CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06919_p7 (6247)

Formula C₂₁H₂₅ClN₃O₂

MW 386.9

InChIKey CJHLRGCXPGIPCB-IFLAVBRKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.1292

PSA 77.05

MR 111.225

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.13307

PM7_Total_Energy_ev -4327.09048

PM7_Electronic_Energy_ev -36838.51816

PM7_Dipole_Debye 4.00786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.969

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 470.99

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 11.969

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -7.7435

PM7_Electronigativity_ev 7.7435

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 7.095230416518755

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl)[NH3+]

Canonical_SMILES Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+]

InChI 1/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/p+1/fC21H25ClN3O2/h23-24H/q+1

InChI_3D 1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/p+1/t18-,19+/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,5,6,7,8,16,17,9,19,20,10,11,12,21,18,13,14,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s10;s11;s14s19;s14s17s18;s21;s13s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;3.808,-1.6519,0;.1299,6.3975,0;1.6338,5.5323,0;3.3127,-.7831,0;4.8132,-1.6544,0;4.8176,.0806,0;.6287,5.5249,0;3.8124,.0831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.2899,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3231,-.7907,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;3.5563,-2.0839,0;-.3701,6.3982,0;1.8857,5.1004,0;2.8127,-.7819,0;5.0608,-2.0888,0;5.0674,.5137,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3034,4.9074,0;.5634,4.4087,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;

Duplicates DB06919_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.sdf

Formula	C₂₁H₂₅ClN₃O₂
MW	386.9
InChIKey	CJHLRGCXPGIPCB-IFLAVBRKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.1292
PSA	77.05
MR	111.225
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.13307
PM7_Total_Energy_ev	-4327.09048
PM7_Electronic_Energy_ev	-36838.51816
PM7_Dipole_Debye	4.00786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.969
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	470.99
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	11.969
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-7.7435
PM7_Electronigativity_ev	7.7435
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	7.095230416518755
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-[(3-chlorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)Cl)[NH3+]
Canonical_SMILES	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+]
InChI	1/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/p+1/fC21H25ClN3O2/h23-24H/q+1
InChI_3D	1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/p+1/t18-,19+/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,5,6,7,8,16,17,9,19,20,10,11,12,21,18,13,14,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s10;s11;s14s19;s14s17s18;s21;s13s20;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;s23;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;3.808,-1.6519,0;.1299,6.3975,0;1.6338,5.5323,0;3.3127,-.7831,0;4.8132,-1.6544,0;4.8176,.0806,0;.6287,5.5249,0;3.8124,.0831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;-1.2355,4.2899,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3231,-.7907,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;3.5563,-2.0839,0;-.3701,6.3982,0;1.8857,5.1004,0;2.8127,-.7819,0;5.0608,-2.0888,0;5.0674,.5137,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.3034,4.9074,0;.5634,4.4087,0;3.7466,1.1992,0;2.88,.7001,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;
Duplicates	DB06919_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06919_p7.sdf