CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06177 (5691)

Formula C₁₀H₂₁Cl₂N₂O₇P

MW 383.16

InChIKey PSVUJBVBCOISSP-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.6

logP -0.6504

PSA 150.32

MR 78.7461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.18402

PM7_Total_Energy_ev -4662.06038

PM7_Electronic_Energy_ev -33741.41966

PM7_Dipole_Debye 5.53994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 349.47

PM7_COSMO_Volue_cubic_ang 408.65

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 9.078

PM7_Global_Hardness_ev 4.539

PM7_Global_Softness_ev 0.2203128442388191

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.13475

PM7_Electrophilicity_ev 2.3006058603216566

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-bis(2-chloroethylamino)phosphoryloxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OP(=O)(NCCCl)NCCCl)CO)O)O

Canonical_SMILES ClCCNP(=O)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NCCCl

InChI 1/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/f/h13-14H

InChI_3D 1S/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/t6-,7-,8+,9-,10+/m1/s1

AuxInfo 1/1/N:9,10,7,8,6,4,2,1,3,5,21,22,11,12,18,16,15,17,13,14,19,20/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCNNOOOOOOOPClClHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s7;s8;;s4s5;s1;s2;s3;s6;s5;s11s12d13s19;s9;s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.2658,3.6734,0;.4508,4.7106,0;4.0344,4.3132,0;.281,5.6961,0;2.4973,3.0337,0;.6206,3.7251,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5589,3.3794,0;4.803,4.953,0;.1113,6.6815,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.946,4.0577,0;3.5857,3.2892,0;.9436,4.7955,0;-.0419,4.6257,0;3.7145,4.6975,0;4.3543,3.9289,0;.7738,5.7809,0;-.2117,5.6112,0;2.5822,2.5409,0;.2363,3.4052,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB06177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.sdf

Formula	C₁₀H₂₁Cl₂N₂O₇P
MW	383.16
InChIKey	PSVUJBVBCOISSP-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.6
logP	-0.6504
PSA	150.32
MR	78.7461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.18402
PM7_Total_Energy_ev	-4662.06038
PM7_Electronic_Energy_ev	-33741.41966
PM7_Dipole_Debye	5.53994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	349.47
PM7_COSMO_Volue_cubic_ang	408.65
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	9.078
PM7_Global_Hardness_ev	4.539
PM7_Global_Softness_ev	0.2203128442388191
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.13475
PM7_Electrophilicity_ev	2.3006058603216566
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-bis(2-chloroethylamino)phosphoryloxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OP(=O)(NCCCl)NCCCl)CO)O)O
Canonical_SMILES	ClCCNP(=O)(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)NCCCl
InChI	1/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/f/h13-14H
InChI_3D	1S/C10H21Cl2N2O7P/c11-1-3-13-22(19,14-4-2-12)21-10-9(18)8(17)7(16)6(5-15)20-10/h6-10,15-18H,1-5H2,(H2,13,14,19)/t6-,7-,8+,9-,10+/m1/s1
AuxInfo	1/1/N:9,10,7,8,6,4,2,1,3,5,21,22,11,12,18,16,15,17,13,14,19,20/E:(1,2)(3,4)(11,12)(13,14)/F:m/E:m/rA:43cCCCCCCCCCCNNOOOOOOOPClClHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;;;s7;s8;s7;s8;;s4s5;s1;s2;s3;s6;s5;s11s12d13s19;s9;s10;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;3.2658,3.6734,0;.4508,4.7106,0;4.0344,4.3132,0;.281,5.6961,0;2.4973,3.0337,0;.6206,3.7251,0;1.9046,4.3177,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;1.2132,2.441,0;1.5589,3.3794,0;4.803,4.953,0;.1113,6.6815,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.946,4.0577,0;3.5857,3.2892,0;.9436,4.7955,0;-.0419,4.6257,0;3.7145,4.6975,0;4.3543,3.9289,0;.7738,5.7809,0;-.2117,5.6112,0;2.5822,2.5409,0;.2363,3.4052,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB06177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06177.sdf