CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14030_p7 (11771)

Formula C₁₉H₂₈N₃O₂S

MW 362.51

InChIKey MEDBIJOVZJEMBI-GOGZOFBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.2215

PSA 94.04

MR 104.597

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.52214

PM7_Total_Energy_ev -4031.68165

PM7_Electronic_Energy_ev -34329.80108

PM7_Dipole_Debye 2.23068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.404

PM7_LUMO_Energy_ev -3.163

PM7_COSMO_Area_square_ang 374.59

PM7_COSMO_Volue_cubic_ang 468.76

PM7_Electron_Affinity_ev 3.163

PM7_Ionization_Energy_ev 11.404

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -7.2835

PM7_Electronigativity_ev 7.2835

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 6.437249393277515

OPENEYE_Name [(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-[[(1~{S})-1-methyl-2-(3-thienyl)ethyl]carbamoylamino]ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1CC(CNC(=O)NC(C)Cc2ccsc2)[NH+](C)C)O

Canonical_SMILES C[C@@H](Cc1cscc1)NC(=O)NC[C@@H]([NH+](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)/p+1/fC19H28N3O2S/h20-22H/q+1

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)/p+1/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:53cCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:8.3444,.2572,0;6.7602,.9648,0;8.7543,1.175,0;7.1702,1.8826,0;;-.3065,.9518,0;1.3133,.9518,0;7.3494,.1568,0;1.0015,0,0;8.1693,1.9924,0;3.8979,-1.4405,0;2.7619,-2.4292,0;7.0389,-2.9902,0;5.7181,-3.4955,0;6.9416,-.7563,0;1.5883,-.8097,0;5.6207,-1.2615,0;2.1751,-1.6195,0;6.5337,-1.6694,0;4.7076,-.8537,0;2.9848,-1.0326,0;6.1259,-2.5824,0;4.0012,-2.4351,0;8.5772,2.9054,0;.5008,1.5426,0;8.6372,-.1481,0;6.263,.9124,0;9.2518,1.2252,0;6.8756,2.2866,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;7.2429,-2.5337,0;6.835,-3.4468,0;7.4955,-3.1942,0;6.1746,-3.6994,0;5.2615,-3.2915,0;5.5141,-3.952,0;6.485,-.5524,0;7.3981,-.9602,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.8246,-.805,0;5.4168,-1.718,0;1.7703,-1.9129,0;6.9903,-1.8733,0;4.656,-.3563,0;2.9332,-.5353,0;9.0745,2.9571,0;5.6694,-2.3785,0;

Duplicates DB14030_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.sdf

Formula	C₁₉H₂₈N₃O₂S
MW	362.51
InChIKey	MEDBIJOVZJEMBI-GOGZOFBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.2215
PSA	94.04
MR	104.597
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.52214
PM7_Total_Energy_ev	-4031.68165
PM7_Electronic_Energy_ev	-34329.80108
PM7_Dipole_Debye	2.23068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.404
PM7_LUMO_Energy_ev	-3.163
PM7_COSMO_Area_square_ang	374.59
PM7_COSMO_Volue_cubic_ang	468.76
PM7_Electron_Affinity_ev	3.163
PM7_Ionization_Energy_ev	11.404
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-7.2835
PM7_Electronigativity_ev	7.2835
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	6.437249393277515
OPENEYE_Name	[(1~{S})-1-[(4-hydroxyphenyl)methyl]-2-[[(1~{S})-1-methyl-2-(3-thienyl)ethyl]carbamoylamino]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1CC(CNC(=O)NC(C)Cc2ccsc2)[NH+](C)C)O
Canonical_SMILES	C[C@@H](Cc1cscc1)NC(=O)NC[C@@H]([NH+](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)/p+1/fC19H28N3O2S/h20-22H/q+1
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)/p+1/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:53cCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:8.3444,.2572,0;6.7602,.9648,0;8.7543,1.175,0;7.1702,1.8826,0;;-.3065,.9518,0;1.3133,.9518,0;7.3494,.1568,0;1.0015,0,0;8.1693,1.9924,0;3.8979,-1.4405,0;2.7619,-2.4292,0;7.0389,-2.9902,0;5.7181,-3.4955,0;6.9416,-.7563,0;1.5883,-.8097,0;5.6207,-1.2615,0;2.1751,-1.6195,0;6.5337,-1.6694,0;4.7076,-.8537,0;2.9848,-1.0326,0;6.1259,-2.5824,0;4.0012,-2.4351,0;8.5772,2.9054,0;.5008,1.5426,0;8.6372,-.1481,0;6.263,.9124,0;9.2518,1.2252,0;6.8756,2.2866,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;3.0553,-2.834,0;7.2429,-2.5337,0;6.835,-3.4468,0;7.4955,-3.1942,0;6.1746,-3.6994,0;5.2615,-3.2915,0;5.5141,-3.952,0;6.485,-.5524,0;7.3981,-.9602,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.8246,-.805,0;5.4168,-1.718,0;1.7703,-1.9129,0;6.9903,-1.8733,0;4.656,-.3563,0;2.9332,-.5353,0;9.0745,2.9571,0;5.6694,-2.3785,0;
Duplicates	DB14030_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14030_p7.sdf