CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188191_s0_p7 (2530147)

Formula C₂₈H₃₈N₃O₂

MW 448.63

InChIKey UENPCGGWUGKNMP-XLNLPANDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.3213

PSA 53.85

MR 137.802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.2636

PM7_Total_Energy_ev -5096.21081

PM7_Electronic_Energy_ev -50632.43726

PM7_Dipole_Debye 13.82322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.986

PM7_LUMO_Energy_ev -3.192

PM7_COSMO_Area_square_ang 483.83

PM7_COSMO_Volue_cubic_ang 584.93

PM7_Electron_Affinity_ev 3.192

PM7_Ionization_Energy_ev 10.986

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -7.089

PM7_Electronigativity_ev 7.089

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 6.447770207852194

OPENEYE_Name (3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide

SMILES c1ccc(cc1)C(CC(=O)NCC[NH+]2CCCC2)CC(=O)N(C3Cc4ccccc4C3)CC

Canonical_SMILES CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCC[NH+]1CCCC1

InChI 1/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/p+1/fC28H38N3O2/h29-30H/q+1

InChI_3D 1S/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/p+1/t25-/m0/s1

AuxInfo 1/1/N:22,26,1,4,5,2,3,17,18,8,9,6,7,27,19,20,25,15,16,23,24,12,10,11,28,21,13,14,30,29,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(23,24)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s12s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-1.5446,8.1196,0;-10.2849,3.9919,0;-9.7801,3.1219,0;-1.3317,7.1424,0;-2.4955,8.4293,0;-9.7889,4.8668,0;-8.7795,3.1268,0;-2.0773,6.4682,0;-3.241,7.755,0;-8.7833,4.863,0;-8.2779,3.9919,0;-3.0357,6.7711,0;-2.9922,4.1139,0;-5.6751,7.0807,0;-8.1108,5.6127,0;-7.2932,4.2033,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.19,5.2051,0;-7.9943,8.354,0;-3.6629,4.8556,0;-5.0044,6.339,0;-.673,2.8406,0;-7.3236,7.6123,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-5.3682,8.0324,0;-1.1737,8.4549,0;-10.7849,3.9894,0;-10.0286,2.688,0;-.8556,6.9897,0;-2.5998,8.9183,0;-10.0398,5.2993,0;-8.5288,2.6942,0;-1.9708,5.9797,0;-3.7164,7.9099,0;-8.5159,5.9058,0;-7.8617,6.0462,0;-6.7932,4.2043,0;-7.2399,3.7061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.7007,5.1022,0;-8.3652,8.0187,0;-7.6235,8.6894,0;-8.3297,8.7249,0;-4.0338,4.5202,0;-3.2921,5.191,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.9527,7.9477,0;-7.6944,7.277,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.7045,5.2619,0;-1.861,4.7998,0;.835,1.9145,0;

Duplicates CHEMBL5188191_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.sdf

Formula	C₂₈H₃₈N₃O₂
MW	448.63
InChIKey	UENPCGGWUGKNMP-XLNLPANDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.3213
PSA	53.85
MR	137.802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.2636
PM7_Total_Energy_ev	-5096.21081
PM7_Electronic_Energy_ev	-50632.43726
PM7_Dipole_Debye	13.82322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.986
PM7_LUMO_Energy_ev	-3.192
PM7_COSMO_Area_square_ang	483.83
PM7_COSMO_Volue_cubic_ang	584.93
PM7_Electron_Affinity_ev	3.192
PM7_Ionization_Energy_ev	10.986
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-7.089
PM7_Electronigativity_ev	7.089
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	6.447770207852194
OPENEYE_Name	(3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NCC[NH+]2CCCC2)CC(=O)N(C3Cc4ccccc4C3)CC
Canonical_SMILES	CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCC[NH+]1CCCC1
InChI	1/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/p+1/fC28H38N3O2/h29-30H/q+1
InChI_3D	1S/C28H37N3O2/c1-2-31(26-18-23-12-6-7-13-24(23)19-26)28(33)21-25(22-10-4-3-5-11-22)20-27(32)29-14-17-30-15-8-9-16-30/h3-7,10-13,25-26H,2,8-9,14-21H2,1H3,(H,29,32)/p+1/t25-/m0/s1
AuxInfo	1/1/N:22,26,1,4,5,2,3,17,18,8,9,6,7,27,19,20,25,15,16,23,24,12,10,11,28,21,13,14,30,29,31,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19)(23,24)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;;s13;s14;;s22;s25;s12s23s24;s19s20s25;s13s27;s14s21s26;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s29;/rC:-1.5446,8.1196,0;-10.2849,3.9919,0;-9.7801,3.1219,0;-1.3317,7.1424,0;-2.4955,8.4293,0;-9.7889,4.8668,0;-8.7795,3.1268,0;-2.0773,6.4682,0;-3.241,7.755,0;-8.7833,4.863,0;-8.2779,3.9919,0;-3.0357,6.7711,0;-2.9922,4.1139,0;-5.6751,7.0807,0;-8.1108,5.6127,0;-7.2932,4.2033,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-7.19,5.2051,0;-7.9943,8.354,0;-3.6629,4.8556,0;-5.0044,6.339,0;-.673,2.8406,0;-7.3236,7.6123,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-5.3682,8.0324,0;-1.1737,8.4549,0;-10.7849,3.9894,0;-10.0286,2.688,0;-.8556,6.9897,0;-2.5998,8.9183,0;-10.0398,5.2993,0;-8.5288,2.6942,0;-1.9708,5.9797,0;-3.7164,7.9099,0;-8.5159,5.9058,0;-7.8617,6.0462,0;-6.7932,4.2043,0;-7.2399,3.7061,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.7007,5.1022,0;-8.3652,8.0187,0;-7.6235,8.6894,0;-8.3297,8.7249,0;-4.0338,4.5202,0;-3.2921,5.191,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-.3021,3.1759,0;-1.0438,2.5052,0;-6.9527,7.9477,0;-7.6944,7.277,0;-1.7146,3.2469,0;-.9729,3.9176,0;-4.7045,5.2619,0;-1.861,4.7998,0;.835,1.9145,0;
Duplicates	CHEMBL5188191_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188191_s0_p7.sdf