CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182475 (97570)

Formula C₁₂H₃₂N₄O₃P₂

MW 342.36

InChIKey IOIMDJXKIMCMIG-DPZIWVPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 4.7748

PSA 111.11

MR 89.4168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.34576

PM7_Total_Energy_ev -3891.15272

PM7_Electronic_Energy_ev -31281.82187

PM7_Dipole_Debye 2.0462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.177

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 355.58

PM7_COSMO_Volue_cubic_ang 439.64

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 8.177

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 2.6709646793923913

OPENEYE_Name ~{N}-[bis(isopropylamino)phosphoryloxy-(isopropylamino)phosphoryl]propan-2-amine

SMILES CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C

Canonical_SMILES CC(NP(=O)(OP(=O)(NC(C)C)NC(C)C)NC(C)C)C

InChI 1/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)/f/h13-16H

InChI_3D 1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCNNNNOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;s9;s10;s11;s12;;;;s13s14d17s19;s15s16d18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;1,1,0;-3.0981,3.366,0;-3.4641,2,0;2.634,5.0981,0;1.634,6.0981,0;-.7321,6.7321,0;-1.7321,5.7321,0;0,1,0;-2.5981,2.5,0;1.634,5.0981,0;-.7321,5.7321,0;0,2,0;-1.7321,3,0;.634,5.0981,0;-.7321,4.7321,0;-1.366,1.634,0;1,3.7321,0;-.366,3.366,0;-.866,2.5,0;.134,4.2321,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1.5,1,0;1,1.5,0;-2.6651,3.616,0;-3.5311,3.116,0;-3.3481,3.799,0;-3.2141,1.567,0;-3.7141,2.433,0;-3.8971,1.75,0;2.634,5.5981,0;2.634,4.5981,0;3.134,5.0981,0;1.134,6.0981,0;2.134,6.0981,0;1.634,6.5981,0;-1.2321,6.7321,0;-.2321,6.7321,0;-.7321,7.2321,0;-1.7321,5.2321,0;-2.2321,5.7321,0;-1.7321,6.2321,0;-.5,1,0;-2.3481,2.067,0;1.634,4.5981,0;-.2321,5.7321,0;.433,2.25,0;-1.7321,3.5,0;.384,5.5311,0;-1.1651,4.4821,0;

Duplicates ChEBI182475

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.sdf

Formula	C₁₂H₃₂N₄O₃P₂
MW	342.36
InChIKey	IOIMDJXKIMCMIG-DPZIWVPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	4.7748
PSA	111.11
MR	89.4168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.34576
PM7_Total_Energy_ev	-3891.15272
PM7_Electronic_Energy_ev	-31281.82187
PM7_Dipole_Debye	2.0462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.177
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	355.58
PM7_COSMO_Volue_cubic_ang	439.64
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	8.177
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	2.6709646793923913
OPENEYE_Name	~{N}-[bis(isopropylamino)phosphoryloxy-(isopropylamino)phosphoryl]propan-2-amine
SMILES	CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
Canonical_SMILES	CC(NP(=O)(OP(=O)(NC(C)C)NC(C)C)NC(C)C)C
InChI	1/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)/f/h13-16H
InChI_3D	1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21/E:(1,2,3,4,5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(20,21)/gE:(1,2)/F:m/E:m/rA:53nCCCCCCCCCCCCNNNNOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s5s6;s7s8;s9;s10;s11;s12;;;;s13s14d17s19;s15s16d18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;1,1,0;-3.0981,3.366,0;-3.4641,2,0;2.634,5.0981,0;1.634,6.0981,0;-.7321,6.7321,0;-1.7321,5.7321,0;0,1,0;-2.5981,2.5,0;1.634,5.0981,0;-.7321,5.7321,0;0,2,0;-1.7321,3,0;.634,5.0981,0;-.7321,4.7321,0;-1.366,1.634,0;1,3.7321,0;-.366,3.366,0;-.866,2.5,0;.134,4.2321,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1.5,1,0;1,1.5,0;-2.6651,3.616,0;-3.5311,3.116,0;-3.3481,3.799,0;-3.2141,1.567,0;-3.7141,2.433,0;-3.8971,1.75,0;2.634,5.5981,0;2.634,4.5981,0;3.134,5.0981,0;1.134,6.0981,0;2.134,6.0981,0;1.634,6.5981,0;-1.2321,6.7321,0;-.2321,6.7321,0;-.7321,7.2321,0;-1.7321,5.2321,0;-2.2321,5.7321,0;-1.7321,6.2321,0;-.5,1,0;-2.3481,2.067,0;1.634,4.5981,0;-.2321,5.7321,0;.433,2.25,0;-1.7321,3.5,0;.384,5.5311,0;-1.1651,4.4821,0;
Duplicates	ChEBI182475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182475.sdf