CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9715_s0_p0 (4472)

Formula C₁₀H₁₄Cl₆N₄O₂

MW 434.96

InChIKey RROQIUMZODEXOR-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.418

PSA 64.68

MR 97.3254

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.4818

PM7_Total_Energy_ev -4353.66329

PM7_Electronic_Energy_ev -31164.59636

PM7_Dipole_Debye 0.01145

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.599

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 349.7

PM7_COSMO_Volue_cubic_ang 432.87

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.599

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 3.2680353902524137

OPENEYE_Name ~{N}-[(1~{S})-2,2,2-trichloro-1-[4-[(1~{R})-2,2,2-trichloro-1-formamido-ethyl]piperazin-1-yl]ethyl]formamide

SMILES C(=O)NC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O

Canonical_SMILES O=CN[C@H](C(Cl)(Cl)Cl)N1CCN(CC1)[C@H](C(Cl)(Cl)Cl)NC=O

InChI 1/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/f/h17-18H

InChI_3D 1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/t7-,8+

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10,17,18,19,20,21,22,13,14,11,12,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNNNOOClClClClClClHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s3s4s7;s5s6s8;s1s7;s2s8;d1;d2;s9;s9;s9;s10;s10;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s13;s14;/rC:-.6326,-3.1136,0;2.3674,4.1286,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;.8674,3.2626,0;.8674,-3.2476,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-2.2476,0;1.8674,3.2626,0;-.1326,-3.9797,0;1.8674,4.9947,0;1.8674,-3.2476,0;-.1326,-3.2476,0;.8674,-4.2476,0;-.1326,4.2626,0;1.8674,4.2626,0;.8674,5.2626,0;-1.1326,-3.1136,0;2.8674,4.1286,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.2476,0;.3674,3.2626,0;-.3826,-1.8146,0;2.1174,2.8296,0;

Duplicates ChEBI9715_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.sdf

Formula	C₁₀H₁₄Cl₆N₄O₂
MW	434.96
InChIKey	RROQIUMZODEXOR-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.418
PSA	64.68
MR	97.3254
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.4818
PM7_Total_Energy_ev	-4353.66329
PM7_Electronic_Energy_ev	-31164.59636
PM7_Dipole_Debye	0.01145
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.599
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	349.7
PM7_COSMO_Volue_cubic_ang	432.87
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.599
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	3.2680353902524137
OPENEYE_Name	~{N}-[(1~{S})-2,2,2-trichloro-1-[4-[(1~{R})-2,2,2-trichloro-1-formamido-ethyl]piperazin-1-yl]ethyl]formamide
SMILES	C(=O)NC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O
Canonical_SMILES	O=CN[C@H](C(Cl)(Cl)Cl)N1CCN(CC1)[C@H](C(Cl)(Cl)Cl)NC=O
InChI	1/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/f/h17-18H
InChI_3D	1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/t7-,8+
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10,17,18,19,20,21,22,13,14,11,12,15,16/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/gE:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNNNOOClClClClClClHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s3s4s7;s5s6s8;s1s7;s2s8;d1;d2;s9;s9;s9;s10;s10;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s13;s14;/rC:-.6326,-3.1136,0;2.3674,4.1286,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;.8674,3.2626,0;.8674,-3.2476,0;.8674,4.2626,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-2.2476,0;1.8674,3.2626,0;-.1326,-3.9797,0;1.8674,4.9947,0;1.8674,-3.2476,0;-.1326,-3.2476,0;.8674,-4.2476,0;-.1326,4.2626,0;1.8674,4.2626,0;.8674,5.2626,0;-1.1326,-3.1136,0;2.8674,4.1286,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.2476,0;.3674,3.2626,0;-.3826,-1.8146,0;2.1174,2.8296,0;
Duplicates	ChEBI9715_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p0.sdf