CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105781_s0 (6016)

Formula C₁₅H₁₇Cl₂N₂O₄P

MW 391.19

InChIKey IGGOTGXGZSXFDQ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5553

PSA 99.51

MR 93.2219

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.50244

PM7_Total_Energy_ev -4335.21417

PM7_Electronic_Energy_ev -31127.12572

PM7_Dipole_Debye 4.09013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.934

PM7_COSMO_Area_square_ang 361.61

PM7_COSMO_Volue_cubic_ang 421.6

PM7_Electron_Affinity_ev 1.934

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -5.483

PM7_Electronigativity_ev 5.483

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 4.235459143420682

OPENEYE_Name 2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N)N(CCCl)CCCl

Canonical_SMILES ClCCN([P@@](=O)(OCC1=CC(=O)c2c(C1=O)cccc2)N)CCCl

InChI 1/C15H17Cl2N2O4P/c16-5-7-19(8-6-17)24(18,22)23-10-11-9-14(20)12-3-1-2-4-13(12)15(11)21/h1-4,9H,5-8,10H2,(H2,18,22)/f/h18H2

InChI_3D 1S/C15H17Cl2N2O4P/c16-5-7-19(8-6-17)24(18,22)23-10-11-9-14(20)12-3-1-2-4-13(12)15(11)21/h1-4,9H,5-8,10H2,(H2,18,22)/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,15,12,13,7,11,10,5,6,8,9,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;s10;;;s12;s13;;s12s13;d8;d9;;s11;s16s17d20s21;s14;s15;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0716,.7766,0;7.5714,1.643,0;5.5719,-.0896,0;8.5714,1.6432,0;5.5709,3.3745,0;6.5714,1.6427,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.9371,3.0088,0;5.2053,2.0084,0;6.0712,2.5086,0;5.0721,-.9558,0;9.5714,1.6435,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;6.5047,.5267,0;5.6386,1.0264,0;7.5713,2.143,0;7.5715,1.143,0;6.005,-.3395,0;5.1388,.1603,0;8.5713,2.1432,0;8.5715,1.1432,0;5.8208,3.8076,0;5.0709,3.3744,0;

Duplicates CHEMBL105781_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.sdf

Formula	C₁₅H₁₇Cl₂N₂O₄P
MW	391.19
InChIKey	IGGOTGXGZSXFDQ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5553
PSA	99.51
MR	93.2219
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.50244
PM7_Total_Energy_ev	-4335.21417
PM7_Electronic_Energy_ev	-31127.12572
PM7_Dipole_Debye	4.09013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.934
PM7_COSMO_Area_square_ang	361.61
PM7_COSMO_Volue_cubic_ang	421.6
PM7_Electron_Affinity_ev	1.934
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-5.483
PM7_Electronigativity_ev	5.483
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	4.235459143420682
OPENEYE_Name	2-[[amino-[bis(2-chloroethyl)amino]phosphoryl]oxymethyl]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)COP(=O)(N)N(CCCl)CCCl
Canonical_SMILES	ClCCN([P@@](=O)(OCC1=CC(=O)c2c(C1=O)cccc2)N)CCCl
InChI	1/C15H17Cl2N2O4P/c16-5-7-19(8-6-17)24(18,22)23-10-11-9-14(20)12-3-1-2-4-13(12)15(11)21/h1-4,9H,5-8,10H2,(H2,18,22)/f/h18H2
InChI_3D	1S/C15H17Cl2N2O4P/c16-5-7-19(8-6-17)24(18,22)23-10-11-9-14(20)12-3-1-2-4-13(12)15(11)21/h1-4,9H,5-8,10H2,(H2,18,22)/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,15,12,13,7,11,10,5,6,8,9,23,24,16,17,18,19,20,21,22/E:(5,6)(7,8)(16,17)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCNNOOOOPClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;d7s9;s10;;;s12;s13;;s12s13;d8;d9;;s11;s16s17d20s21;s14;s15;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;4.3394,1.5081,0;6.0716,.7766,0;7.5714,1.643,0;5.5719,-.0896,0;8.5714,1.6432,0;5.5709,3.3745,0;6.5714,1.6427,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.9371,3.0088,0;5.2053,2.0084,0;6.0712,2.5086,0;5.0721,-.9558,0;9.5714,1.6435,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2479,0;4.5895,1.0752,0;4.0893,1.9411,0;6.5047,.5267,0;5.6386,1.0264,0;7.5713,2.143,0;7.5715,1.143,0;6.005,-.3395,0;5.1388,.1603,0;8.5713,2.1432,0;8.5715,1.1432,0;5.8208,3.8076,0;5.0709,3.3744,0;
Duplicates	CHEMBL105781_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105781_s0.sdf