CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190428_p7_t0 (2532651)

Formula C₁₉H₁₇Cl₂N₂O₃

MW 392.26

InChIKey QGROEQOAPSQCOH-WRMZHQQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.5127

PSA 63.6

MR 105.96

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.90169

PM7_Total_Energy_ev -4346.50262

PM7_Electronic_Energy_ev -34596.28093

PM7_Dipole_Debye 9.09905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.052

PM7_LUMO_Energy_ev -5.964

PM7_COSMO_Area_square_ang 359.05

PM7_COSMO_Volue_cubic_ang 429.19

PM7_Electron_Affinity_ev 5.964

PM7_Ionization_Energy_ev 11.052

PM7_Energy_Gap_ev 5.088

PM7_Global_Hardness_ev 2.544

PM7_Global_Softness_ev 0.39308176100628933

PM7_Chemical_Potential_ev -8.508

PM7_Electronigativity_ev 8.508

PM7_Back_Donation_Energy_ev -0.636

PM7_Electrophilicity_ev 14.22682075471698

OPENEYE_Name 2,6-dichloro-3-(2-methyl-1~{H}-indol-3-yl)-5-morpholin-4-ium-4-yl-1,4-benzoquinone

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH+]4CCOCC4)Cl)Cl

Canonical_SMILES ClC1=C(c2c(C)[nH]c3c2cccc3)C(=O)C(=C(C1=O)Cl)[NH+]1CCOCC1

InChI 1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3/p+1/fC19H17Cl2N2O3/h23H/q+1

InChI_3D 1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3/p+1

AuxInfo 1/1/N:19,1,2,3,4,15,16,17,18,8,5,7,6,9,11,12,10,13,14,25,26,20,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNN+OOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;s15;s16;s8;s7s8;s10s15s16;d13;d14;s17s18;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;1.3226,-5.898,0;1.0846,-4.1794,0;.327,-6.0359,0;.0889,-4.3173,0;4.2858,.5024,0;2.6938,1.3169,0;1.6964,-4.9705,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-.295,-5.2463,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8117,-6.002,0;1.3047,-6.3977,0;.9315,-3.7034,0;1.527,-3.9464,0;.4815,-6.5115,0;-.1141,-6.2715,0;-.3996,-4.2105,0;.1083,-3.8177,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;2.1202,-5.2359,0;

Duplicates CHEMBL5190428_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.sdf

Formula	C₁₉H₁₇Cl₂N₂O₃
MW	392.26
InChIKey	QGROEQOAPSQCOH-WRMZHQQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.5127
PSA	63.6
MR	105.96
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.90169
PM7_Total_Energy_ev	-4346.50262
PM7_Electronic_Energy_ev	-34596.28093
PM7_Dipole_Debye	9.09905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.052
PM7_LUMO_Energy_ev	-5.964
PM7_COSMO_Area_square_ang	359.05
PM7_COSMO_Volue_cubic_ang	429.19
PM7_Electron_Affinity_ev	5.964
PM7_Ionization_Energy_ev	11.052
PM7_Energy_Gap_ev	5.088
PM7_Global_Hardness_ev	2.544
PM7_Global_Softness_ev	0.39308176100628933
PM7_Chemical_Potential_ev	-8.508
PM7_Electronigativity_ev	8.508
PM7_Back_Donation_Energy_ev	-0.636
PM7_Electrophilicity_ev	14.22682075471698
OPENEYE_Name	2,6-dichloro-3-(2-methyl-1~{H}-indol-3-yl)-5-morpholin-4-ium-4-yl-1,4-benzoquinone
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH+]4CCOCC4)Cl)Cl
Canonical_SMILES	ClC1=C(c2c(C)[nH]c3c2cccc3)C(=O)C(=C(C1=O)Cl)[NH+]1CCOCC1
InChI	1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3/p+1/fC19H17Cl2N2O3/h23H/q+1
InChI_3D	1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,22H,6-9H2,1H3/p+1
AuxInfo	1/1/N:19,1,2,3,4,15,16,17,18,8,5,7,6,9,11,12,10,13,14,25,26,20,21,22,23,24/E:(6,7)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNN+OOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;s15;s16;s8;s7s8;s10s15s16;d13;d14;s17s18;s11;s12;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s21;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;1.3226,-5.898,0;1.0846,-4.1794,0;.327,-6.0359,0;.0889,-4.3173,0;4.2858,.5024,0;2.6938,1.3169,0;1.6964,-4.9705,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-.295,-5.2463,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.8117,-6.002,0;1.3047,-6.3977,0;.9315,-3.7034,0;1.527,-3.9464,0;.4815,-6.5115,0;-.1141,-6.2715,0;-.3996,-4.2105,0;.1083,-3.8177,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;2.1202,-5.2359,0;
Duplicates	CHEMBL5190428_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p7_t0.sdf