CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07133_p7 (6508)

Formula C₂₂H₂₈N₃O₂

MW 366.48

InChIKey CHKWABXWPATIIG-WYNJFCOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

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 2.46

logP 1.7842

PSA 77.05

MR 111.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.50903

PM7_Total_Energy_ev -4223.74863

PM7_Electronic_Energy_ev -36008.5838

PM7_Dipole_Debye 6.44046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.629

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 399.16

PM7_COSMO_Volue_cubic_ang 464.64

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.629

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -7.539

PM7_Electronigativity_ev 7.539

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 6.948229951100244

OPENEYE_Name [(1~{R})-1-benzyl-2-[(2~{S})-2-(m-tolylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethyl]ammonium

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

Canonical_SMILES Cc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+]

InChI 1/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/p+1/fC22H28N3O2/h23-24H/q+1

InChI_3D 1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/p+1/t19-,20+/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,15,7,5,6,8,16,17,9,20,21,11,10,12,22,18,13,14,24,25,23,26,27/E:(3,4)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s11;s10;s12;s14s20;s14s17s18;s22;s13s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s24;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;5.3192,-.7949,0;.1299,6.3975,0;1.6338,5.5323,0;4.8157,-1.659,0;4.8175,.0761,0;3.314,-.7898,0;.6287,5.5249,0;3.8157,-1.6609,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.316,-2.5271,0;.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;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;5.8192,-.7962,0;-.3701,6.3982,0;1.8857,5.1004,0;5.0653,-2.0923,0;5.0692,.5081,0;2.814,-.7907,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.8829,-2.2772,0;3.7491,-2.7769,0;3.0662,-2.9602,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;

Duplicates DB07133_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.sdf

Formula	C₂₂H₂₈N₃O₂
MW	366.48
InChIKey	CHKWABXWPATIIG-WYNJFCOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
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	2.46
logP	1.7842
PSA	77.05
MR	111.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.50903
PM7_Total_Energy_ev	-4223.74863
PM7_Electronic_Energy_ev	-36008.5838
PM7_Dipole_Debye	6.44046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.629
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	399.16
PM7_COSMO_Volue_cubic_ang	464.64
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.629
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-7.539
PM7_Electronigativity_ev	7.539
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	6.948229951100244
OPENEYE_Name	[(1~{R})-1-benzyl-2-[(2~{S})-2-(m-tolylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccc(c3)C)[NH3+]
Canonical_SMILES	Cc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+]
InChI	1/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/p+1/fC22H28N3O2/h23-24H/q+1
InChI_3D	1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/p+1/t19-,20+/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,15,7,5,6,8,16,17,9,20,21,11,10,12,22,18,13,14,24,25,23,26,27/E:(3,4)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;;s15;s15;s13s16;s11;s10;s12;s14s20;s14s17s18;s22;s13s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s24;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;5.3192,-.7949,0;.1299,6.3975,0;1.6338,5.5323,0;4.8157,-1.659,0;4.8175,.0761,0;3.314,-.7898,0;.6287,5.5249,0;3.8157,-1.6609,0;3.8124,.0831,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.316,-2.5271,0;.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;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;5.8192,-.7962,0;-.3701,6.3982,0;1.8857,5.1004,0;5.0653,-2.0923,0;5.0692,.5081,0;2.814,-.7907,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.8829,-2.2772,0;3.7491,-2.7769,0;3.0662,-2.9602,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0647,2.249,0;-1.6688,4.5393,0;
Duplicates	DB07133_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07133_p7.sdf