CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6407 (2802)

Formula C₁₃H₁₈N₂O₂

MW 234.3

InChIKey ZTMKADLOSYKWCA-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.5305

PSA 54.86

MR 67.1307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.10807

PM7_Total_Energy_ev -2804.06365

PM7_Electronic_Energy_ev -19421.60023

PM7_Dipole_Debye 3.61706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 255.13

PM7_COSMO_Volue_cubic_ang 280.59

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -4.76

PM7_Electronigativity_ev 4.76

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.4569073953589244

OPENEYE_Name 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione

SMILES c12c([nH]c(=O)n(c1=O)C3CCCCC3)CCC2

Canonical_SMILES O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1

InChI 1/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)/f/h14H

InChI_3D 1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)

AuxInfo 1/1/N:8,9,10,7,11,12,5,6,13,1,2,3,4,14,15,16,17/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;s5s6;;s8;s8;s9;s10;s11s12;s2s4;s3s4s13;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-3.494,-1.5327,0;-2.853,-.7651,0;-3.1552,-2.4736,0;-1.8631,-.9402,0;-2.1654,-2.6487,0;-1.5143,-1.8829,0;.868,.5079,0;0,-1.0058,0;.8674,-2.5037,0;-.8675,.4975,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9274,-1.782,0;-3.8155,-1.1498,0;-3.2863,-.5157,0;-2.6821,-.2952,0;-3.156,-2.9736,0;-3.6478,-2.5592,0;-1.8638,-.4402,0;-1.371,-.8518,0;-1.7335,-2.9007,0;-2.3376,-3.1181,0;-1.1939,-2.2668,0;.868,1.0079,0;

Duplicates ChEBI6407

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.sdf

Formula	C₁₃H₁₈N₂O₂
MW	234.3
InChIKey	ZTMKADLOSYKWCA-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.5305
PSA	54.86
MR	67.1307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.10807
PM7_Total_Energy_ev	-2804.06365
PM7_Electronic_Energy_ev	-19421.60023
PM7_Dipole_Debye	3.61706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	255.13
PM7_COSMO_Volue_cubic_ang	280.59
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-4.76
PM7_Electronigativity_ev	4.76
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.4569073953589244
OPENEYE_Name	3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
SMILES	c12c([nH]c(=O)n(c1=O)C3CCCCC3)CCC2
Canonical_SMILES	O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1
InChI	1/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)/f/h14H
InChI_3D	1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)
AuxInfo	1/1/N:8,9,10,7,11,12,5,6,13,1,2,3,4,14,15,16,17/E:(2,3)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;s5s6;;s8;s8;s9;s10;s11s12;s2s4;s3s4s13;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;/rC:1.736,-1.0071,0;1.736,0,0;.868,-1.5037,0;;2.6938,-1.3184,0;2.6938,.311,0;3.2858,-.5036,0;-3.494,-1.5327,0;-2.853,-.7651,0;-3.1552,-2.4736,0;-1.8631,-.9402,0;-2.1654,-2.6487,0;-1.5143,-1.8829,0;.868,.5079,0;0,-1.0058,0;.8674,-2.5037,0;-.8675,.4975,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9274,-1.782,0;-3.8155,-1.1498,0;-3.2863,-.5157,0;-2.6821,-.2952,0;-3.156,-2.9736,0;-3.6478,-2.5592,0;-1.8638,-.4402,0;-1.371,-.8518,0;-1.7335,-2.9007,0;-2.3376,-3.1181,0;-1.1939,-2.2668,0;.868,1.0079,0;
Duplicates	ChEBI6407
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6407.sdf