CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14014_s0_p0_t1 (11761)

Formula C₂₃H₃₂ClN₄O₃S

MW 480.04

InChIKey PPUYOYQTTWJTIU-XNEQXQKENA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 4.9685

PSA 110.84

MR 137.529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.47551

PM7_Total_Energy_ev -5321.76511

PM7_Electronic_Energy_ev -49831.72377

PM7_Dipole_Debye 15.68855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.539

PM7_LUMO_Energy_ev -5.129

PM7_COSMO_Area_square_ang 455.09

PM7_COSMO_Volue_cubic_ang 589.97

PM7_Electron_Affinity_ev 5.129

PM7_Ionization_Energy_ev 11.539

PM7_Energy_Gap_ev 6.41

PM7_Global_Hardness_ev 3.205

PM7_Global_Softness_ev 0.31201248049922

PM7_Chemical_Potential_ev -8.334

PM7_Electronigativity_ev 8.334

PM7_Back_Donation_Energy_ev -0.80125

PM7_Electrophilicity_ev 10.83550015600624

OPENEYE_Name (~{R})-(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]-[[(3~{R})-1-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]ammonium

SMILES c1cc(ccc1C[NH+](Cc2ccc(s2)N(=O)=O)CC3CCN(C3)C(=O)NCCCCC)Cl

Canonical_SMILES CCCCCNC(=O)N1CC[C@H](C1)C[N@@H+](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)/p+1/fC23H32ClN4O3S/h25-26H/q+1

InChI_3D 1S/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)/p+1/t19-/m0/s1

AuxInfo 1/1/N:16,20,21,22,1,2,3,4,5,6,12,23,13,17,19,14,18,7,15,8,9,10,11,32,25,27,24,26,28,29,30,31/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s20;s21;s22;s11s13s14;s11s23;s10;s17s18s19;d11;d26;d26;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;s27;/rC:4.0155,-3.1999,0;2.319,-2.8364,0;3.805,-4.1828,0;2.1085,-3.8193,0;6.0486,-1.9104,0;7.0448,-1.8077,0;3.2715,-2.5317,0;2.8504,-4.4975,0;5.6461,-.9951,0;7.2574,-.829,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.6264,7.0428,0;3.481,-1.5539,0;4.6683,-.7856,0;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;8.1723,-.4254,0;3.6905,-.5761,0;1.3645,3.0439,0;8.2802,.5688,0;8.9793,-1.0159,0;6.3886,-.3246,0;2.6409,-5.4753,0;4.4911,-3.0455,0;1.9485,-2.5007,0;4.177,-4.5169,0;1.6322,-3.9717,0;5.7971,-2.3426,0;7.3782,-2.1804,0;.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;2.9921,-1.4492,0;3.9699,-1.6586,0;4.5636,-1.2745,0;4.773,-.2967,0;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;3.7952,-.0872,0;

Duplicates DB14014_s0_p0_t1;DB14014_s0_p7_t0;DB14014_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.sdf

Formula	C₂₃H₃₂ClN₄O₃S
MW	480.04
InChIKey	PPUYOYQTTWJTIU-XNEQXQKENA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	4.9685
PSA	110.84
MR	137.529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.47551
PM7_Total_Energy_ev	-5321.76511
PM7_Electronic_Energy_ev	-49831.72377
PM7_Dipole_Debye	15.68855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.539
PM7_LUMO_Energy_ev	-5.129
PM7_COSMO_Area_square_ang	455.09
PM7_COSMO_Volue_cubic_ang	589.97
PM7_Electron_Affinity_ev	5.129
PM7_Ionization_Energy_ev	11.539
PM7_Energy_Gap_ev	6.41
PM7_Global_Hardness_ev	3.205
PM7_Global_Softness_ev	0.31201248049922
PM7_Chemical_Potential_ev	-8.334
PM7_Electronigativity_ev	8.334
PM7_Back_Donation_Energy_ev	-0.80125
PM7_Electrophilicity_ev	10.83550015600624
OPENEYE_Name	(~{R})-(4-chlorophenyl)methyl-[(5-nitro-2-thienyl)methyl]-[[(3~{R})-1-(pentylcarbamoyl)pyrrolidin-3-yl]methyl]ammonium
SMILES	c1cc(ccc1C[NH+](Cc2ccc(s2)N(=O)=O)CC3CCN(C3)C(=O)NCCCCC)Cl
Canonical_SMILES	CCCCCNC(=O)N1CC[C@H](C1)C[N@@H+](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)/p+1/fC23H32ClN4O3S/h25-26H/q+1
InChI_3D	1S/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)/p+1/t19-/m0/s1
AuxInfo	1/1/N:16,20,21,22,1,2,3,4,5,6,12,23,13,17,19,14,18,7,15,8,9,10,11,32,25,27,24,26,28,29,30,31/E:(5,6)(7,8)(30,31)/F:m/E:m/CRV:28.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s12;;s12s14;;s7;s9;s15;s16;s20;s21;s22;s11s13s14;s11s23;s10;s17s18s19;d11;d26;d26;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;s27;/rC:4.0155,-3.1999,0;2.319,-2.8364,0;3.805,-4.1828,0;2.1085,-3.8193,0;6.0486,-1.9104,0;7.0448,-1.8077,0;3.2715,-2.5317,0;2.8504,-4.4975,0;5.6461,-.9951,0;7.2574,-.829,0;.4993,2.5426,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.6264,7.0428,0;3.481,-1.5539,0;4.6683,-.7856,0;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;8.1723,-.4254,0;3.6905,-.5761,0;1.3645,3.0439,0;8.2802,.5688,0;8.9793,-1.0159,0;6.3886,-.3246,0;2.6409,-5.4753,0;4.4911,-3.0455,0;1.9485,-2.5007,0;4.177,-4.5169,0;1.6322,-3.9717,0;5.7971,-2.3426,0;7.3782,-2.1804,0;.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;2.9921,-1.4492,0;3.9699,-1.6586,0;4.5636,-1.2745,0;4.773,-.2967,0;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;3.7952,-.0872,0;
Duplicates	DB14014_s0_p0_t1;DB14014_s0_p7_t0;DB14014_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14014_s0_p0_t1.sdf