CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182831 (97782)

Formula C₉H₁₇N₅O

MW 211.27

InChIKey RUOTUMSRCIMLJK-OXWFUWDKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.9515

PSA 82.7

MR 60.4921

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.73034

PM7_Total_Energy_ev -2561.73018

PM7_Electronic_Energy_ev -16210.37564

PM7_Dipole_Debye 7.23085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 258.49

PM7_COSMO_Volue_cubic_ang 265.34

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.2768170958816643

OPENEYE_Name 4,6-bis(isopropylamino)-1~{H}-1,3,5-triazin-2-one

SMILES c1(nc(=O)[nH]c(n1)NC(C)C)NC(C)C

Canonical_SMILES CC(Nc1nc(NC(C)C)[nH]c(=O)n1)C

InChI 1/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)/f/h10-11,13H

InChI_3D 1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)

AuxInfo 1/1/N:4,5,6,7,8,9,1,2,3,13,14,11,10,12,15/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)/F:6,7,4,5,9,8,2,1,3,14,13,11,12,10,15/E:(1,2)(3,4)/rA:32nCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;d1s3;s1d2;s2s3;s1s8;s2s9;d3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.366,-1.384,0;.366,-3.116,0;-3.1021,2.3621,0;-2.097,.633,0;.866,-2.25,0;-2.5995,1.4976,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;-.067,-2.866,0;.799,-3.366,0;.116,-3.549,0;-3.5344,2.1109,0;-2.6698,2.6134,0;-3.3534,2.7944,0;-1.6647,.8843,0;-2.5293,.3818,0;-1.8457,.2008,0;1.299,-2.5,0;-3.0318,1.2463,0;0,2.5104,0;-.433,-2,0;-1.7365,2.5001,0;

Duplicates ChEBI182831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.sdf

Formula	C₉H₁₇N₅O
MW	211.27
InChIKey	RUOTUMSRCIMLJK-OXWFUWDKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.9515
PSA	82.7
MR	60.4921
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.73034
PM7_Total_Energy_ev	-2561.73018
PM7_Electronic_Energy_ev	-16210.37564
PM7_Dipole_Debye	7.23085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	258.49
PM7_COSMO_Volue_cubic_ang	265.34
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.2768170958816643
OPENEYE_Name	4,6-bis(isopropylamino)-1~{H}-1,3,5-triazin-2-one
SMILES	c1(nc(=O)[nH]c(n1)NC(C)C)NC(C)C
Canonical_SMILES	CC(Nc1nc(NC(C)C)[nH]c(=O)n1)C
InChI	1/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)/f/h10-11,13H
InChI_3D	1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
AuxInfo	1/1/N:4,5,6,7,8,9,1,2,3,13,14,11,10,12,15/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)/F:6,7,4,5,9,8,2,1,3,14,13,11,12,10,15/E:(1,2)(3,4)/rA:32nCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s5;s6s7;d1s3;s1d2;s2s3;s1s8;s2s9;d3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;1.366,-1.384,0;.366,-3.116,0;-3.1021,2.3621,0;-2.097,.633,0;.866,-2.25,0;-2.5995,1.4976,0;.8675,.4975,0;-.8675,.4975,0;0,2.0104,0;0,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;-.067,-2.866,0;.799,-3.366,0;.116,-3.549,0;-3.5344,2.1109,0;-2.6698,2.6134,0;-3.3534,2.7944,0;-1.6647,.8843,0;-2.5293,.3818,0;-1.8457,.2008,0;1.299,-2.5,0;-3.0318,1.2463,0;0,2.5104,0;-.433,-2,0;-1.7365,2.5001,0;
Duplicates	ChEBI182831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182831.sdf