CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101643_s0 (1753)

Formula C₁₂H₁₈Cl₂N₃O₄P

MW 370.17

InChIKey DHTIANLVNZRQBP-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 -120.17126

PM7_Total_Energy_ev -4164.49263

PM7_Electronic_Energy_ev -30324.18377

PM7_Dipole_Debye 6.03075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.789

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 337.35

PM7_COSMO_Volue_cubic_ang 397.81

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.789

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.600662435170667

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

SMILES c1cnccc1C2CC(NP(=O)(O2)N(CCCl)CCCl)OO

Canonical_SMILES ClCCN([P@]1(=O)N[C@H](OO)C[C@H](O1)c1ccncc1)CCCl

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

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

AuxInfo 1/1/N:1,2,11,12,3,4,9,10,6,5,7,8,21,22,13,14,15,18,16,19,17,20/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNOOOOPClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s5s6;s6;;;s9;s10;s3d4;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9896,-1.5735,0;0,-1.75,0;-1.6317,-2.3402,0;2.0747,-3.8471,0;1.1998,-5.342,0;2.9436,-3.3522,0;1.1939,-6.3419,0;0,2.0104,0;-1.2942,-3.2815,0;1.2057,-4.342,0;-.6504,-4.3964,0;.3475,-2.6932,0;-3.3637,-2.3351,0;-2.4992,-2.8376,0;-.3046,-3.458,0;3.8126,-2.8573,0;1.188,-7.3419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4226,-1.3235,0;-.8181,-1.1038,0;.4922,-1.6622,0;-1.9527,-1.9568,0;2.3221,-4.2816,0;1.8272,-3.4126,0;.6998,-5.339,0;1.6998,-5.3449,0;3.1911,-3.7867,0;2.6962,-2.9177,0;.6939,-6.339,0;1.6939,-6.3449,0;-1.6169,-3.6635,0;-3.7975,-2.5838,0;

Duplicates CHEMBL101643_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.sdf

Formula	C₁₂H₁₈Cl₂N₃O₄P
MW	370.17
InChIKey	DHTIANLVNZRQBP-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	-120.17126
PM7_Total_Energy_ev	-4164.49263
PM7_Electronic_Energy_ev	-30324.18377
PM7_Dipole_Debye	6.03075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.789
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	337.35
PM7_COSMO_Volue_cubic_ang	397.81
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.789
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.600662435170667
OPENEYE_Name	(2~{S},4~{R},6~{S})-~{N},~{N}-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-6-(4-pyridyl)-1,3,2$l^{5}-oxazaphosphinan-2-amine
SMILES	c1cnccc1C2CC(NP(=O)(O2)N(CCCl)CCCl)OO
Canonical_SMILES	ClCCN([P@]1(=O)N[C@H](OO)C[C@H](O1)c1ccncc1)CCCl
InChI	1/C12H18Cl2N3O4P/c13-3-7-17(8-4-14)22(19)16-12(20-18)9-11(21-22)10-1-5-15-6-2-10/h1-2,5-6,11-12,18H,3-4,7-9H2,(H,16,19)/f/h16H
InChI_3D	1S/C12H18Cl2N3O4P/c13-3-7-17(8-4-14)22(19)16-12(20-18)9-11(21-22)10-1-5-15-6-2-10/h1-2,5-6,11-12,18H,3-4,7-9H2,(H,16,19)/t11-,12+,22-/m0/s1
AuxInfo	1/1/N:1,2,11,12,3,4,9,10,6,5,7,8,21,22,13,14,15,18,16,19,17,20/E:(1,2)(3,4)(5,6)(7,8)(13,14)/F:m/E:m/rA:40cCCCCCCCCCCCCNNNOOOOPClClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s5s6;s6;;;s9;s10;s3d4;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,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.9896,-1.5735,0;0,-1.75,0;-1.6317,-2.3402,0;2.0747,-3.8471,0;1.1998,-5.342,0;2.9436,-3.3522,0;1.1939,-6.3419,0;0,2.0104,0;-1.2942,-3.2815,0;1.2057,-4.342,0;-.6504,-4.3964,0;.3475,-2.6932,0;-3.3637,-2.3351,0;-2.4992,-2.8376,0;-.3046,-3.458,0;3.8126,-2.8573,0;1.188,-7.3419,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4226,-1.3235,0;-.8181,-1.1038,0;.4922,-1.6622,0;-1.9527,-1.9568,0;2.3221,-4.2816,0;1.8272,-3.4126,0;.6998,-5.339,0;1.6998,-5.3449,0;3.1911,-3.7867,0;2.6962,-2.9177,0;.6939,-6.339,0;1.6939,-6.3449,0;-1.6169,-3.6635,0;-3.7975,-2.5838,0;
Duplicates	CHEMBL101643_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101643_s0.sdf