CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12135_p0 (9877)

Formula C₁₇H₁₇Cl₂FN₄O₄S

MW 463.31

InChIKey YQYFEGTYCUQBEI-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 4.5695

PSA 119.15

MR 116.093

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.44282

PM7_Total_Energy_ev -5419.59843

PM7_Electronic_Energy_ev -41365.57566

PM7_Dipole_Debye 4.35206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 401.59

PM7_COSMO_Volue_cubic_ang 466.06

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 3.2750857956679607

OPENEYE_Name 1-(2-chloro-3-fluoro-phenyl)-3-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonyl-phenyl)urea

SMILES c1cc(c(c(c1)F)Cl)NC(=O)Nc2ccc(c(c2O)S(=O)(=O)N3CCNCC3)Cl

Canonical_SMILES O=C(Nc1cccc(c1Cl)F)Nc1ccc(c(c1O)S(=O)(=O)N1CCNCC1)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/h22-23H

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)

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:46nCCCCCCCCCCCCCCCCCNNNNOOOOFSClClHHHHHHHHHHHHHHHHH/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;s25;/rC:-.8779,9.5102,0;-.875,8.5101,0;.8585,5.5177,0;-1.7425,10.0127,0;1.7305,5.0177,0;-.0047,5.0127,0;-1.7456,8.0075,0;-.0046,4.0126,0;-2.6131,9.5101,0;.8674,3.5126,0;1.7394,4.0126,0;-2.619,8.505,0;-.8751,6.5101,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8722,5.5101,0;-1.7426,7.0075,0;-.0106,7.0127,0;1.8674,2.5126,0;-.1326,2.5126,0;-.8699,3.5113,0;-3.4776,10.0126,0;.8674,2.5126,0;2.6069,3.5152,0;-3.485,8.005,0;-.4449,9.7602,0;-.4416,8.2608,0;.8563,6.0177,0;-1.7418,10.5127,0;2.162,5.2703,0;-.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;.8674,-.9976,0;-1.3044,5.2588,0;-2.1749,6.7563,0;-1.3033,3.7607,0;

Duplicates DB12135_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.sdf

Formula	C₁₇H₁₇Cl₂FN₄O₄S
MW	463.31
InChIKey	YQYFEGTYCUQBEI-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	4.5695
PSA	119.15
MR	116.093
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.44282
PM7_Total_Energy_ev	-5419.59843
PM7_Electronic_Energy_ev	-41365.57566
PM7_Dipole_Debye	4.35206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	401.59
PM7_COSMO_Volue_cubic_ang	466.06
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	3.2750857956679607
OPENEYE_Name	1-(2-chloro-3-fluoro-phenyl)-3-(4-chloro-2-hydroxy-3-piperazin-1-ylsulfonyl-phenyl)urea
SMILES	c1cc(c(c(c1)F)Cl)NC(=O)Nc2ccc(c(c2O)S(=O)(=O)N3CCNCC3)Cl
Canonical_SMILES	O=C(Nc1cccc(c1Cl)F)Nc1ccc(c(c1O)S(=O)(=O)N1CCNCC1)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/h22-23H
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)
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:46nCCCCCCCCCCCCCCCCCNNNNOOOOFSClClHHHHHHHHHHHHHHHHH/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;s25;/rC:-.8779,9.5102,0;-.875,8.5101,0;.8585,5.5177,0;-1.7425,10.0127,0;1.7305,5.0177,0;-.0047,5.0127,0;-1.7456,8.0075,0;-.0046,4.0126,0;-2.6131,9.5101,0;.8674,3.5126,0;1.7394,4.0126,0;-2.619,8.505,0;-.8751,6.5101,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8722,5.5101,0;-1.7426,7.0075,0;-.0106,7.0127,0;1.8674,2.5126,0;-.1326,2.5126,0;-.8699,3.5113,0;-3.4776,10.0126,0;.8674,2.5126,0;2.6069,3.5152,0;-3.485,8.005,0;-.4449,9.7602,0;-.4416,8.2608,0;.8563,6.0177,0;-1.7418,10.5127,0;2.162,5.2703,0;-.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;.8674,-.9976,0;-1.3044,5.2588,0;-2.1749,6.7563,0;-1.3033,3.7607,0;
Duplicates	DB12135_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12135_p0.sdf