CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191012 (104877)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey PZWXYRDNQYUIIU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.9812

PSA 32.34

MR 49.5497

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.76657

PM7_Total_Energy_ev -2017.1275

PM7_Electronic_Energy_ev -12239.94853

PM7_Dipole_Debye 4.33207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev 1.449

PM7_COSMO_Area_square_ang 220.39

PM7_COSMO_Volue_cubic_ang 230.47

PM7_Electron_Affinity_ev -1.449

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 10.335

PM7_Global_Hardness_ev 5.1675

PM7_Global_Softness_ev 0.1935171746492501

PM7_Chemical_Potential_ev -3.7185

PM7_Electronigativity_ev 3.7185

PM7_Back_Donation_Energy_ev -1.291875

PM7_Electrophilicity_ev 1.3379044267053701

OPENEYE_Name 3-cyclohexyl-1,1-dimethyl-urea

SMILES C(=O)(NC1CCCCC1)N(C)C

Canonical_SMILES CN(C(=O)NC1CCCCC1)C

InChI 1/C9H18N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)/f/h10H

InChI_3D 1S/C9H18N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)

AuxInfo 1/1/N:8,9,2,3,4,5,6,7,1,10,11,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1s7;s1s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.3041,3.7155,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.0205,4.8315,0;1.3246,3.1263,0;-.6443,2.7752,0;.6803,3.8911,0;-.9484,4.4803,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5503,5.0016,0;1.4907,4.6614,0;1.1906,5.3017,0;1.707,3.4485,0;.9422,2.8042,0;1.6468,2.744,0;-1.1365,2.6874,0;

Duplicates ChEBI191012

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	PZWXYRDNQYUIIU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.9812
PSA	32.34
MR	49.5497
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.76657
PM7_Total_Energy_ev	-2017.1275
PM7_Electronic_Energy_ev	-12239.94853
PM7_Dipole_Debye	4.33207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	1.449
PM7_COSMO_Area_square_ang	220.39
PM7_COSMO_Volue_cubic_ang	230.47
PM7_Electron_Affinity_ev	-1.449
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	10.335
PM7_Global_Hardness_ev	5.1675
PM7_Global_Softness_ev	0.1935171746492501
PM7_Chemical_Potential_ev	-3.7185
PM7_Electronigativity_ev	3.7185
PM7_Back_Donation_Energy_ev	-1.291875
PM7_Electrophilicity_ev	1.3379044267053701
OPENEYE_Name	3-cyclohexyl-1,1-dimethyl-urea
SMILES	C(=O)(NC1CCCCC1)N(C)C
Canonical_SMILES	CN(C(=O)NC1CCCCC1)C
InChI	1/C9H18N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)/f/h10H
InChI_3D	1S/C9H18N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,10,12)
AuxInfo	1/1/N:8,9,2,3,4,5,6,7,1,10,11,12/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s1s7;s1s8s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;/rC:-.3041,3.7155,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.0205,4.8315,0;1.3246,3.1263,0;-.6443,2.7752,0;.6803,3.8911,0;-.9484,4.4803,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5503,5.0016,0;1.4907,4.6614,0;1.1906,5.3017,0;1.707,3.4485,0;.9422,2.8042,0;1.6468,2.744,0;-1.1365,2.6874,0;
Duplicates	ChEBI191012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191012.sdf