CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181664_p0 (97126)

Formula C₁₀H₁₇N₅O

MW 223.28

InChIKey VTPXABIHFAGVJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -0.2705

PSA 44.61

MR 71.9475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.39468

PM7_Total_Energy_ev -2683.04533

PM7_Electronic_Energy_ev -18676.82586

PM7_Dipole_Debye 3.01483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.906

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 240.51

PM7_COSMO_Volue_cubic_ang 270.31

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 7.906

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -3.7485

PM7_Electronigativity_ev 3.7485

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 1.689867979555021

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

SMILES c1nc2c(n1C)C(=O)N(CN(CN2C)C)C

Canonical_SMILES CN1CN(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

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

AuxInfo 1/0/N:10,7,8,9,1,5,6,2,3,4,11,15,12,13,14,16/rA:33cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/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;/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;-1.6236,-1.6655,0;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;-1.8138,-1.2031,0;-1.4335,-2.1279,0;-2.086,-1.8557,0;

Duplicates ChEBI181664_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.sdf

Formula	C₁₀H₁₇N₅O
MW	223.28
InChIKey	VTPXABIHFAGVJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-0.2705
PSA	44.61
MR	71.9475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.39468
PM7_Total_Energy_ev	-2683.04533
PM7_Electronic_Energy_ev	-18676.82586
PM7_Dipole_Debye	3.01483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.906
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	240.51
PM7_COSMO_Volue_cubic_ang	270.31
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	7.906
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-3.7485
PM7_Electronigativity_ev	3.7485
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	1.689867979555021
OPENEYE_Name	(6~{R})-1,4,6,8-tetramethyl-5,7-dihydroimidazo[4,5-f][1,3,5]triazocin-9-one
SMILES	c1nc2c(n1C)C(=O)N(CN(CN2C)C)C
Canonical_SMILES	CN1CN(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
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
AuxInfo	1/0/N:10,7,8,9,1,5,6,2,3,4,11,15,12,13,14,16/rA:33cCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/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;/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;-1.6236,-1.6655,0;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;-1.8138,-1.2031,0;-1.4335,-2.1279,0;-2.086,-1.8557,0;
Duplicates	ChEBI181664_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181664_p0.sdf