CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37628_p7 (12134)

Formula C₂₄H₄₀N₅O₈

MW 526.61

InChIKey VEVRNHHLCPGNDU-DZLIYFSBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 81

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 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -9.05

logP -3.8873

PSA 263.64

MR 139.984

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.99518

PM7_Total_Energy_ev -6774.82142

PM7_Electronic_Energy_ev -72497.18739

PM7_Dipole_Debye 29.1568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.652

PM7_LUMO_Energy_ev -4.266

PM7_COSMO_Area_square_ang 438.74

PM7_COSMO_Volue_cubic_ang 643.25

PM7_Electron_Affinity_ev 4.266

PM7_Ionization_Energy_ev 10.652

PM7_Energy_Gap_ev 6.386

PM7_Global_Hardness_ev 3.193

PM7_Global_Softness_ev 0.31318509238960224

PM7_Chemical_Potential_ev -7.459

PM7_Electronigativity_ev 7.459

PM7_Back_Donation_Energy_ev -0.79825

PM7_Electrophilicity_ev 8.712289539617915

OPENEYE_Name (2~{S})-2-azaniumyl-6-[4-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]-3,5-bis[(3~{S})-3-azaniumyl-3-carboxylato-propyl]pyridin-1-ium-1-yl]hexanoate

SMILES c1c(c(c(c[n+]1CCCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+])CCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CCc1c[n+](CCCC[C@@H](C(=O)O)[NH3+])cc(c1CCC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+]

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/h25-28H/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+5/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:m/E:m/CRV:29+1,31-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s28;s29;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-3.9647,-.141,0;3.9647,-.141,0;-1,-4,0;-3,5.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;-2.5981,-.505,0;2.5981,-.505,0;0,-2,0;-1,4.0104,0;0,4.0104,0;0,-3,0;-2,4.0104,0;0,3.0104,0;-3.4634,-1.0063,0;3.4634,-1.0063,0;0,-4,0;-3,4.0104,0;0,2.0104,0;-4.3287,-1.5075,0;4.3287,-1.5075,0;0,-5,0;-4,4.0104,0;-3.4659,.7258,0;3.4659,.7258,0;-1.5,-3.134,0;-2.134,5.5104,0;-4.9647,-.1424,0;4.9647,-.1424,0;-1.5,-4.866,0;-3.866,5.5104,0;-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;2.3475,-.9377,0;2.8487,-.0724,0;.5,-2,0;-.5,-2,0;-1,3.5104,0;-1,4.5104,0;.5,4.0104,0;0,4.5104,0;.5,-3,0;-.5,-3,0;-2,3.5104,0;-2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-3.2128,-1.4389,0;3.2128,-1.4389,0;.5,-4,0;-3,3.5104,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;4.0781,-1.9402,0;4.5793,-1.0749,0;.5,-5,0;-.5,-5,0;-4,3.5104,0;-4,4.5104,0;-4.7613,-1.7582,0;4.7613,-1.7582,0;0,-5.5,0;-4.5,4.0104,0;

Duplicates ChEBI37628_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.sdf

Formula	C₂₄H₄₀N₅O₈
MW	526.61
InChIKey	VEVRNHHLCPGNDU-DZLIYFSBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	81
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	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-9.05
logP	-3.8873
PSA	263.64
MR	139.984
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.99518
PM7_Total_Energy_ev	-6774.82142
PM7_Electronic_Energy_ev	-72497.18739
PM7_Dipole_Debye	29.1568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.652
PM7_LUMO_Energy_ev	-4.266
PM7_COSMO_Area_square_ang	438.74
PM7_COSMO_Volue_cubic_ang	643.25
PM7_Electron_Affinity_ev	4.266
PM7_Ionization_Energy_ev	10.652
PM7_Energy_Gap_ev	6.386
PM7_Global_Hardness_ev	3.193
PM7_Global_Softness_ev	0.31318509238960224
PM7_Chemical_Potential_ev	-7.459
PM7_Electronigativity_ev	7.459
PM7_Back_Donation_Energy_ev	-0.79825
PM7_Electrophilicity_ev	8.712289539617915
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[4-[(4~{S})-4-azaniumyl-4-carboxylato-butyl]-3,5-bis[(3~{S})-3-azaniumyl-3-carboxylato-propyl]pyridin-1-ium-1-yl]hexanoate
SMILES	c1c(c(c(c[n+]1CCCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+])CCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CCc1c[n+](CCCC[C@@H](C(=O)O)[NH3+])cc(c1CCC[C@@H](C(=O)O)[NH3+])CC[C@@H](C(=O)O)[NH3+]
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/h25-28H/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+5/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:m/E:m/CRV:29+1,31-1/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s27;s28;s29;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-3.9647,-.141,0;3.9647,-.141,0;-1,-4,0;-3,5.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-1,0;-2.5981,-.505,0;2.5981,-.505,0;0,-2,0;-1,4.0104,0;0,4.0104,0;0,-3,0;-2,4.0104,0;0,3.0104,0;-3.4634,-1.0063,0;3.4634,-1.0063,0;0,-4,0;-3,4.0104,0;0,2.0104,0;-4.3287,-1.5075,0;4.3287,-1.5075,0;0,-5,0;-4,4.0104,0;-3.4659,.7258,0;3.4659,.7258,0;-1.5,-3.134,0;-2.134,5.5104,0;-4.9647,-.1424,0;4.9647,-.1424,0;-1.5,-4.866,0;-3.866,5.5104,0;-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;2.3475,-.9377,0;2.8487,-.0724,0;.5,-2,0;-.5,-2,0;-1,3.5104,0;-1,4.5104,0;.5,4.0104,0;0,4.5104,0;.5,-3,0;-.5,-3,0;-2,3.5104,0;-2,4.5104,0;.5,3.0104,0;-.5,3.0104,0;-3.2128,-1.4389,0;3.2128,-1.4389,0;.5,-4,0;-3,3.5104,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;4.0781,-1.9402,0;4.5793,-1.0749,0;.5,-5,0;-.5,-5,0;-4,3.5104,0;-4,4.5104,0;-4.7613,-1.7582,0;4.7613,-1.7582,0;0,-5.5,0;-4.5,4.0104,0;
Duplicates	ChEBI37628_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37628_p7.sdf