CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181664_p7 (97127)

Formula C₁₀H₁₈N₅O

MW 224.29

InChIKey VTPXABIHFAGVJO-DYVZUNQMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -0.0563

PSA 45.81

MR 72.9102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.32016

PM7_Total_Energy_ev -2689.99253

PM7_Electronic_Energy_ev -19081.33313

PM7_Dipole_Debye 8.92661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 240.66

PM7_COSMO_Volue_cubic_ang 272.34

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 7.8128127743634765

OPENEYE_Name (4~{R},6~{R})-1,4,6,8-tetramethyl-6,7-dihydro-5~{H}-imidazo[4,5-f][1,3,5]triazocin-6-ium-9-one

SMILES c1nc2c(n1C)C(=O)N(C[NH+](CN2C)C)C

Canonical_SMILES C[N@H+]1CN(C)C(=O)c2c(N(C1)C)ncn2C

InChI 1/C10H17N5O/c1-12-6-14(3)9-8(13(2)5-11-9)10(16)15(4)7-12/h5H,6-7H2,1-4H3/p+1/fC10H18N5O/h12H/q+1

InChI_3D 1S/C10H17N5O/c1-12-6-14(3)9-8(13(2)5-11-9)10(16)15(4)7-12/h5H,6-7H2,1-4H3/p+1

AuxInfo 1/1/N:10,7,8,9,1,5,6,2,3,4,11,15,12,13,14,16/F:m/rA:34cCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;d1s3;s1s2s7;s3s5s8;s4s6s9;s5s6s10;d4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;/rC:3.9685,-.4942,0;2.4243,-.0105,0;2.435,-1.0106,0;1.7122,.7071,0;.702,-1.7072,0;;3.671,1.2628,0;2.0983,-2.6439,0;.331,1.6317,0;-.8827,-2.514,0;3.3893,-1.3096,0;3.3721,.3085,0;1.7222,-1.7173,0;.7121,.7071,0;-.0051,-1,0;2.0967,1.6302,0;4.4685,-.4889,0;.8282,-2.191,0;.2682,-1.9557,0;-.4835,-.1272,0;-.2482,.434,0;3.1939,1.4122,0;3.8205,1.7399,0;4.1482,1.1133,0;2.5616,-2.4558,0;2.2864,-3.1072,0;1.635,-2.8319,0;.7933,1.8222,0;.1405,2.0939,0;-.1312,1.4411,0;-.4502,-2.7648,0;-1.1335,-2.9466,0;-1.3153,-2.2633,0;-.4876,-.8689,0;

Duplicates ChEBI181664_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.sdf

Formula	C₁₀H₁₈N₅O
MW	224.29
InChIKey	VTPXABIHFAGVJO-DYVZUNQMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-0.0563
PSA	45.81
MR	72.9102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.32016
PM7_Total_Energy_ev	-2689.99253
PM7_Electronic_Energy_ev	-19081.33313
PM7_Dipole_Debye	8.92661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	240.66
PM7_COSMO_Volue_cubic_ang	272.34
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	7.8128127743634765
OPENEYE_Name	(4~{R},6~{R})-1,4,6,8-tetramethyl-6,7-dihydro-5~{H}-imidazo[4,5-f][1,3,5]triazocin-6-ium-9-one
SMILES	c1nc2c(n1C)C(=O)N(C[NH+](CN2C)C)C
Canonical_SMILES	C[N@H+]1CN(C)C(=O)c2c(N(C1)C)ncn2C
InChI	1/C10H17N5O/c1-12-6-14(3)9-8(13(2)5-11-9)10(16)15(4)7-12/h5H,6-7H2,1-4H3/p+1/fC10H18N5O/h12H/q+1
InChI_3D	1S/C10H17N5O/c1-12-6-14(3)9-8(13(2)5-11-9)10(16)15(4)7-12/h5H,6-7H2,1-4H3/p+1
AuxInfo	1/1/N:10,7,8,9,1,5,6,2,3,4,11,15,12,13,14,16/F:m/rA:34cCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;d1s3;s1s2s7;s3s5s8;s4s6s9;s5s6s10;d4;s1;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;/rC:3.9685,-.4942,0;2.4243,-.0105,0;2.435,-1.0106,0;1.7122,.7071,0;.702,-1.7072,0;;3.671,1.2628,0;2.0983,-2.6439,0;.331,1.6317,0;-.8827,-2.514,0;3.3893,-1.3096,0;3.3721,.3085,0;1.7222,-1.7173,0;.7121,.7071,0;-.0051,-1,0;2.0967,1.6302,0;4.4685,-.4889,0;.8282,-2.191,0;.2682,-1.9557,0;-.4835,-.1272,0;-.2482,.434,0;3.1939,1.4122,0;3.8205,1.7399,0;4.1482,1.1133,0;2.5616,-2.4558,0;2.2864,-3.1072,0;1.635,-2.8319,0;.7933,1.8222,0;.1405,2.0939,0;-.1312,1.4411,0;-.4502,-2.7648,0;-1.1335,-2.9466,0;-1.3153,-2.2633,0;-.4876,-.8689,0;
Duplicates	ChEBI181664_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p7.sdf