CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186630_s0_p0 (101141)

Formula C₁₈H₃₄N₄O₁₂

MW 498.49

InChIKey ZAZHPBXBNGWCDV-YGAMOTNFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -8.78

logP -4.5

PSA 283.03

MR 109.511

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -492.64425

PM7_Total_Energy_ev -6957.93692

PM7_Electronic_Energy_ev -62032.29398

PM7_Dipole_Debye 6.64376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev 0.811

PM7_COSMO_Area_square_ang 469.05

PM7_COSMO_Volue_cubic_ang 560.17

PM7_Electron_Affinity_ev -0.811

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 9.723

PM7_Global_Hardness_ev 4.8615

PM7_Global_Softness_ev 0.20569782988789467

PM7_Chemical_Potential_ev -4.0505

PM7_Electronigativity_ev 4.0505

PM7_Back_Donation_Energy_ev -1.215375

PM7_Electrophilicity_ev 1.687395891185848

OPENEYE_Name (2~{S})-5-guanidino-2-[[(2~{R},3~{R},4~{R},5~{S})-2,3,4-trihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methylamino]pentanoic acid

SMILES C(=O)(C(CCCN=C(N)N)NCC1(C(C(C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2CO[C@]([C@@H]([C@H]2O)O)(O)CN[C@H](C(=O)O)CCCN=C(N)N)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/f/h29H,19-20H2

InChI_3D 1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7-,8-,9-,10-,11-,12-,13-,14+,16+,18+/m0/s1

AuxInfo 1/1/N:15,16,17,13,3,14,18,10,4,7,5,6,8,9,1,11,2,12,20,21,19,22,33,29,27,28,30,31,23,26,32,24,25,34/E:(19,20)(29,30)/F:15,16,17,13,3,14,18,10,4,7,5,6,8,9,1,11,2,12,20,21,19,22,33,29,27,28,30,31,26,23,32,24,25,34/E:(19,20)/rA:68cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s5;s7;s8;s9;s10;s12;;s15;s15;s1s16;d2s17;s2;s2;s14s18;d1;s3s12;s10s11;s1;s5;s6;s7;s8;s9;s12;s13;s4s11;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.2794,4.9165,0;3.8237,7.6925,0;-.8675,1.5027,0;-.8675,.4975,0;;-2.6617,-3.5962,0;-3.5321,-3.1038,0;-1.7972,-3.0937,0;.8675,.4975,0;-3.538,-2.0987,0;-1.8031,-2.0885,0;.8675,1.5027,0;-4.1527,-.4601,0;1.2132,2.441,0;2.4563,5.4275,0;1.6877,4.7877,0;3.2249,6.0673,0;.9192,4.1479,0;3.9934,6.707,0;4.5922,8.3323,0;2.8853,8.0382,0;1.5589,3.3794,0;-.7061,4.7467,0;0,2.0104,0;-2.6735,-1.5859,0;.6251,5.8549,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;-.0753,-2.7813,0;1.8525,.6702,0;2.5903,1.1954,0;-4.5039,.4762,0;-1.4629,-1.1481,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;-1.6243,-3.5628,0;1.0376,.0273,0;-4.0297,-2.1893,0;-1.3103,-2.1734,0;-4.6208,-.6357,0;-3.6845,-.2845,0;.744,2.6139,0;1.6824,2.2682,0;2.7762,5.0432,0;2.1364,5.8118,0;1.3678,5.172,0;2.0076,4.4034,0;3.5447,5.683,0;2.905,6.4515,0;.5349,3.8281,0;5.0614,8.1594,0;4.5073,8.825,0;2.8004,8.531,0;2.501,7.7183,0;2.0517,3.4643,0;.3052,6.2391,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;.248,-3.1628,0;2.1735,.2869,0;2.9125,1.5778,0;-4.9971,.5582,0;

