CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184912_s0_p7 (99600)

Formula C₃₀H₅₁N₆O₁₀

MW 655.77

InChIKey IQEPQBCFQPLNCF-JCXHLNKQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 102

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 16

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -10.68

logP -4.0907

PSA 328.58

MR 174.562

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.31258

PM7_Total_Energy_ev -8438.19171

PM7_Electronic_Energy_ev -106268.10148

PM7_Dipole_Debye 10.01145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.232

PM7_COSMO_Area_square_ang 496.02

PM7_COSMO_Volue_cubic_ang 779.66

PM7_Electron_Affinity_ev 3.232

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -7.2205

PM7_Electronigativity_ev 7.2205

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 6.535742791776357

OPENEYE_Name (2~{S},5~{S},10~{R})-2,10-bis(azaniumyl)-5-[1-[(5~{R})-5-azaniumyl-5-carboxylato-pentyl]-3,5-bis[(3~{R})-3-azaniumyl-3-carboxylato-propyl]pyridin-1-ium-4-yl]undecanedioate

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

Canonical_SMILES OC(=O)[C@@H](CCc1c[n+](CCCC[C@H](C(=O)O)[NH3+])cc(c1[C@H](CC[C@@H](C(=O)O)[NH3+])CCCC[C@H](C(=O)O)[NH3+])CC[C@H](C(=O)O)[NH3+])[NH3+]

InChI 1/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/fC30H51N6O10/h31-35H/q+1

InChI_3D 1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+6/t17-,20+,21+,22-,23+,24+/m0/s1

AuxInfo 1/2/N:15,16,17,18,19,21,22,20,11,12,23,13,14,24,1,2,25,3,4,28,29,30,26,27,5,8,9,10,6,7,34,35,36,32,33,31,39,44,40,45,41,46,37,42,38,43/E:(9,10)(12,13)(15,16)(18,19)(23,24)(29,30)(34,35)(37,38)(39,40)(41,42)(43,44,45,46)/F:m/E:m/CRV:36+1,42-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOO-O-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;;;;;;s3;s4;s11;s12;;s15;;s17;s15;;s16;s17;s20;s18;s5s19s20;s6s13;s7s14;s8s21;s9s22;s10s23;s1d2s24;s26;s27;s28;s29;s30;d6;d7;d8;d9;d10;s6;s7;s8;s9;s10;s1;s2;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;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s32;s33;s34;s35;s36;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.2496,.8496,0;3.6006,1.2256,0;2,-5.75,0;-1,7.0104,0;-1,-4.75,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.2471,-.881,0;2.2341,.8615,0;1,-2.75,0;1,-3.75,0;0,5.0104,0;0,4.0104,0;1,-1.75,0;-1,-1.75,0;1,-4.75,0;0,6.0104,0;-1,-2.75,0;0,3.0104,0;0,-1.75,0;-3.7483,-.0157,0;2.7353,1.7268,0;2,-4.75,0;-1,6.0104,0;-1,-3.75,0;0,2.0104,0;-4.6136,-.5169,0;3.2366,2.5921,0;3,-4.75,0;-2,6.0104,0;-2,-3.75,0;-5.2496,.8482,0;4.4674,1.7243,0;1.134,-6.25,0;-.134,7.5104,0;-1.866,-5.25,0;-3.7508,1.7164,0;3.5992,.2256,0;2.866,-6.25,0;-1.866,7.5104,0;-.134,-5.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.6324,.053,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.9964,-1.3136,0;-3.6797,-1.1316,0;1.8014,1.1122,0;2.6667,.6109,0;.5,-2.75,0;1.5,-2.75,0;1.5,-3.75,0;.5,-3.75,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;1.5,-1.75,0;1,-1.25,0;-1,-1.25,0;-1.5,-1.75,0;1,-5.25,0;.5,-4.75,0;0,6.5104,0;.5,6.0104,0;-.5,-2.75,0;-1.5,-2.75,0;.5,3.0104,0;-.5,3.0104,0;0,-2.25,0;-3.3157,.235,0;2.3027,1.9775,0;2,-4.25,0;-1,5.5104,0;-.5,-3.75,0;-4.8643,-.0843,0;-4.363,-.9496,0;3.6692,2.3415,0;2.8039,2.8428,0;3,-4.25,0;3,-5.25,0;-2,5.5104,0;-2,6.5104,0;-2,-4.25,0;-2,-3.25,0;-5.0463,-.7675,0;3.4872,3.0248,0;3.5,-4.75,0;-2.5,6.0104,0;-2.5,-3.75,0;

