CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04643 (4958)

Formula C₁₈H₁₅Cl₃N₂O₅

MW 445.69

InChIKey FYQVFMLCZJZZEM-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 5.3162

PSA 104.73

MR 106.569

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.18945

PM7_Total_Energy_ev -5063.45725

PM7_Electronic_Energy_ev -35242.05377

PM7_Dipole_Debye 2.0159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.484

PM7_COSMO_Area_square_ang 423.71

PM7_COSMO_Volue_cubic_ang 464.81

PM7_Electron_Affinity_ev 1.484

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.446

PM7_Global_Hardness_ev 3.723

PM7_Global_Softness_ev 0.2686005909213

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -0.93075

PM7_Electrophilicity_ev 3.641263631479989

OPENEYE_Name 4-[3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]phenoxy]butanoic acid

SMILES c1cc(cc(c1C(=O)NC(=O)Nc2ccc(cc2Cl)OCCCC(=O)O)Cl)Cl

Canonical_SMILES O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O

InChI 1/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)/f/h22-24H

InChI_3D 1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)

AuxInfo 1/1/N:17,16,4,3,1,2,18,6,5,10,9,7,12,11,8,14,13,15,26,28,27,19,20,22,24,21,23,25/E:(24,25)/F:17,16,4,3,1,2,18,6,5,10,9,7,12,11,8,14,13,15,26,28,27,19,20,24,22,21,23,25/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOClClClHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s4d6;s5d8;s6d7;s7;;;s14;s16;s17;s8s15;s13s15;d13;d14;d15;s14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;-5.1991,2.9951,0;-6.0666,3.4926,0;;-6.9341,1.9899,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1991,1.9899,0;-6.9341,2.9951,0;.8675,.4975,0;-6.0666,1.4822,0;0,2.0104,0;-1.735,2.0001,0;-11.2664,1.5014,0;-3.467,1.995,0;-10.3996,2.0002,0;-9.5329,2.4989,0;-8.6661,2.9976,0;-4.3316,1.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-12.1317,2.0027,0;-3.47,2.995,0;-11.2678,.5014,0;-7.7994,3.4964,0;1.7328,-.0038,0;-6.0666,.4822,0;0,3.0104,0;-1.3001,.2469,0;-4.7664,3.2458,0;-6.0666,3.9926,0;0,-.5,0;-7.3678,1.7412,0;1.3012,1.7514,0;-10.649,2.4335,0;-10.1503,1.5668,0;-9.7823,2.9323,0;-9.2835,2.0655,0;-8.9155,3.431,0;-8.4168,2.5643,0;-4.3301,.9925,0;-2.5981,.9976,0;-11.7012,.252,0;

Duplicates DB04643

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.sdf

Formula	C₁₈H₁₅Cl₃N₂O₅
MW	445.69
InChIKey	FYQVFMLCZJZZEM-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	5.3162
PSA	104.73
MR	106.569
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.18945
PM7_Total_Energy_ev	-5063.45725
PM7_Electronic_Energy_ev	-35242.05377
PM7_Dipole_Debye	2.0159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.484
PM7_COSMO_Area_square_ang	423.71
PM7_COSMO_Volue_cubic_ang	464.81
PM7_Electron_Affinity_ev	1.484
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.446
PM7_Global_Hardness_ev	3.723
PM7_Global_Softness_ev	0.2686005909213
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-0.93075
PM7_Electrophilicity_ev	3.641263631479989
OPENEYE_Name	4-[3-chloro-4-[(2,4-dichlorobenzoyl)carbamoylamino]phenoxy]butanoic acid
SMILES	c1cc(cc(c1C(=O)NC(=O)Nc2ccc(cc2Cl)OCCCC(=O)O)Cl)Cl
Canonical_SMILES	O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O
InChI	1/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)/f/h22-24H
InChI_3D	1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
AuxInfo	1/1/N:17,16,4,3,1,2,18,6,5,10,9,7,12,11,8,14,13,15,26,28,27,19,20,22,24,21,23,25/E:(24,25)/F:17,16,4,3,1,2,18,6,5,10,9,7,12,11,8,14,13,15,26,28,27,19,20,24,22,21,23,25/rA:43nCCCCCCCCCCCCCCCCCCNNOOOOOClClClHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2;s3d5;s4d6;s5d8;s6d7;s7;;;s14;s16;s17;s8s15;s13s15;d13;d14;d15;s14;s9s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:-.8675,.4975,0;-5.1991,2.9951,0;-6.0666,3.4926,0;;-6.9341,1.9899,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1991,1.9899,0;-6.9341,2.9951,0;.8675,.4975,0;-6.0666,1.4822,0;0,2.0104,0;-1.735,2.0001,0;-11.2664,1.5014,0;-3.467,1.995,0;-10.3996,2.0002,0;-9.5329,2.4989,0;-8.6661,2.9976,0;-4.3316,1.4925,0;-2.5995,1.4976,0;-1.7379,3.0001,0;-12.1317,2.0027,0;-3.47,2.995,0;-11.2678,.5014,0;-7.7994,3.4964,0;1.7328,-.0038,0;-6.0666,.4822,0;0,3.0104,0;-1.3001,.2469,0;-4.7664,3.2458,0;-6.0666,3.9926,0;0,-.5,0;-7.3678,1.7412,0;1.3012,1.7514,0;-10.649,2.4335,0;-10.1503,1.5668,0;-9.7823,2.9323,0;-9.2835,2.0655,0;-8.9155,3.431,0;-8.4168,2.5643,0;-4.3301,.9925,0;-2.5981,.9976,0;-11.7012,.252,0;
Duplicates	DB04643
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04643.sdf