CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08187_p0 (7755)

Formula C₂₂H₃₄N₄O₂

MW 386.54

InChIKey MDSVGJAUFNXYRR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 2.8618

PSA 87.46

MR 114.807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.70731

PM7_Total_Energy_ev -4497.72844

PM7_Electronic_Energy_ev -41065.3735

PM7_Dipole_Debye 5.56986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.093

PM7_COSMO_Area_square_ang 416.65

PM7_COSMO_Volue_cubic_ang 507

PM7_Electron_Affinity_ev -0.093

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -4.5545

PM7_Electronigativity_ev 4.5545

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 2.2316805002689617

OPENEYE_Name (2~{S})-~{N}-[(4-aminocyclohexyl)methyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N)NC

Canonical_SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@H](CC1)N)Cc1ccccc1

InChI 1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1

AuxInfo 1/1/N:19,1,2,3,9,4,5,10,11,12,13,14,15,20,21,6,17,18,22,16,7,8,24,26,25,23,27,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;s11;s12;s9;s7s10;s11s12;s13s14;;s6;s17;s8s20;s8s15s16;s18;s7s21;s19s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;4.3555,-1.5525,0;4.9522,.0767,0;5.2994,-1.8982,0;5.8961,-.269,0;-.3065,.9518,0;1.3133,.9518,0;4.1867,-.5668,0;6.0744,-1.2582,0;-2.1007,3.7886,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;6.9434,-2.7773,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.8555,-1.5505,0;4.2672,-2.0446,0;5.2027,.5094,0;4.5692,.3981,0;5.0476,-2.3302,0;5.6805,-2.2219,0;6.3961,-.2681,0;5.9829,.2234,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.7163,-.7364,0;6.5443,-1.0873,0;-2.3514,4.2213,0;-1.8501,3.356,0;-2.5333,3.538,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;6.6916,-3.2093,0;7.4434,-2.7793,0;3.0647,2.249,0;-1.2362,4.7899,0;

Duplicates DB08187_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.sdf

Formula	C₂₂H₃₄N₄O₂
MW	386.54
InChIKey	MDSVGJAUFNXYRR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	2.8618
PSA	87.46
MR	114.807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.70731
PM7_Total_Energy_ev	-4497.72844
PM7_Electronic_Energy_ev	-41065.3735
PM7_Dipole_Debye	5.56986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.093
PM7_COSMO_Area_square_ang	416.65
PM7_COSMO_Volue_cubic_ang	507
PM7_Electron_Affinity_ev	-0.093
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-4.5545
PM7_Electronigativity_ev	4.5545
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	2.2316805002689617
OPENEYE_Name	(2~{S})-~{N}-[(4-aminocyclohexyl)methyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCC(CC3)N)NC
Canonical_SMILES	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC[C@H](CC1)N)Cc1ccccc1
InChI	1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
AuxInfo	1/1/N:19,1,2,3,9,4,5,10,11,12,13,14,15,20,21,6,17,18,22,16,7,8,24,26,25,23,27,28/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;;s11;s12;s9;s7s10;s11s12;s13s14;;s6;s17;s8s20;s8s15s16;s18;s7s21;s19s22;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s26;/rC:1.6312,7.2674,0;.6312,7.2688,0;2.1351,6.4036,0;.1299,6.3975,0;1.6338,5.5323,0;.6287,5.5249,0;1.8142,1.8173,0;.4981,3.2926,0;;1.0015,0,0;4.3555,-1.5525,0;4.9522,.0767,0;5.2994,-1.8982,0;5.8961,-.269,0;-.3065,.9518,0;1.3133,.9518,0;4.1867,-.5668,0;6.0744,-1.2582,0;-2.1007,3.7886,0;.13,4.6581,0;3.3133,.9497,0;-.3687,3.7913,0;.5008,1.5426,0;6.9434,-2.7773,0;2.8142,1.8162,0;-1.2355,4.2899,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8806,7.7008,0;.3812,7.7018,0;2.6351,6.4051,0;-.3701,6.3982,0;1.8857,5.1004,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.8555,-1.5505,0;4.2672,-2.0446,0;5.2027,.5094,0;4.5692,.3981,0;5.0476,-2.3302,0;5.6805,-2.2219,0;6.3961,-.2681,0;5.9829,.2234,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.7163,-.7364,0;6.5443,-1.0873,0;-2.3514,4.2213,0;-1.8501,3.356,0;-2.5333,3.538,0;-.3034,4.9074,0;.5634,4.4087,0;2.88,.7001,0;3.7466,1.1992,0;-.618,3.3579,0;6.6916,-3.2093,0;7.4434,-2.7793,0;3.0647,2.249,0;-1.2362,4.7899,0;
Duplicates	DB08187_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08187_p0.sdf