CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102983_s0 (3087)

Formula C₁₂H₁₈Cl₂N₃O₄P

MW 370.17

InChIKey GPOIDCWGJWYNAG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.1648

PSA 93.73

MR 87.541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.9166

PM7_Total_Energy_ev -4164.48184

PM7_Electronic_Energy_ev -30331.42546

PM7_Dipole_Debye 7.04366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.754

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 337.8

PM7_COSMO_Volue_cubic_ang 397.78

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.754

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -4.628

PM7_Electronigativity_ev 4.628

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 2.5955385361124574

OPENEYE_Name (2~{S},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-6-(3-pyridyl)-1,3,2$l^{5}-oxazaphosphinan-2-amine

SMILES c1cc(cnc1)C2CC(NP(=O)(O2)N(CCCl)CCCl)OO

Canonical_SMILES ClCCN([P@]1(=O)N[C@H](OO)C[C@H](O1)c1cccnc1)CCCl

InChI 1/C12H18Cl2N3O4P/c13-3-6-17(7-4-14)22(19)16-12(20-18)8-11(21-22)10-2-1-5-15-9-10/h1-2,5,9,11-12,18H,3-4,6-8H2,(H,16,19)/f/h16H

InChI_3D 1S/C12H18Cl2N3O4P/c13-3-6-17(7-4-14)22(19)16-12(20-18)8-11(21-22)10-2-1-5-15-9-10/h1-2,5,9,11-12,18H,3-4,6-8H2,(H,16,19)/t11-,12+,22-/m0/s1

AuxInfo 1/1/N:1,2,11,12,3,9,10,6,4,5,7,8,21,22,13,14,15,18,16,19,17,20/E:(3,4)(6,7)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNOOOOPClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5s6;s6;;;s9;s10;d3s4;s8;s9s10;;s7;;s8s18;s14s15d16s17;s11;s12;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.733,-1.1475,0;2.3818,-.3797,0;2.0746,-2.0874,0;5.2363,.3643,0;6.0913,-1.142,0;5.2437,1.3643,0;6.9536,-1.6483,0;0,2.0104,0;3.0583,-2.2673,0;5.229,-.6356,0;4.3457,-2.269,0;3.3721,-.5518,0;1.202,-3.5836,0;2.0702,-3.0874,0;3.707,-1.4995,0;5.251,2.3643,0;7.816,-2.1547,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2996,-1.3969,0;1.4126,-.7637,0;2.5525,.0902,0;1.5819,-2.173,0;5.7363,.3607,0;4.7363,.368,0;5.8381,-1.5732,0;6.3445,-.7108,0;5.7437,1.3606,0;4.7437,1.368,0;6.7005,-2.0795,0;7.2068,-1.2172,0;3.227,-2.738,0;1.1998,-4.0836,0;

Duplicates CHEMBL102983_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.sdf

Formula	C₁₂H₁₈Cl₂N₃O₄P
MW	370.17
InChIKey	GPOIDCWGJWYNAG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.1648
PSA	93.73
MR	87.541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.9166
PM7_Total_Energy_ev	-4164.48184
PM7_Electronic_Energy_ev	-30331.42546
PM7_Dipole_Debye	7.04366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.754
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	337.8
PM7_COSMO_Volue_cubic_ang	397.78
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.754
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-4.628
PM7_Electronigativity_ev	4.628
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	2.5955385361124574
OPENEYE_Name	(2~{S},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-6-(3-pyridyl)-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	c1cc(cnc1)C2CC(NP(=O)(O2)N(CCCl)CCCl)OO
Canonical_SMILES	ClCCN([P@]1(=O)N[C@H](OO)C[C@H](O1)c1cccnc1)CCCl
InChI	1/C12H18Cl2N3O4P/c13-3-6-17(7-4-14)22(19)16-12(20-18)8-11(21-22)10-2-1-5-15-9-10/h1-2,5,9,11-12,18H,3-4,6-8H2,(H,16,19)/f/h16H
InChI_3D	1S/C12H18Cl2N3O4P/c13-3-6-17(7-4-14)22(19)16-12(20-18)8-11(21-22)10-2-1-5-15-9-10/h1-2,5,9,11-12,18H,3-4,6-8H2,(H,16,19)/t11-,12+,22-/m0/s1
AuxInfo	1/1/N:1,2,11,12,3,9,10,6,4,5,7,8,21,22,13,14,15,18,16,19,17,20/E:(3,4)(6,7)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNOOOOPClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s5s6;s6;;;s9;s10;d3s4;s8;s9s10;;s7;;s8s18;s14s15d16s17;s11;s12;s1;s2;s3;s4;s6;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.733,-1.1475,0;2.3818,-.3797,0;2.0746,-2.0874,0;5.2363,.3643,0;6.0913,-1.142,0;5.2437,1.3643,0;6.9536,-1.6483,0;0,2.0104,0;3.0583,-2.2673,0;5.229,-.6356,0;4.3457,-2.269,0;3.3721,-.5518,0;1.202,-3.5836,0;2.0702,-3.0874,0;3.707,-1.4995,0;5.251,2.3643,0;7.816,-2.1547,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2996,-1.3969,0;1.4126,-.7637,0;2.5525,.0902,0;1.5819,-2.173,0;5.7363,.3607,0;4.7363,.368,0;5.8381,-1.5732,0;6.3445,-.7108,0;5.7437,1.3606,0;4.7437,1.368,0;6.7005,-2.0795,0;7.2068,-1.2172,0;3.227,-2.738,0;1.1998,-4.0836,0;
Duplicates	CHEMBL102983_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102983_s0.sdf