CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08429_p0 (8030)

Formula C₂₃H₂₈ClN₃O₄S

MW 478.01

InChIKey QRGBOABBMKYMLG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 4.5343

PSA 117.95

MR 128.09

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.09327

PM7_Total_Energy_ev -5387.20174

PM7_Electronic_Energy_ev -51225.74713

PM7_Dipole_Debye 5.28477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -0.45

PM7_COSMO_Area_square_ang 424.12

PM7_COSMO_Volue_cubic_ang 563.85

PM7_Electron_Affinity_ev 0.45

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.76

PM7_Global_Hardness_ev 4.38

PM7_Global_Softness_ev 0.228310502283105

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.095

PM7_Electrophilicity_ev 2.6631164383561643

OPENEYE_Name ~{N}-[[(2~{S})-1-[(3~{R})-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonyl-benzamide

SMILES c1cc(cc(c1)S(=O)(=O)C)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N

Canonical_SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(c1)S(=O)(=O)C)Cc1cccc(c1)Cl

InChI 1/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1

AuxInfo 1/1/N:19,2,1,15,4,3,6,16,5,17,8,20,7,21,22,10,9,12,23,18,11,14,13,32,25,26,24,28,27,29,30,31/E:(30,31)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;;;s15;s15;s16;;s10;s14;s18;s20s21;s14s17s18;s23;s13s22;d13;d14;;;s11s19d29d30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:3.8154,5.2822,0;-3.8366,6.7898,0;3.3182,4.4145,0;-2.972,6.2873,0;4.8206,5.2826,0;-4.7071,6.2871,0;4.8213,3.5476,0;-3.8395,4.7846,0;3.8161,3.5472,0;-2.969,5.2873,0;5.3286,4.4153,0;-4.713,5.282,0;3.3151,2.6817,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.3286,4.4161,0;-2.1022,4.7886,0;-.3687,3.7913,0;1.8142,1.8173,0;-1.2355,4.2899,0;.5008,1.5426,0;-1.7341,3.4232,0;2.3151,2.6828,0;3.8142,1.8152,0;1.3634,3.7939,0;6.3282,5.4157,0;6.329,3.4157,0;6.3286,4.4157,0;-5.579,4.7819,0;3.5646,5.7148,0;-3.836,7.2898,0;2.8182,4.4143,0;-2.539,6.5374,0;5.0691,5.7164,0;-5.1394,6.5384,0;5.0702,3.114,0;-3.838,4.2846,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.3284,4.9161,0;7.3288,3.9161,0;7.8286,4.4163,0;-2.3516,4.3552,0;-1.8529,5.222,0;-.618,3.3579,0;-.1193,4.2247,0;2.247,1.5668,0;1.3815,2.0678,0;-.9861,4.7233,0;-2.2341,3.4224,0;-1.4835,2.9905,0;2.0656,3.1161,0;

Duplicates DB08429_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.sdf

Formula	C₂₃H₂₈ClN₃O₄S
MW	478.01
InChIKey	QRGBOABBMKYMLG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	4.5343
PSA	117.95
MR	128.09
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.09327
PM7_Total_Energy_ev	-5387.20174
PM7_Electronic_Energy_ev	-51225.74713
PM7_Dipole_Debye	5.28477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-0.45
PM7_COSMO_Area_square_ang	424.12
PM7_COSMO_Volue_cubic_ang	563.85
PM7_Electron_Affinity_ev	0.45
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.76
PM7_Global_Hardness_ev	4.38
PM7_Global_Softness_ev	0.228310502283105
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.095
PM7_Electrophilicity_ev	2.6631164383561643
OPENEYE_Name	~{N}-[[(2~{S})-1-[(3~{R})-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonyl-benzamide
SMILES	c1cc(cc(c1)S(=O)(=O)C)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N
Canonical_SMILES	N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1cccc(c1)S(=O)(=O)C)Cc1cccc(c1)Cl
InChI	1/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
AuxInfo	1/1/N:19,2,1,15,4,3,6,16,5,17,8,20,7,21,22,10,9,12,23,18,11,14,13,32,25,26,24,28,27,29,30,31/E:(30,31)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;;;s15;s15;s16;;s10;s14;s18;s20s21;s14s17s18;s23;s13s22;d13;d14;;;s11s19d29d30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s26;/rC:3.8154,5.2822,0;-3.8366,6.7898,0;3.3182,4.4145,0;-2.972,6.2873,0;4.8206,5.2826,0;-4.7071,6.2871,0;4.8213,3.5476,0;-3.8395,4.7846,0;3.8161,3.5472,0;-2.969,5.2873,0;5.3286,4.4153,0;-4.713,5.282,0;3.3151,2.6817,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.3286,4.4161,0;-2.1022,4.7886,0;-.3687,3.7913,0;1.8142,1.8173,0;-1.2355,4.2899,0;.5008,1.5426,0;-1.7341,3.4232,0;2.3151,2.6828,0;3.8142,1.8152,0;1.3634,3.7939,0;6.3282,5.4157,0;6.329,3.4157,0;6.3286,4.4157,0;-5.579,4.7819,0;3.5646,5.7148,0;-3.836,7.2898,0;2.8182,4.4143,0;-2.539,6.5374,0;5.0691,5.7164,0;-5.1394,6.5384,0;5.0702,3.114,0;-3.838,4.2846,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.3284,4.9161,0;7.3288,3.9161,0;7.8286,4.4163,0;-2.3516,4.3552,0;-1.8529,5.222,0;-.618,3.3579,0;-.1193,4.2247,0;2.247,1.5668,0;1.3815,2.0678,0;-.9861,4.7233,0;-2.2341,3.4224,0;-1.4835,2.9905,0;2.0656,3.1161,0;
Duplicates	DB08429_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08429_p0.sdf