CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07190_p0 (6581)

Formula C₂₁H₃₀ClN₃O₂

MW 391.94

InChIKey JGFCNVHEEMBVJG-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 4.274

PSA 75.43

MR 112.208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.89107

PM7_Total_Energy_ev -4401.84963

PM7_Electronic_Energy_ev -38356.73705

PM7_Dipole_Debye 4.02571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 407.26

PM7_COSMO_Volue_cubic_ang 479.3

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 9.386

PM7_Global_Hardness_ev 4.693

PM7_Global_Softness_ev 0.21308331557639038

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.17325

PM7_Electrophilicity_ev 2.494771041977413

OPENEYE_Name (2~{S})-1-[(2~{R})-2-amino-3-cyclohexyl-propanoyl]-~{N}-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N

Canonical_SMILES Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N

InChI 1/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/f/h24H

InChI_3D 1S/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

AuxInfo 1/1/N:9,10,11,1,12,14,15,2,3,13,16,4,20,19,18,5,6,21,17,7,8,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;s12;s10;s11;s12;s7s13;s14s15;s5;s18;s8s20;s8s16s17;s21;s7s19;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:3.808,-1.6519,0;3.3127,-.7831,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;-4.731,4.8066,0;-4.0877,4.0409,0;-4.3949,5.7485,0;;1.0015,0,0;-3.0984,4.2189,0;-3.4056,5.9265,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-1.2355,4.2899,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3231,-.7907,0;3.5563,-2.0839,0;2.8127,-.7819,0;5.0608,-2.0888,0;5.0674,.5137,0;-5.1651,5.0547,0;-5.0514,4.4228,0;-4.5203,3.7902,0;-3.9155,3.5715,0;-4.3972,6.2485,0;-4.8878,5.8327,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.0976,3.7189,0;-2.606,4.1319,0;-2.9745,6.1797,0;-3.5792,6.3954,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.433,5.5474,0;2.88,.7001,0;3.7466,1.1992,0;-1.4848,3.8566,0;-.9861,4.7233,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;

Duplicates DB07190_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.sdf

Formula	C₂₁H₃₀ClN₃O₂
MW	391.94
InChIKey	JGFCNVHEEMBVJG-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	4.274
PSA	75.43
MR	112.208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.89107
PM7_Total_Energy_ev	-4401.84963
PM7_Electronic_Energy_ev	-38356.73705
PM7_Dipole_Debye	4.02571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	407.26
PM7_COSMO_Volue_cubic_ang	479.3
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	9.386
PM7_Global_Hardness_ev	4.693
PM7_Global_Softness_ev	0.21308331557639038
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.17325
PM7_Electrophilicity_ev	2.494771041977413
OPENEYE_Name	(2~{S})-1-[(2~{R})-2-amino-3-cyclohexyl-propanoyl]-~{N}-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N
Canonical_SMILES	Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)N
InChI	1/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/f/h24H
InChI_3D	1S/C21H30ClN3O2/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/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
AuxInfo	1/1/N:9,10,11,1,12,14,15,2,3,13,16,4,20,19,18,5,6,21,17,7,8,27,23,24,22,25,26/E:(2,3)(6,7)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s9;s9;;s12;s10;s11;s12;s7s13;s14s15;s5;s18;s8s20;s8s16s17;s21;s7s19;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s23;s23;s24;/rC:3.808,-1.6519,0;3.3127,-.7831,0;4.8132,-1.6544,0;4.8176,.0806,0;3.8124,.0831,0;5.3231,-.7882,0;1.8142,1.8173,0;.4981,3.2926,0;-4.731,4.8066,0;-4.0877,4.0409,0;-4.3949,5.7485,0;;1.0015,0,0;-3.0984,4.2189,0;-3.4056,5.9265,0;-.3065,.9518,0;1.3133,.9518,0;-2.7523,5.1626,0;3.3133,.9497,0;-1.2355,4.2899,0;-.3687,3.7913,0;.5008,1.5426,0;.13,4.6581,0;2.8142,1.8162,0;1.3151,2.6838,0;1.3634,3.7939,0;6.3231,-.7907,0;3.5563,-2.0839,0;2.8127,-.7819,0;5.0608,-2.0888,0;5.0674,.5137,0;-5.1651,5.0547,0;-5.0514,4.4228,0;-4.5203,3.7902,0;-3.9155,3.5715,0;-4.3972,6.2485,0;-4.8878,5.8327,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.0976,3.7189,0;-2.606,4.1319,0;-2.9745,6.1797,0;-3.5792,6.3954,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.433,5.5474,0;2.88,.7001,0;3.7466,1.1992,0;-1.4848,3.8566,0;-.9861,4.7233,0;-.618,3.3579,0;-.1206,5.0907,0;.63,4.6588,0;3.0647,2.249,0;
Duplicates	DB07190_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07190_p0.sdf