CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184912_s0_p0 (99599)

Formula C₃₀H₅₁N₆O₁₀

MW 655.77

InChIKey IQEPQBCFQPLNCF-KJTSCWQXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 97

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 97

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 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -14.24

logP 2.9948

PSA 320.48

MR 168.274

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.95537

PM7_Total_Energy_ev -8440.21286

PM7_Electronic_Energy_ev -98963.69325

PM7_Dipole_Debye 11.60415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.762

PM7_LUMO_Energy_ev -4.673

PM7_COSMO_Area_square_ang 564.33

PM7_COSMO_Volue_cubic_ang 816.53

PM7_Electron_Affinity_ev 4.673

PM7_Ionization_Energy_ev 11.762

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -8.2175

PM7_Electronigativity_ev 8.2175

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 9.525646247707716

OPENEYE_Name (2~{S},5~{S},10~{R})-2,10-diamino-5-[1-[(5~{R})-5-amino-5-carboxy-pentyl]-3,5-bis[(3~{R})-3-amino-3-carboxy-propyl]pyridin-1-ium-4-yl]undecanedioic acid

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

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

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/h37,39,41,43,45H/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+1/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:15,16,17,18,19,21,22,20,11,12,23,13,14,24,1,2,25,3,4,28,29,30,26,27,5,8,9,10,6,7,34,35,36,32,33,31,44,39,45,40,46,41,42,37,43,38/E:(9,10)(12,13)(15,16)(18,19)(23,24)(29,30)(34,35)(43,45)(44,46)/CRV:36+1,44-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;s45;s46;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.2496,.8496,0;4.2496,.8496,0;2,-5.75,0;-1,7.0104,0;-2,-3.75,0;-2.3818,-.3797,0;2.3818,-.3797,0;-2.883,.4856,0;2.883,.4856,0;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;-3.3843,1.3509,0;3.3843,1.3509,0;2,-4.75,0;0,7.0104,0;-1,-3.75,0;0,2.0104,0;-3.8855,2.2162,0;3.8855,2.2162,0;3,-4.75,0;0,8.0104,0;-1,-4.75,0;-4.2481,-.1504,0;5.1163,1.3484,0;1.134,-6.25,0;-1.5,7.8764,0;-2.5,-4.616,0;-5.1163,1.3484,0;4.2481,-.1504,0;2.866,-6.25,0;-1.5,6.1444,0;-2.5,-2.884,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.8144,-.6303,0;2.8144,-.6303,0;2.1311,-.8123,0;-3.3157,.235,0;-2.4504,.7362,0;2.4504,.7362,0;3.3157,.235,0;.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;-.5,6.0104,0;.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;-2.9516,1.6015,0;2.9516,1.6015,0;2,-4.25,0;.5,7.0104,0;-.5,-3.75,0;-3.6362,2.6496,0;-4.3855,2.2155,0;3.6362,2.6496,0;4.3855,2.2155,0;3.25,-4.317,0;3.25,-5.183,0;-.433,8.2604,0;.433,8.2604,0;-1.433,-5,0;-.567,-5,0;-5.549,1.0978,0;4.6808,-.401,0;2.866,-6.75,0;-2,6.1444,0;-3,-2.884,0;

Duplicates ChEBI184912_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.sdf

Formula	C₃₀H₅₁N₆O₁₀
MW	655.77
InChIKey	IQEPQBCFQPLNCF-KJTSCWQXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	97
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	97
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	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-14.24
logP	2.9948
PSA	320.48
MR	168.274
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.95537
PM7_Total_Energy_ev	-8440.21286
PM7_Electronic_Energy_ev	-98963.69325
PM7_Dipole_Debye	11.60415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.762
PM7_LUMO_Energy_ev	-4.673
PM7_COSMO_Area_square_ang	564.33
PM7_COSMO_Volue_cubic_ang	816.53
PM7_Electron_Affinity_ev	4.673
PM7_Ionization_Energy_ev	11.762
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-8.2175
PM7_Electronigativity_ev	8.2175
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	9.525646247707716
OPENEYE_Name	(2~{S},5~{S},10~{R})-2,10-diamino-5-[1-[(5~{R})-5-amino-5-carboxy-pentyl]-3,5-bis[(3~{R})-3-amino-3-carboxy-propyl]pyridin-1-ium-4-yl]undecanedioic acid
SMILES	c1c(c(c(c[n+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)C(CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@@H](CCc1c[n+](CCCC[C@H](C(=O)O)N)cc(c1[C@H](CC[C@@H](C(=O)O)N)CCCC[C@H](C(=O)O)N)CC[C@H](C(=O)O)N)N
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/h37,39,41,43,45H/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+1/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:15,16,17,18,19,21,22,20,11,12,23,13,14,24,1,2,25,3,4,28,29,30,26,27,5,8,9,10,6,7,34,35,36,32,33,31,44,39,45,40,46,41,42,37,43,38/E:(9,10)(12,13)(15,16)(18,19)(23,24)(29,30)(34,35)(43,45)(44,46)/CRV:36+1,44-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s43;s44;s45;s46;/rC:-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-4.2496,.8496,0;4.2496,.8496,0;2,-5.75,0;-1,7.0104,0;-2,-3.75,0;-2.3818,-.3797,0;2.3818,-.3797,0;-2.883,.4856,0;2.883,.4856,0;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;-3.3843,1.3509,0;3.3843,1.3509,0;2,-4.75,0;0,7.0104,0;-1,-3.75,0;0,2.0104,0;-3.8855,2.2162,0;3.8855,2.2162,0;3,-4.75,0;0,8.0104,0;-1,-4.75,0;-4.2481,-.1504,0;5.1163,1.3484,0;1.134,-6.25,0;-1.5,7.8764,0;-2.5,-4.616,0;-5.1163,1.3484,0;4.2481,-.1504,0;2.866,-6.25,0;-1.5,6.1444,0;-2.5,-2.884,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1311,-.8123,0;-2.8144,-.6303,0;2.8144,-.6303,0;2.1311,-.8123,0;-3.3157,.235,0;-2.4504,.7362,0;2.4504,.7362,0;3.3157,.235,0;.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;-.5,6.0104,0;.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;-2.9516,1.6015,0;2.9516,1.6015,0;2,-4.25,0;.5,7.0104,0;-.5,-3.75,0;-3.6362,2.6496,0;-4.3855,2.2155,0;3.6362,2.6496,0;4.3855,2.2155,0;3.25,-4.317,0;3.25,-5.183,0;-.433,8.2604,0;.433,8.2604,0;-1.433,-5,0;-.567,-5,0;-5.549,1.0978,0;4.6808,-.401,0;2.866,-6.75,0;-2,6.1444,0;-3,-2.884,0;
Duplicates	ChEBI184912_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184912_s0_p0.sdf