CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183456 (98267)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey DQNHNVJSWPPXFY-XGEAKUCANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.8588

PSA 55.12

MR 49.3611

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.04085

PM7_Total_Energy_ev -2017.18504

PM7_Electronic_Energy_ev -12432.12435

PM7_Dipole_Debye 4.4191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev 1.843

PM7_COSMO_Area_square_ang 208.43

PM7_COSMO_Volue_cubic_ang 225.97

PM7_Electron_Affinity_ev -1.843

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 11.331

PM7_Global_Hardness_ev 5.6655

PM7_Global_Softness_ev 0.17650692789691996

PM7_Chemical_Potential_ev -3.8225

PM7_Electronigativity_ev 3.8225

PM7_Back_Donation_Energy_ev -1.416375

PM7_Electrophilicity_ev 1.2895160400670727

OPENEYE_Name cyclooctylurea

SMILES C(=O)(N)NC1CCCCCCC1

Canonical_SMILES NC(=O)NC1CCCCCCC1

InChI 1/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)/f/h11H,10H2

InChI_3D 1S/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1;s1s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;/rC:4.8173,-1.2677,0;;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;4.553,-2.2321,0;4.1142,-.5566,0;5.7847,-1.0143,0;-.4835,-.1272,0;-.2482,.434,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;4.9045,-2.5877,0;4.0693,-2.3588,0;4.2464,-.0743,0;

Duplicates ChEBI183456

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	DQNHNVJSWPPXFY-XGEAKUCANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.8588
PSA	55.12
MR	49.3611
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.04085
PM7_Total_Energy_ev	-2017.18504
PM7_Electronic_Energy_ev	-12432.12435
PM7_Dipole_Debye	4.4191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	1.843
PM7_COSMO_Area_square_ang	208.43
PM7_COSMO_Volue_cubic_ang	225.97
PM7_Electron_Affinity_ev	-1.843
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	11.331
PM7_Global_Hardness_ev	5.6655
PM7_Global_Softness_ev	0.17650692789691996
PM7_Chemical_Potential_ev	-3.8225
PM7_Electronigativity_ev	3.8225
PM7_Back_Donation_Energy_ev	-1.416375
PM7_Electrophilicity_ev	1.2895160400670727
OPENEYE_Name	cyclooctylurea
SMILES	C(=O)(N)NC1CCCCCCC1
Canonical_SMILES	NC(=O)NC1CCCCCCC1
InChI	1/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)/f/h11H,10H2
InChI_3D	1S/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1;s1s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;/rC:4.8173,-1.2677,0;;.7158,.7106,0;-.005,-1.005,0;1.7208,.7106,0;.7057,-1.7156,0;2.4316,0,0;1.7107,-1.7156,0;2.4213,-.9999,0;4.553,-2.2321,0;4.1142,-.5566,0;5.7847,-1.0143,0;-.4835,-.1272,0;-.2482,.434,0;.2834,.9617,0;.8458,1.1934,0;-.2557,-1.4376,0;-.4875,-.874,0;1.5914,1.1936,0;2.1538,.9606,0;.8351,-2.1986,0;.2727,-1.9656,0;2.683,.4322,0;2.9137,-.1327,0;2.1443,-1.9646,0;1.5819,-2.1987,0;2.6708,-1.4332,0;4.9045,-2.5877,0;4.0693,-2.3588,0;4.2464,-.0743,0;
Duplicates	ChEBI183456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183456.sdf