Duplicates ChEBI186630_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.sdf

Formula	C₁₈H₃₄N₄O₁₂
MW	498.49
InChIKey	ZAZHPBXBNGWCDV-YGAMOTNFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-8.78
logP	-4.5
PSA	283.03
MR	109.511
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-492.64425
PM7_Total_Energy_ev	-6957.93692
PM7_Electronic_Energy_ev	-62032.29398
PM7_Dipole_Debye	6.64376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	0.811
PM7_COSMO_Area_square_ang	469.05
PM7_COSMO_Volue_cubic_ang	560.17
PM7_Electron_Affinity_ev	-0.811
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	9.723
PM7_Global_Hardness_ev	4.8615
PM7_Global_Softness_ev	0.20569782988789467
PM7_Chemical_Potential_ev	-4.0505
PM7_Electronigativity_ev	4.0505
PM7_Back_Donation_Energy_ev	-1.215375
PM7_Electrophilicity_ev	1.687395891185848
OPENEYE_Name	(2~{S})-5-guanidino-2-[[(2~{R},3~{R},4~{R},5~{S})-2,3,4-trihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methylamino]pentanoic acid
SMILES	C(=O)(C(CCCN=C(N)N)NCC1(C(C(C(CO1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2CO[C@]([C@@H]([C@H]2O)O)(O)CN[C@H](C(=O)O)CCCN=C(N)N)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/f/h29H,19-20H2
InChI_3D	1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)11(25)9(5-32-18)34-16-13(27)12(26)10(24)8(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7-,8-,9-,10-,11-,12-,13-,14+,16+,18+/m0/s1
AuxInfo	1/1/N:15,16,17,13,3,14,18,10,4,7,5,6,8,9,1,11,2,12,20,21,19,22,33,29,27,28,30,31,23,26,32,24,25,34/E:(19,20)(29,30)/F:15,16,17,13,3,14,18,10,4,7,5,6,8,9,1,11,2,12,20,21,19,22,33,29,27,28,30,31,26,23,32,24,25,34/E:(19,20)/rA:68cCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s6;s5;s7;s8;s9;s10;s12;;s15;s15;s1s16;d2s17;s2;s2;s14s18;d1;s3s12;s10s11;s1;s5;s6;s7;s8;s9;s12;s13;s4s11;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s21;s22;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.2794,4.9165,0;3.8237,7.6925,0;-.8675,1.5027,0;-.8675,.4975,0;;-2.6617,-3.5962,0;-3.5321,-3.1038,0;-1.7972,-3.0937,0;.8675,.4975,0;-3.538,-2.0987,0;-1.8031,-2.0885,0;.8675,1.5027,0;-4.1527,-.4601,0;1.2132,2.441,0;2.4563,5.4275,0;1.6877,4.7877,0;3.2249,6.0673,0;.9192,4.1479,0;3.9934,6.707,0;4.5922,8.3323,0;2.8853,8.0382,0;1.5589,3.3794,0;-.7061,4.7467,0;0,2.0104,0;-2.6735,-1.5859,0;.6251,5.8549,0;1.1236,-1.3417,0;-1.5303,-4.9313,0;-4.1178,-4.7529,0;-.0753,-2.7813,0;1.8525,.6702,0;2.5903,1.1954,0;-4.5039,.4762,0;-1.4629,-1.1481,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;-2.9805,-3.9814,0;-4.0251,-3.0204,0;-1.6243,-3.5628,0;1.0376,.0273,0;-4.0297,-2.1893,0;-1.3103,-2.1734,0;-4.6208,-.6357,0;-3.6845,-.2845,0;.744,2.6139,0;1.6824,2.2682,0;2.7762,5.0432,0;2.1364,5.8118,0;1.3678,5.172,0;2.0076,4.4034,0;3.5447,5.683,0;2.905,6.4515,0;.5349,3.8281,0;5.0614,8.1594,0;4.5073,8.825,0;2.8004,8.531,0;2.501,7.7183,0;2.0517,3.4643,0;.3052,6.2391,0;.9521,-1.8113,0;-1.699,-5.402,0;-4.6095,-4.8436,0;.248,-3.1628,0;2.1735,.2869,0;2.9125,1.5778,0;-4.9971,.5582,0;
Duplicates	ChEBI186630_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p0.sdf