CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186630_s0_p7 (101142)

Formula C₁₈H₃₅N₄O₁₂

MW 499.49

InChIKey ZAZHPBXBNGWCDV-ZSSHKJLANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 16

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -8.41

logP -5.7029

PSA 299.1

MR 111.731

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.79993

PM7_Total_Energy_ev -6965.74035

PM7_Electronic_Energy_ev -61795.85759

PM7_Dipole_Debye 18.66459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.031

PM7_LUMO_Energy_ev -2.813

PM7_COSMO_Area_square_ang 471.48

PM7_COSMO_Volue_cubic_ang 560.93

PM7_Electron_Affinity_ev 2.813

PM7_Ionization_Energy_ev 12.031

PM7_Energy_Gap_ev 9.218

PM7_Global_Hardness_ev 4.609

PM7_Global_Softness_ev 0.21696680407897592

PM7_Chemical_Potential_ev -7.422

PM7_Electronigativity_ev 7.422

PM7_Back_Donation_Energy_ev -1.15225

PM7_Electrophilicity_ev 5.975925797353005

OPENEYE_Name (2~{S})-5-(diaminomethyleneammonio)-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]methylammonio]pentanoate

SMILES C(=O)(C(CCC[NH+]=C(N)N)[NH2+]CC1(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)C[NH2+][C@H](C(=O)O)CCC[NH]=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)/p+1/fC18H35N4O12/h21-22H,19-20H2/q+1

InChI_3D 1S/C18H35N4O12/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/h7-14,16,21-28,31H,1-6,19-20H2,(H,29,30)/p+1/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:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCN+NNN+OOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;s31;s32;s33;s19;s22;/rC:1.2256,5.3672,0;4.5323,8.9446,0;-.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;1.4725,3.1448,0;2.8554,6.8982,0;2.5096,5.9598,0;3.2011,7.8365,0;2.1639,5.0215,0;3.5468,8.7748,0;5.172,8.176,0;4.878,9.8829,0;1.8182,4.0831,0;1.0558,6.3527,0;0,2.0104,0;-2.6735,-1.5859,0;.457,4.7274,0;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;1.0033,3.3177,0;1.9417,2.9719,0;2.3862,7.071,0;3.3245,6.7253,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;2.6331,4.8486,0;4.9992,7.7069,0;5.6648,8.2609,0;5.3707,9.9678,0;4.5581,10.2672,0;1.349,4.256,0;.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;3.2269,9.1591,0;2.2874,3.9103,0;

Duplicates ChEBI186630_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.sdf

Formula	C₁₈H₃₅N₄O₁₂
MW	499.49
InChIKey	ZAZHPBXBNGWCDV-ZSSHKJLANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	16
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-8.41
logP	-5.7029
PSA	299.1
MR	111.731
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.79993
PM7_Total_Energy_ev	-6965.74035
PM7_Electronic_Energy_ev	-61795.85759
PM7_Dipole_Debye	18.66459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.031
PM7_LUMO_Energy_ev	-2.813
PM7_COSMO_Area_square_ang	471.48
PM7_COSMO_Volue_cubic_ang	560.93
PM7_Electron_Affinity_ev	2.813
PM7_Ionization_Energy_ev	12.031
PM7_Energy_Gap_ev	9.218
PM7_Global_Hardness_ev	4.609
PM7_Global_Softness_ev	0.21696680407897592
PM7_Chemical_Potential_ev	-7.422
PM7_Electronigativity_ev	7.422
PM7_Back_Donation_Energy_ev	-1.15225
PM7_Electrophilicity_ev	5.975925797353005
OPENEYE_Name	(2~{S})-5-(diaminomethyleneammonio)-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]methylammonio]pentanoate
SMILES	C(=O)(C(CCC[NH+]=C(N)N)[NH2+]CC1(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)C[NH2+][C@H](C(=O)O)CCC[NH]=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)/p+1/fC18H35N4O12/h21-22H,19-20H2/q+1
InChI_3D	1S/C18H35N4O12/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/h7-14,16,21-28,31H,1-6,19-20H2,(H,29,30)/p+1/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:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCN+NNN+OOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;s29;s30;s31;s32;s33;s19;s22;/rC:1.2256,5.3672,0;4.5323,8.9446,0;-.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;1.4725,3.1448,0;2.8554,6.8982,0;2.5096,5.9598,0;3.2011,7.8365,0;2.1639,5.0215,0;3.5468,8.7748,0;5.172,8.176,0;4.878,9.8829,0;1.8182,4.0831,0;1.0558,6.3527,0;0,2.0104,0;-2.6735,-1.5859,0;.457,4.7274,0;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;1.0033,3.3177,0;1.9417,2.9719,0;2.3862,7.071,0;3.3245,6.7253,0;2.9788,5.787,0;2.0405,6.1327,0;2.7319,8.0094,0;3.6702,7.6636,0;2.6331,4.8486,0;4.9992,7.7069,0;5.6648,8.2609,0;5.3707,9.9678,0;4.5581,10.2672,0;1.349,4.256,0;.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;3.2269,9.1591,0;2.2874,3.9103,0;
Duplicates	ChEBI186630_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186630_s0_p7.sdf