CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9715_s0_p7 (4473)

Formula C₁₀H₁₅Cl₆N₄O₂

MW 435.97

InChIKey RROQIUMZODEXOR-NCPORWPJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.6322

PSA 65.88

MR 98.2881

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.96842

PM7_Total_Energy_ev -4360.26855

PM7_Electronic_Energy_ev -31943.09895

PM7_Dipole_Debye 6.85317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.016

PM7_LUMO_Energy_ev -4.779

PM7_COSMO_Area_square_ang 349.75

PM7_COSMO_Volue_cubic_ang 435.92

PM7_Electron_Affinity_ev 4.779

PM7_Ionization_Energy_ev 13.016

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -8.8975

PM7_Electronigativity_ev 8.8975

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 9.61096348792036

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

SMILES C(=O)NC(C(Cl)(Cl)Cl)N1CC[NH+](CC1)C(C(Cl)(Cl)Cl)NC=O

Canonical_SMILES O=CN[C@H](C(Cl)(Cl)Cl)N1CC[N@H+](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)/p+1/fC10H15Cl6N4O2/h17-19H/q+1

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)/p+1/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:5,3,6,4,2,1,8,7,10,9,20,21,22,17,18,19,14,13,12,11,16,15/E:(1,3)(2,4)(11,12,13)(14,15,16)/rA:37cCCCCCCCCCCNN+NNOOClClClClClClHHHHHHHHHHHHHHH/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;s12;/rC:-.6326,-3.1136,0;.3292,4.4797,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.2601,2.851,0;.8674,-3.2476,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-2.2476,0;.5047,3.4953,0;-.1326,-3.9797,0;-.6111,4.82,0;1.8674,-3.2476,0;-.1326,-3.2476,0;.8674,-4.2476,0;-1.6691,2.9716,0;-.1395,4.2601,0;-1.5486,4.3806,0;-1.1326,-3.1136,0;.7116,4.8019,0;-.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;-.6425,2.5289,0;-.3826,-1.8146,0;.9749,3.3252,0;1.1895,1.895,0;

Duplicates ChEBI9715_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.sdf

Formula	C₁₀H₁₅Cl₆N₄O₂
MW	435.97
InChIKey	RROQIUMZODEXOR-NCPORWPJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.6322
PSA	65.88
MR	98.2881
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.96842
PM7_Total_Energy_ev	-4360.26855
PM7_Electronic_Energy_ev	-31943.09895
PM7_Dipole_Debye	6.85317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.016
PM7_LUMO_Energy_ev	-4.779
PM7_COSMO_Area_square_ang	349.75
PM7_COSMO_Volue_cubic_ang	435.92
PM7_Electron_Affinity_ev	4.779
PM7_Ionization_Energy_ev	13.016
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-8.8975
PM7_Electronigativity_ev	8.8975
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	9.61096348792036
OPENEYE_Name	~{N}-[(1~{R})-2,2,2-trichloro-1-[4-[(1~{S})-2,2,2-trichloro-1-formamido-ethyl]piperazin-1-ium-1-yl]ethyl]formamide
SMILES	C(=O)NC(C(Cl)(Cl)Cl)N1CC[NH+](CC1)C(C(Cl)(Cl)Cl)NC=O
Canonical_SMILES	O=CN[C@H](C(Cl)(Cl)Cl)N1CC[N@H+](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)/p+1/fC10H15Cl6N4O2/h17-19H/q+1
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)/p+1/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:5,3,6,4,2,1,8,7,10,9,20,21,22,17,18,19,14,13,12,11,16,15/E:(1,3)(2,4)(11,12,13)(14,15,16)/rA:37cCCCCCCCCCCNN+NNOOClClClClClClHHHHHHHHHHHHHHH/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;s12;/rC:-.6326,-3.1136,0;.3292,4.4797,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.2601,2.851,0;.8674,-3.2476,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-.1326,-2.2476,0;.5047,3.4953,0;-.1326,-3.9797,0;-.6111,4.82,0;1.8674,-3.2476,0;-.1326,-3.2476,0;.8674,-4.2476,0;-1.6691,2.9716,0;-.1395,4.2601,0;-1.5486,4.3806,0;-1.1326,-3.1136,0;.7116,4.8019,0;-.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;-.6425,2.5289,0;-.3826,-1.8146,0;.9749,3.3252,0;1.1895,1.895,0;
Duplicates	ChEBI9715_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9715_s0_p7.sdf