CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14030_p0 (11770)

Formula C₁₉H₂₇N₃O₂S

MW 361.5

InChIKey MEDBIJOVZJEMBI-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.6386

PSA 92.84

MR 103.339

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.36616

PM7_Total_Energy_ev -4024.2623

PM7_Electronic_Energy_ev -33413.89315

PM7_Dipole_Debye 4.05158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 384.8

PM7_COSMO_Volue_cubic_ang 474.16

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 8.383

PM7_Global_Hardness_ev 4.1915

PM7_Global_Softness_ev 0.23857807467493738

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.047875

PM7_Electrophilicity_ev 2.3957822080400812

OPENEYE_Name 1-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(1~{S})-1-methyl-2-(3-thienyl)ethyl]urea

SMILES c1cc(ccc1CC(CNC(=O)NC(C)Cc2ccsc2)N(C)C)O

Canonical_SMILES C[C@@H](Cc1cscc1)NC(=O)NC[C@@H](N(C)C)Cc1ccc(cc1)O

InChI 1/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/f/h20-21H

InChI_3D 1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,16,15,17,7,18,8,9,19,10,11,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;;;s8;s9;;s12s16;s15s17;s11s17;s11s18;s13s14s19;d11;s10;s6s7;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s24;/rC:-1.5288,-6.8979,0;-1.7081,-5.1722,0;-2.5287,-7.0018,0;-2.7079,-5.2761,0;;-.3065,.9518,0;1.3133,.9518,0;-1.1236,-5.9837,0;1.0015,0,0;-3.1233,-6.1914,0;1.4687,-3.2009,0;2.7619,-2.4292,0;1.882,-7.1795,0;.1593,-7.3585,0;-.129,-5.8803,0;1.5883,-.8097,0;.7623,-4.7824,0;2.1751,-1.6195,0;.8657,-5.777,0;.659,-3.7877,0;1.3654,-2.2063,0;.969,-6.7717,0;2.3818,-3.6087,0;-4.1179,-6.2947,0;.5008,1.5426,0;-1.2349,-7.3024,0;-1.5035,-4.716,0;-2.7312,-7.4589,0;-3.0001,-4.8704,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;2.086,-6.723,0;1.6781,-7.636,0;2.3386,-7.3834,0;.4527,-7.7633,0;-.1342,-6.9536,0;-.2456,-7.6519,0;-.1807,-5.383,0;-.0773,-6.3777,0;1.9932,-.5163,0;1.1834,-1.1031,0;.265,-4.834,0;1.2596,-4.7307,0;2.58,-1.326,0;1.363,-5.7253,0;.2025,-3.5838,0;.9089,-2.0023,0;-4.3219,-6.7513,0;

Duplicates DB14030_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.sdf

Formula	C₁₉H₂₇N₃O₂S
MW	361.5
InChIKey	MEDBIJOVZJEMBI-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.6386
PSA	92.84
MR	103.339
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.36616
PM7_Total_Energy_ev	-4024.2623
PM7_Electronic_Energy_ev	-33413.89315
PM7_Dipole_Debye	4.05158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	384.8
PM7_COSMO_Volue_cubic_ang	474.16
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	8.383
PM7_Global_Hardness_ev	4.1915
PM7_Global_Softness_ev	0.23857807467493738
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.047875
PM7_Electrophilicity_ev	2.3957822080400812
OPENEYE_Name	1-[(2~{S})-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[(1~{S})-1-methyl-2-(3-thienyl)ethyl]urea
SMILES	c1cc(ccc1CC(CNC(=O)NC(C)Cc2ccsc2)N(C)C)O
Canonical_SMILES	C[C@@H](Cc1cscc1)NC(=O)NC[C@@H](N(C)C)Cc1ccc(cc1)O
InChI	1/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/f/h20-21H
InChI_3D	1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,16,15,17,7,18,8,9,19,10,11,20,21,22,24,23,25/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7;s3d4;;;;;s8;s9;;s12s16;s15s17;s11s17;s11s18;s13s14s19;d11;s10;s6s7;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s24;/rC:-1.5288,-6.8979,0;-1.7081,-5.1722,0;-2.5287,-7.0018,0;-2.7079,-5.2761,0;;-.3065,.9518,0;1.3133,.9518,0;-1.1236,-5.9837,0;1.0015,0,0;-3.1233,-6.1914,0;1.4687,-3.2009,0;2.7619,-2.4292,0;1.882,-7.1795,0;.1593,-7.3585,0;-.129,-5.8803,0;1.5883,-.8097,0;.7623,-4.7824,0;2.1751,-1.6195,0;.8657,-5.777,0;.659,-3.7877,0;1.3654,-2.2063,0;.969,-6.7717,0;2.3818,-3.6087,0;-4.1179,-6.2947,0;.5008,1.5426,0;-1.2349,-7.3024,0;-1.5035,-4.716,0;-2.7312,-7.4589,0;-3.0001,-4.8704,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;2.086,-6.723,0;1.6781,-7.636,0;2.3386,-7.3834,0;.4527,-7.7633,0;-.1342,-6.9536,0;-.2456,-7.6519,0;-.1807,-5.383,0;-.0773,-6.3777,0;1.9932,-.5163,0;1.1834,-1.1031,0;.265,-4.834,0;1.2596,-4.7307,0;2.58,-1.326,0;1.363,-5.7253,0;.2025,-3.5838,0;.9089,-2.0023,0;-4.3219,-6.7513,0;
Duplicates	DB14030_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p0.sdf