CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16585_s0_p7 (5747)

Formula C₆H₁₅N₄O₆P

MW 270.18

InChIKey GSDBGCKBBJVPNC-WDFGQQGSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -6.57

logP -1.2967

PSA 194.58

MR 58.7507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.42413

PM7_Total_Energy_ev -3633.69119

PM7_Electronic_Energy_ev -23070.99647

PM7_Dipole_Debye 6.75464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev 0.033

PM7_COSMO_Area_square_ang 239.44

PM7_COSMO_Volue_cubic_ang 276.19

PM7_Electron_Affinity_ev -0.033

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.2125

PM7_Electronigativity_ev 4.2125

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.089878253444824

OPENEYE_Name (2~{S})-3-[2-[[amino(azaniumylidene)methyl]amino]ethoxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate

SMILES C(=O)(C(COP(=O)([O-])OCCNC(=[NH2+])N)[NH3+])[O-]

Canonical_SMILES NC(=[NH2])NCCO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O

InChI 1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h7,10H,8-9H2

InChI_3D 1S/C6H16N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)(H,13,14)/p+1/t4-/m0/s1

AuxInfo 1/1/N:3,4,5,6,1,2,9,7,8,10,11,13,12,14,15,16,17/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:32cCCCCCCN+NN+NOOO-O-OOPHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;d2;s2;s6;s2s3;d1;;s1;;s4;s5;d12s14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s7;s9;/rC:;6.4282,-3.866,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;7.2942,-4.366,0;6.4282,-2.866,0;-1.366,-.366,0;5.5622,-4.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;7.2942,-4.866,0;6.8612,-2.616,0;5.9952,-2.616,0;-1.616,-.799,0;-1.116,.067,0;5.5622,-4.866,0;7.7272,-4.116,0;-1.799,-.116,0;

Duplicates ChEBI16585_s0_p7;ChEBI25072_s0_p7;ChEBI32969_s0_p7;ChEBI57825_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.sdf

Formula	C₆H₁₅N₄O₆P
MW	270.18
InChIKey	GSDBGCKBBJVPNC-WDFGQQGSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-6.57
logP	-1.2967
PSA	194.58
MR	58.7507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.42413
PM7_Total_Energy_ev	-3633.69119
PM7_Electronic_Energy_ev	-23070.99647
PM7_Dipole_Debye	6.75464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	0.033
PM7_COSMO_Area_square_ang	239.44
PM7_COSMO_Volue_cubic_ang	276.19
PM7_Electron_Affinity_ev	-0.033
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.2125
PM7_Electronigativity_ev	4.2125
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.089878253444824
OPENEYE_Name	(2~{S})-3-[2-[[amino(azaniumylidene)methyl]amino]ethoxy-oxido-phosphoryl]oxy-2-azaniumyl-propanoate
SMILES	C(=O)(C(COP(=O)([O-])OCCNC(=[NH2+])N)[NH3+])[O-]
Canonical_SMILES	NC(=[NH2])NCCO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O
InChI	1/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/f/h7,10H,8-9H2
InChI_3D	1S/C6H16N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4,10H,1-3,7-9H2,(H,11,12)(H,13,14)/p+1/t4-/m0/s1
AuxInfo	1/1/N:3,4,5,6,1,2,9,7,8,10,11,13,12,14,15,16,17/E:(8,9)(11,12)(13,14)/F:m/E:m/rA:32cCCCCCCN+NN+NOOO-O-OOPHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;d2;s2;s6;s2s3;d1;;s1;;s4;s5;d12s14s15s16;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s7;s9;/rC:;6.4282,-3.866,0;4.6962,-3.866,0;3.8301,-3.366,0;.366,-1.366,0;-.5,-.866,0;7.2942,-4.366,0;6.4282,-2.866,0;-1.366,-.366,0;5.5622,-4.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;1.5981,-3.2321,0;2.9641,-2.866,0;1.2321,-1.866,0;2.0981,-2.366,0;4.9462,-3.433,0;4.4462,-4.299,0;3.5801,-3.799,0;4.0801,-2.933,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;7.2942,-4.866,0;6.8612,-2.616,0;5.9952,-2.616,0;-1.616,-.799,0;-1.116,.067,0;5.5622,-4.866,0;7.7272,-4.116,0;-1.799,-.116,0;
Duplicates	ChEBI16585_s0_p7;ChEBI25072_s0_p7;ChEBI32969_s0_p7;ChEBI57825_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16585_s0_p7.sdf