CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08027_p0 (7550)

Formula C₁₈H₂₄ClN₃O₂S

MW 381.92

InChIKey WEYNBWVKOYCCQT-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.8218

PSA 82.81

MR 105.355

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.32933

PM7_Total_Energy_ev -4127.49396

PM7_Electronic_Energy_ev -33669.34749

PM7_Dipole_Debye 2.83753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.613

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 380.59

PM7_COSMO_Volue_cubic_ang 458.82

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 8.613

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 2.3328661417322833

OPENEYE_Name 1-(3-chloro-4-methyl-phenyl)-3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]urea

SMILES c1cc(cc(c1C)Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C

Canonical_SMILES CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C

InChI 1/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)/f/h20-21H

InChI_3D 1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)

AuxInfo 1/1/N:12,13,14,1,2,3,4,17,18,5,15,16,6,7,9,10,8,11,25,20,19,21,22,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;;s6;;;s9;s10;;s17;s7s11;s11s17;s13s14s15;d11;s9s10;s16s18;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:6.9046,6.4037,0;6.6995,5.4249,0;;1.0015,0,0;8.3968,5.0643,0;7.8606,6.7143,0;7.4408,4.7536,0;8.6115,6.0462,0;-.3065,.9518,0;1.3133,.9518,0;6.28,3.4681,0;8.0655,7.6931,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.2315,3.7758,0;6.0707,2.4902,0;-2.2089,1.5691,0;5.5378,4.1382,0;.5008,1.5426,0;3.2163,1.5672,0;9.5626,6.3553,0;6.5325,6.7377,0;6.224,5.2703,0;-.2944,-.4041,0;1.2949,-.4049,0;8.7674,4.7286,0;7.5762,7.7956,0;8.5549,7.5906,0;8.168,8.1825,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.6026,3.4407,0;6.4418,2.1551,0;

Duplicates DB08027_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.sdf

Formula	C₁₈H₂₄ClN₃O₂S
MW	381.92
InChIKey	WEYNBWVKOYCCQT-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.8218
PSA	82.81
MR	105.355
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.32933
PM7_Total_Energy_ev	-4127.49396
PM7_Electronic_Energy_ev	-33669.34749
PM7_Dipole_Debye	2.83753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.613
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	380.59
PM7_COSMO_Volue_cubic_ang	458.82
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	8.613
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	2.3328661417322833
OPENEYE_Name	1-(3-chloro-4-methyl-phenyl)-3-[2-[[5-[(dimethylamino)methyl]-2-furyl]methylsulfanyl]ethyl]urea
SMILES	c1cc(cc(c1C)Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C
Canonical_SMILES	CN(Cc1ccc(o1)CSCCNC(=O)Nc1ccc(c(c1)Cl)C)C
InChI	1/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)/f/h20-21H
InChI_3D	1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
AuxInfo	1/1/N:12,13,14,1,2,3,4,17,18,5,15,16,6,7,9,10,8,11,25,20,19,21,22,23,24/E:(2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1;s2d5;s5d6;d3;d4;;s6;;;s9;s10;;s17;s7s11;s11s17;s13s14s15;d11;s9s10;s16s18;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:6.9046,6.4037,0;6.6995,5.4249,0;;1.0015,0,0;8.3968,5.0643,0;7.8606,6.7143,0;7.4408,4.7536,0;8.6115,6.0462,0;-.3065,.9518,0;1.3133,.9518,0;6.28,3.4681,0;8.0655,7.6931,0;-2.9517,.8996,0;-2.4172,2.5471,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;4.1678,1.8749,0;7.2315,3.7758,0;6.0707,2.4902,0;-2.2089,1.5691,0;5.5378,4.1382,0;.5008,1.5426,0;3.2163,1.5672,0;9.5626,6.3553,0;6.5325,6.7377,0;6.224,5.2703,0;-.2944,-.4041,0;1.2949,-.4049,0;8.7674,4.7286,0;7.5762,7.7956,0;8.5549,7.5906,0;8.168,8.1825,0;-2.617,.5282,0;-3.2865,1.271,0;-3.3232,.5649,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.5213,3.0361,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;4.9654,2.6583,0;5.2731,1.7068,0;4.3216,1.3991,0;4.0139,2.3506,0;7.6026,3.4407,0;6.4418,2.1551,0;
Duplicates	DB08027_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08027_p0.sdf