Duplicates ChEBI184912_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.sdf

Formula	C₃₀H₅₁N₆O₁₀
MW	655.77
InChIKey	IQEPQBCFQPLNCF-JCXHLNKQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	102
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	16
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-10.68
logP	-4.0907
PSA	328.58
MR	174.562
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.31258
PM7_Total_Energy_ev	-8438.19171
PM7_Electronic_Energy_ev	-106268.10148
PM7_Dipole_Debye	10.01145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.232
PM7_COSMO_Area_square_ang	496.02
PM7_COSMO_Volue_cubic_ang	779.66
PM7_Electron_Affinity_ev	3.232
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-7.2205
PM7_Electronigativity_ev	7.2205
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	6.535742791776357
OPENEYE_Name	(2~{S},5~{S},10~{R})-2,10-bis(azaniumyl)-5-[1-[(5~{R})-5-azaniumyl-5-carboxylato-pentyl]-3,5-bis[(3~{R})-3-azaniumyl-3-carboxylato-propyl]pyridin-1-ium-4-yl]undecanedioate
SMILES	c1c(c(c(c[n+]1CCCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+])C(CCCCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+])CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H](CCc1c[n+](CCCC[C@H](C(=O)O)[NH3+])cc(c1[C@H](CC[C@@H](C(=O)O)[NH3+])CCCC[C@H](C(=O)O)[NH3+])CC[C@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+1/fC30H51N6O10/h31-35H/q+1
InChI_3D	1S/C30H50N6O10/c31-20(26(37)38)6-2-1-5-17(8-11-22(33)28(41)42)25-18(9-12-23(34)29(43)44)15-36(14-4-3-7-21(32)27(39)40)16-19(25)10-13-24(35)30(45)46/h15-17,20-24H,1-14,31-35H2,(H4-,37,38,39,40,41,42,43,44,45,46)/p+6/t17-,20+,21+,22-,23+,24+/m0/s1
AuxInfo	1/2/N:15,16,17,18,19,21,22,20,11,12,23,13,14,24,1,2,25,3,4,28,29,30,26,27,5,8,9,10,6,7,34,35,36,32,33,31,39,44,40,45,41,46,37,42,38,43/E:(9,10)(12,13)(15,16)(18,19)(23,24)(29,30)(34,35)(37,38)(39,40)(41,42)(43,44,45,46)/F:m/E:m/CRV:36+1,42-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOO-O-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;;;;;;s3;s4;s11;s12;;s15;;s17;s15;;s16;s17;s20;s18;s5s19s20;s6s13;s7s14;s8s21;s9s22;s10s23;s1d2s24;s26;s27;s28;s29;s30;d6;d7;d8;d9;d10;s6;s7;s8;s9;s10;s1;s2;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;s26;s27;s28;s29;s30;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s32;s33;s34;s35;s36;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.2496,.8496,0;3.6006,1.2256,0;2,-5.75,0;-1,7.0104,0;-1,-4.75,0;-2.3818,-.3797,0;1.7328,-.0038,0;-3.2471,-.881,0;2.2341,.8615,0;1,-2.75,0;1,-3.75,0;0,5.0104,0;0,4.0104,0;1,-1.75,0;-1,-1.75,0;1,-4.75,0;0,6.0104,0;-1,-2.75,0;0,3.0104,0;0,-1.75,0;-3.7483,-.0157,0;2.7353,1.7268,0;2,-4.75,0;-1,6.0104,0;-1,-3.75,0;0,2.0104,0;-4.6136,-.5169,0;3.2366,2.5921,0;3,-4.75,0;-2,6.0104,0;-2,-3.75,0;-5.2496,.8482,0;4.4674,1.7243,0;1.134,-6.25,0;-.134,7.5104,0;-1.866,-5.25,0;-3.7508,1.7164,0;3.5992,.2256,0;2.866,-6.25,0;-1.866,7.5104,0;-.134,-5.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.6324,.053,0;2.1654,-.2544,0;1.4822,-.4364,0;-2.9964,-1.3136,0;-3.6797,-1.1316,0;1.8014,1.1122,0;2.6667,.6109,0;.5,-2.75,0;1.5,-2.75,0;1.5,-3.75,0;.5,-3.75,0;-.5,5.0104,0;.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;1.5,-1.75,0;1,-1.25,0;-1,-1.25,0;-1.5,-1.75,0;1,-5.25,0;.5,-4.75,0;0,6.5104,0;.5,6.0104,0;-.5,-2.75,0;-1.5,-2.75,0;.5,3.0104,0;-.5,3.0104,0;0,-2.25,0;-3.3157,.235,0;2.3027,1.9775,0;2,-4.25,0;-1,5.5104,0;-.5,-3.75,0;-4.8643,-.0843,0;-4.363,-.9496,0;3.6692,2.3415,0;2.8039,2.8428,0;3,-4.25,0;3,-5.25,0;-2,5.5104,0;-2,6.5104,0;-2,-4.25,0;-2,-3.25,0;-5.0463,-.7675,0;3.4872,3.0248,0;3.5,-4.75,0;-2.5,6.0104,0;-2.5,-3.75,0;
Duplicates	ChEBI184912_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p7.sdf