CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38832 (12499)

Formula C₁₀H₁₉ClNO₅P

MW 299.69

InChIKey RGCLLPNLLBQHPF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.7426

PSA 74.88

MR 69.5205

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.29133

PM7_Total_Energy_ev -3592.46402

PM7_Electronic_Energy_ev -23228.61083

PM7_Dipole_Debye 3.07232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.127

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 301.79

PM7_COSMO_Volue_cubic_ang 346.5

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.127

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.1245

PM7_Electronigativity_ev 5.1245

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.2805122111180514

OPENEYE_Name [(~{Z})-2-chloro-3-(diethylamino)-1-methyl-3-oxo-prop-1-enyl] dimethyl phosphate

SMILES C(=C(C)OP(=O)(OC)OC)(C(=O)N(CC)CC)Cl

Canonical_SMILES CCN(C(=O)/C(=C(/OP(=O)(OC)OC)C)/Cl)CC

InChI 1/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3

InChI_3D 1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-

AuxInfo 1/0/N:5,6,4,7,8,9,10,2,1,3,18,11,12,13,15,16,14,17/E:(1,2)(4,5)(6,7)(15,16)/rA:37nCCCCCCCCCCNOOOOOPClHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6;s3s9s10;d3;;s2;s7;s8;d13s14s15s16;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,1.732,0;-3,-3.4641,0;-3.7321,-.7321,0;-.5,2.5981,0;1,1.7321,0;0,1.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;1,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2,1.232,0;2,2.232,0;2.5,1.732,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;-.067,2.8481,0;-.933,2.3481,0;1,2.2321,0;1,1.2321,0;

Duplicates ChEBI38832

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.sdf

Formula	C₁₀H₁₉ClNO₅P
MW	299.69
InChIKey	RGCLLPNLLBQHPF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.7426
PSA	74.88
MR	69.5205
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.29133
PM7_Total_Energy_ev	-3592.46402
PM7_Electronic_Energy_ev	-23228.61083
PM7_Dipole_Debye	3.07232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.127
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	301.79
PM7_COSMO_Volue_cubic_ang	346.5
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.127
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.1245
PM7_Electronigativity_ev	5.1245
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.2805122111180514
OPENEYE_Name	[(~{Z})-2-chloro-3-(diethylamino)-1-methyl-3-oxo-prop-1-enyl] dimethyl phosphate
SMILES	C(=C(C)OP(=O)(OC)OC)(C(=O)N(CC)CC)Cl
Canonical_SMILES	CCN(C(=O)/C(=C(/OP(=O)(OC)OC)C)/Cl)CC
InChI	1/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3
InChI_3D	1S/C10H19ClNO5P/c1-6-12(7-2)10(13)9(11)8(3)17-18(14,15-4)16-5/h6-7H2,1-5H3/b9-8-
AuxInfo	1/0/N:5,6,4,7,8,9,10,2,1,3,18,11,12,13,15,16,14,17/E:(1,2)(4,5)(6,7)(15,16)/rA:37nCCCCCCCCCCNOOOOOPClHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6;s3s9s10;d3;;s2;s7;s8;d13s14s15s16;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;2,1.732,0;-3,-3.4641,0;-3.7321,-.7321,0;-.5,2.5981,0;1,1.7321,0;0,1.7321,0;-1.5,.866,0;-1.134,-2.2321,0;-1.5,-.866,0;-2.5,-2.5981,0;-2.866,-1.2321,0;-2,-1.7321,0;1,0,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-.567,3.7141,0;-1.433,3.2141,0;-1.25,3.8971,0;2,1.232,0;2,2.232,0;2.5,1.732,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-3.4821,-.299,0;-3.9821,-1.1651,0;-4.1651,-.4821,0;-.067,2.8481,0;-.933,2.3481,0;1,2.2321,0;1,1.2321,0;
Duplicates	ChEBI38832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38832.sdf