CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27714 (7781)

Formula C₉H₁₁N₅O₂

MW 221.22

InChIKey XEAAIJWYCBLWNK-JFOIYUNLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.66

logP -0.016

PSA 113.23

MR 66.5448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.09411

PM7_Total_Energy_ev -2775.14367

PM7_Electronic_Energy_ev -16851.08719

PM7_Dipole_Debye 7.57347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 231.65

PM7_COSMO_Volue_cubic_ang 244.57

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 2.591020418452231

OPENEYE_Name 6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one

SMILES c12c(nc([nH]c1=O)N)NCCC(=N2)C(=O)C

Canonical_SMILES CC(=O)C1=Nc2c(NCC1)nc([nH]c2=O)N

InChI 1/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)/f/h11,14H,10H2

InChI_3D 1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)

AuxInfo 1/1/N:9,7,8,6,4,1,2,3,5,14,12,10,11,13,16,15/F:m/rA:27nCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;;;s4;s4;s7;s6;s1d4;s2d5;s2s8;s3s5;s5;d3;d6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s14;/rC:2.2192,-.5026,0;2.222,.5029,0;3.0837,-1.0052,0;.436,-.9143,0;3.9596,.4979,0;-.1876,-1.696,0;;.4384,.9159,0;.1776,-2.627,0;1.4241,-1.1362,0;3.0895,1.006,0;1.429,1.1418,0;3.9567,-.5076,0;4.8276,.9945,0;3.0794,-2.0052,0;-1.1764,-1.5468,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.643,-2.4444,0;-.2879,-2.8096,0;.3602,-3.0924,0;1.5415,1.629,0;4.3887,-.7594,0;4.8295,1.4945,0;5.2596,.7428,0;

Duplicates ChEBI27714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.sdf

Formula	C₉H₁₁N₅O₂
MW	221.22
InChIKey	XEAAIJWYCBLWNK-JFOIYUNLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.66
logP	-0.016
PSA	113.23
MR	66.5448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.09411
PM7_Total_Energy_ev	-2775.14367
PM7_Electronic_Energy_ev	-16851.08719
PM7_Dipole_Debye	7.57347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	231.65
PM7_COSMO_Volue_cubic_ang	244.57
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	2.591020418452231
OPENEYE_Name	6-acetyl-2-amino-3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one
SMILES	c12c(nc([nH]c1=O)N)NCCC(=N2)C(=O)C
Canonical_SMILES	CC(=O)C1=Nc2c(NCC1)nc([nH]c2=O)N
InChI	1/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)/f/h11,14H,10H2
InChI_3D	1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
AuxInfo	1/1/N:9,7,8,6,4,1,2,3,5,14,12,10,11,13,16,15/F:m/rA:27nCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;;;s4;s4;s7;s6;s1d4;s2d5;s2s8;s3s5;s5;d3;d6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s14;/rC:2.2192,-.5026,0;2.222,.5029,0;3.0837,-1.0052,0;.436,-.9143,0;3.9596,.4979,0;-.1876,-1.696,0;;.4384,.9159,0;.1776,-2.627,0;1.4241,-1.1362,0;3.0895,1.006,0;1.429,1.1418,0;3.9567,-.5076,0;4.8276,.9945,0;3.0794,-2.0052,0;-1.1764,-1.5468,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.643,-2.4444,0;-.2879,-2.8096,0;.3602,-3.0924,0;1.5415,1.629,0;4.3887,-.7594,0;4.8295,1.4945,0;5.2596,.7428,0;
Duplicates	ChEBI27714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27714.sdf