8)(9,10)(12,13)(14,15)(19,20)(23,24)(27,28)(34,36)(35,37)/CRV:29+1,35-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;;;;;s3;s4;s5;s10;s11;s12;;s16;s15;s16;s17;s6s13;s7s14;s8s18;s9s19;s1d2s20;s21;s22;s23;s24;d6;d7;d8;d9;s6;s7;s8;s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s26;s26;s27;s27;s28;s28;s29;s29;s34;s35;s36;s37;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-2.9621,-1.8716,0;3.9647,-.141,0;1,-4,0;-1,7.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;-2.5981,-.505,0;2.5981,-.505,0;0,-2,0;0,5.0104,0;0,4.0104,0;0,-3,0;0,6.0104,0;0,3.0104,0;-3.4634,-1.0063,0;3.4634,-1.0063,0;0,-4,0;0,7.0104,0;0,2.0104,0;-4.3287,-1.5075,0;4.3287,-1.5075,0;0,-5,0;0,8.0104,0;-3.4609,-2.7383,0;4.9647,-.1424,0;1.5,-3.134,0;-1.5,7.8764,0;-1.9621,-1.8701,0;3.4659,.7258,0;1.5,-4.866,0;-1.5,6.1444,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;1.9834,.4289,0;1.4822,-.4364,0;-.5,-1,0;.5,-1,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.8487,-.0724,0;2.3475,-.9377,0;-.5,-2,0;.5,-2,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,-3,0;.5,-3,0;-.5,6.0104,0;.5,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-3.714,-.5736,0;3.2128,-1.4389,0;-.5,-4,0;.5,7.0104,0;-4.328,-2.0075,0;-4.7621,-1.2582,0;4.7621,-1.2582,0;4.328,-2.0075,0;-.433,-5.25,0;.433,-5.25,0;-.433,8.2604,0;.433,8.2604,0;-1.7115,-2.3028,0;3.7165,1.1584,0;2,-4.866,0;-2,6.1444,0;
Duplicates	ChEBI37628_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p0.sdf