CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180599_p0 (96399)

Formula C₁₄H₁₅N₂O₄P

MW 306.26

InChIKey OFBUYYUTCOXIJR-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.9139

PSA 92.95

MR 79.8949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.9731

PM7_Total_Energy_ev -3652.4821

PM7_Electronic_Energy_ev -24796.3132

PM7_Dipole_Debye 8.43927

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 310.57

PM7_COSMO_Volue_cubic_ang 345.77

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 2.849993439670697

OPENEYE_Name 3-diphenoxyphosphoryl-2-methyl-isourea

SMILES c1ccc(cc1)OP(=O)(N=C(N)OC)Oc2ccccc2

Canonical_SMILES CO/C(=NP(=O)(Oc1ccccc1)Oc1ccccc1)/N

InChI 1/C14H15N2O4P/c1-18-14(15)16-21(17,19-12-8-4-2-5-9-12)20-13-10-6-3-7-11-13/h2-11H,1H3,(H2,15,16,17)/f/h15H2

InChI_3D 1S/C14H15N2O4P/c1-18-14(15)16-21(17,19-12-8-4-2-5-9-12)20-13-10-6-3-7-11-13/h2-11H,1H3,(H2,15,16,17)

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,16,15,17,20,18,19,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;w13;s13;;s11;s12;s13s14;s15d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s16;s16;/rC:;-3.3944,5.1264,0;-.8675,.4975,0;.8675,.4975,0;-2.8969,4.2589,0;-2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8917,4.2589,0;-1.8917,5.9939,0;0,2.0104,0;-1.384,5.1264,0;2.366,3.3944,0;3.866,4.2604,0;1.366,3.3944,0;2.866,2.5284,0;1.7321,4.7604,0;0,3.7604,0;.366,5.1264,0;2.866,4.2604,0;.866,4.2604,0;0,-.5,0;-3.8944,5.1264,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1475,3.8263,0;-3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.643,3.8252,0;-1.643,6.4277,0;3.866,4.7604,0;3.866,3.7604,0;4.366,4.2604,0;3.366,2.5284,0;2.616,2.0953,0;

Duplicates ChEBI180599_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.sdf

Formula	C₁₄H₁₅N₂O₄P
MW	306.26
InChIKey	OFBUYYUTCOXIJR-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.9139
PSA	92.95
MR	79.8949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.9731
PM7_Total_Energy_ev	-3652.4821
PM7_Electronic_Energy_ev	-24796.3132
PM7_Dipole_Debye	8.43927
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	310.57
PM7_COSMO_Volue_cubic_ang	345.77
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	2.849993439670697
OPENEYE_Name	3-diphenoxyphosphoryl-2-methyl-isourea
SMILES	c1ccc(cc1)OP(=O)(N=C(N)OC)Oc2ccccc2
Canonical_SMILES	CO/C(=NP(=O)(Oc1ccccc1)Oc1ccccc1)/N
InChI	1/C14H15N2O4P/c1-18-14(15)16-21(17,19-12-8-4-2-5-9-12)20-13-10-6-3-7-11-13/h2-11H,1H3,(H2,15,16,17)/f/h15H2
InChI_3D	1S/C14H15N2O4P/c1-18-14(15)16-21(17,19-12-8-4-2-5-9-12)20-13-10-6-3-7-11-13/h2-11H,1H3,(H2,15,16,17)
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,10,11,12,13,16,15,17,20,18,19,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOPHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;w13;s13;;s11;s12;s13s14;s15d17s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s16;s16;/rC:;-3.3944,5.1264,0;-.8675,.4975,0;.8675,.4975,0;-2.8969,4.2589,0;-2.8969,5.9939,0;-.8675,1.5027,0;.8675,1.5027,0;-1.8917,4.2589,0;-1.8917,5.9939,0;0,2.0104,0;-1.384,5.1264,0;2.366,3.3944,0;3.866,4.2604,0;1.366,3.3944,0;2.866,2.5284,0;1.7321,4.7604,0;0,3.7604,0;.366,5.1264,0;2.866,4.2604,0;.866,4.2604,0;0,-.5,0;-3.8944,5.1264,0;-1.3001,.2469,0;1.3001,.2469,0;-3.1475,3.8263,0;-3.1475,6.4266,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.643,3.8252,0;-1.643,6.4277,0;3.866,4.7604,0;3.866,3.7604,0;4.366,4.2604,0;3.366,2.5284,0;2.616,2.0953,0;
Duplicates	ChEBI180599_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180599_p0.sdf