CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14014_s0_p0_t0 (11760)

Formula C₂₃H₃₁ClN₄O₃S

MW 479.04

InChIKey PPUYOYQTTWJTIU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 6.277

PSA 113.48

MR 134.691

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.27214

PM7_Total_Energy_ev -5315.08308

PM7_Electronic_Energy_ev -49184.30828

PM7_Dipole_Debye 9.03835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -1.725

PM7_COSMO_Area_square_ang 468.76

PM7_COSMO_Volue_cubic_ang 593.85

PM7_Electron_Affinity_ev 1.725

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.9319341774801173

OPENEYE_Name (3~{S})-3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]-~{N}-pentyl-pyrrolidine-1-carboxamide

SMILES c1cc(ccc1CN(Cc2ccc(s2)[N+](=O)[O-])CC3CCN(C3)C(=O)NCCCCC)Cl

Canonical_SMILES CCCCCNC(=O)N1CC[C@H](C1)CN(Cc1ccc(s1)[N](=O)O)Cc1ccc(cc1)Cl

InChI 1/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)/f/h25H

InChI_3D 1S/C23H32ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)(H,30,31)/t19-/m0/s1

AuxInfo 1/1/N:16,20,21,22,1,2,3,4,5,6,12,23,13,17,19,14,18,7,15,8,9,10,11,32,25,26,24,27,29,28,30,31/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s20;s21;s22;s11s13s14;s11s23;s17s18s19;s10;s27;d11;d27;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:4.7209,1.8587,0;6.0084,.6957,0;5.3947,2.6047,0;6.6822,1.4416,0;3.714,-3.2854,0;4.301,-4.0968,0;5.0311,.908,0;6.3788,2.3999,0;4.3055,-2.4792,0;5.2549,-3.7916,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.6264,7.0428,0;4.3608,.166,0;3.998,-1.5276,0;2.7127,-.3666,0;-.3736,7.0413,0;-.3721,6.0413,0;-.3706,5.0413,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;3.6905,-.5761,0;6.0619,-4.3821,0;6.9768,-3.9785,0;1.3645,3.0439,0;5.954,-5.3763,0;5.2573,-2.787,0;7.0491,3.142,0;4.2318,1.9628,0;6.1614,.2197,0;5.2395,3.08,0;7.1708,1.3355,0;3.214,-3.2837,0;4.1449,-4.5719,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;4.7318,-.1692,0;3.9898,.5011,0;3.5222,-1.6814,0;4.4737,-1.3739,0;2.8174,.1223,0;2.6079,-.8555,0;-.8736,7.0405,0;-.3744,7.5413,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;

Duplicates DB14014_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.sdf

Formula	C₂₃H₃₁ClN₄O₃S
MW	479.04
InChIKey	PPUYOYQTTWJTIU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	6.277
PSA	113.48
MR	134.691
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.27214
PM7_Total_Energy_ev	-5315.08308
PM7_Electronic_Energy_ev	-49184.30828
PM7_Dipole_Debye	9.03835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-1.725
PM7_COSMO_Area_square_ang	468.76
PM7_COSMO_Volue_cubic_ang	593.85
PM7_Electron_Affinity_ev	1.725
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.9319341774801173
OPENEYE_Name	(3~{S})-3-[[(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]amino]methyl]-~{N}-pentyl-pyrrolidine-1-carboxamide
SMILES	c1cc(ccc1CN(Cc2ccc(s2)[N+](=O)[O-])CC3CCN(C3)C(=O)NCCCCC)Cl
Canonical_SMILES	CCCCCNC(=O)N1CC[C@H](C1)CN(Cc1ccc(s1)[N](=O)O)Cc1ccc(cc1)Cl
InChI	1/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)/f/h25H
InChI_3D	1S/C23H32ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)(H,30,31)/t19-/m0/s1
AuxInfo	1/1/N:16,20,21,22,1,2,3,4,5,6,12,23,13,17,19,14,18,7,15,8,9,10,11,32,25,26,24,27,29,28,30,31/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:28.5/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s20;s21;s22;s11s13s14;s11s23;s17s18s19;s10;s27;d11;d27;s9s10;s8;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:4.7209,1.8587,0;6.0084,.6957,0;5.3947,2.6047,0;6.6822,1.4416,0;3.714,-3.2854,0;4.301,-4.0968,0;5.0311,.908,0;6.3788,2.3999,0;4.3055,-2.4792,0;5.2549,-3.7916,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.6264,7.0428,0;4.3608,.166,0;3.998,-1.5276,0;2.7127,-.3666,0;-.3736,7.0413,0;-.3721,6.0413,0;-.3706,5.0413,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;3.6905,-.5761,0;6.0619,-4.3821,0;6.9768,-3.9785,0;1.3645,3.0439,0;5.954,-5.3763,0;5.2573,-2.787,0;7.0491,3.142,0;4.2318,1.9628,0;6.1614,.2197,0;5.2395,3.08,0;7.1708,1.3355,0;3.214,-3.2837,0;4.1449,-4.5719,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;4.7318,-.1692,0;3.9898,.5011,0;3.5222,-1.6814,0;4.4737,-1.3739,0;2.8174,.1223,0;2.6079,-.8555,0;-.8736,7.0405,0;-.3744,7.5413,0;.1279,6.042,0;-.8721,6.0405,0;.1294,5.042,0;-.8706,5.0405,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;
Duplicates	DB14014_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t0.sdf