CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12135_p7 (9878)

Formula C₁₇H₁₇Cl₂FN₄O₄S

MW 463.31

InChIKey YQYFEGTYCUQBEI-YUOOEZERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 4.7837

PSA 123.73

MR 117.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.74785

PM7_Total_Energy_ev -5417.78643

PM7_Electronic_Energy_ev -41371.67332

PM7_Dipole_Debye 23.53525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.164

PM7_LUMO_Energy_ev -1.534

PM7_COSMO_Area_square_ang 407.47

PM7_COSMO_Volue_cubic_ang 465.58

PM7_Electron_Affinity_ev 1.534

PM7_Ionization_Energy_ev 7.164

PM7_Energy_Gap_ev 5.63

PM7_Global_Hardness_ev 2.815

PM7_Global_Softness_ev 0.3552397868561279

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -0.70375

PM7_Electrophilicity_ev 3.3594673179396093

OPENEYE_Name 3-chloro-6-[(2-chloro-3-fluoro-phenyl)carbamoylamino]-2-piperazin-4-ium-1-ylsulfonyl-phenolate

SMILES c1cc(c(c(c1)F)Cl)NC(=O)Nc2ccc(c(c2[O-])S(=O)(=O)N3CC[NH2+]CC3)Cl

Canonical_SMILES O=C(Nc1cccc(c1Cl)F)Nc1ccc(c(c1O)S(=O)(=O)N1CC[NH2+]CC1)Cl

InChI 1/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)/f/h25h,21-23H

InChI_3D 1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)/p+1

AuxInfo 1/1/N:1,4,2,5,3,14,15,16,17,11,9,7,6,12,8,10,13,28,29,26,18,21,20,19,25,22,23,24,27/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCN+NNNOOOO-FSClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d6;d4;s8;s5d10;d7s9;;;;s14;s15;s14s15;s16s17;s6s13;s7s13;d13;;;s8;s9;s10s19d23d24;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s18;/rC:2.6127,-9.5003,0;2.6098,-8.5002,0;.8763,-5.5078,0;3.4773,-10.0028,0;.0043,-5.0078,0;1.7395,-5.0028,0;3.4804,-7.9976,0;1.7394,-4.0027,0;4.3479,-9.5002,0;.8674,-3.5027,0;-.0046,-4.0027,0;4.3538,-8.4951,0;2.6099,-6.5002,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;2.607,-5.5002,0;3.4774,-6.9976,0;1.7454,-7.0028,0;-.1326,-2.5027,0;1.8674,-2.5027,0;2.6047,-3.5014,0;5.2124,-10.0027,0;.8674,-2.5027,0;-.8721,-3.5053,0;5.2198,-7.9951,0;2.1797,-9.7503,0;2.1765,-8.2509,0;.8785,-6.0078,0;3.4766,-10.5028,0;-.4272,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;3.0392,-5.2489,0;3.9097,-6.7464,0;1.1895,.8899,0;

Duplicates DB12135_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.sdf

Formula	C₁₇H₁₇Cl₂FN₄O₄S
MW	463.31
InChIKey	YQYFEGTYCUQBEI-YUOOEZERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	4.7837
PSA	123.73
MR	117.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.74785
PM7_Total_Energy_ev	-5417.78643
PM7_Electronic_Energy_ev	-41371.67332
PM7_Dipole_Debye	23.53525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.164
PM7_LUMO_Energy_ev	-1.534
PM7_COSMO_Area_square_ang	407.47
PM7_COSMO_Volue_cubic_ang	465.58
PM7_Electron_Affinity_ev	1.534
PM7_Ionization_Energy_ev	7.164
PM7_Energy_Gap_ev	5.63
PM7_Global_Hardness_ev	2.815
PM7_Global_Softness_ev	0.3552397868561279
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-0.70375
PM7_Electrophilicity_ev	3.3594673179396093
OPENEYE_Name	3-chloro-6-[(2-chloro-3-fluoro-phenyl)carbamoylamino]-2-piperazin-4-ium-1-ylsulfonyl-phenolate
SMILES	c1cc(c(c(c1)F)Cl)NC(=O)Nc2ccc(c(c2[O-])S(=O)(=O)N3CC[NH2+]CC3)Cl
Canonical_SMILES	O=C(Nc1cccc(c1Cl)F)Nc1ccc(c(c1O)S(=O)(=O)N1CC[NH2+]CC1)Cl
InChI	1/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)/f/h25h,21-23H
InChI_3D	1S/C17H17Cl2FN4O4S/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24/h1-5,21,25H,6-9H2,(H2,22,23,26)/p+1
AuxInfo	1/1/N:1,4,2,5,3,14,15,16,17,11,9,7,6,12,8,10,13,28,29,26,18,21,20,19,25,22,23,24,27/E:(6,7)(8,9)(27,28)/F:m/E:m/CRV:29.6/rA:46nCCCCCCCCCCCCCCCCCN+NNNOOOO-FSClClHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d6;d4;s8;s5d10;d7s9;;;;s14;s15;s14s15;s16s17;s6s13;s7s13;d13;;;s8;s9;s10s19d23d24;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s18;/rC:2.6127,-9.5003,0;2.6098,-8.5002,0;.8763,-5.5078,0;3.4773,-10.0028,0;.0043,-5.0078,0;1.7395,-5.0028,0;3.4804,-7.9976,0;1.7394,-4.0027,0;4.3479,-9.5002,0;.8674,-3.5027,0;-.0046,-4.0027,0;4.3538,-8.4951,0;2.6099,-6.5002,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;2.607,-5.5002,0;3.4774,-6.9976,0;1.7454,-7.0028,0;-.1326,-2.5027,0;1.8674,-2.5027,0;2.6047,-3.5014,0;5.2124,-10.0027,0;.8674,-2.5027,0;-.8721,-3.5053,0;5.2198,-7.9951,0;2.1797,-9.7503,0;2.1765,-8.2509,0;.8785,-6.0078,0;3.4766,-10.5028,0;-.4272,-5.2604,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;3.0392,-5.2489,0;3.9097,-6.7464,0;1.1895,.8899,0;
Duplicates	DB12135_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p7.sdf