CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185075_s0_p7 (2526832)

Formula C₂₆H₃₆N₃O₂

MW 422.59

InChIKey VBIFWMQQYSSLOC-UOYWFDRPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 2.6567

PSA 62.64

MR 126.588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.40559

PM7_Total_Energy_ev -4823.59037

PM7_Electronic_Energy_ev -47748.12081

PM7_Dipole_Debye 18.30736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.544

PM7_LUMO_Energy_ev -3.662

PM7_COSMO_Area_square_ang 428.33

PM7_COSMO_Volue_cubic_ang 559

PM7_Electron_Affinity_ev 3.662

PM7_Ionization_Energy_ev 11.544

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -7.603

PM7_Electronigativity_ev 7.603

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 7.333875792945952

OPENEYE_Name diethyl-[2-[[(3~{S})-5-(indan-2-ylamino)-5-oxo-3-phenyl-pentanoyl]amino]ethyl]ammonium

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCNC(=O)C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)CC

InChI 1/C26H35N3O2/c1-3-29(4-2)15-14-27-25(30)18-23(20-10-6-5-7-11-20)19-26(31)28-24-16-21-12-8-9-13-22(21)17-24/h5-13,23-24H,3-4,14-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/fC26H36N3O2/h27-29H/q+1

InChI_3D 1S/C26H35N3O2/c1-3-29(4-2)15-14-27-25(30)18-23(20-10-6-5-7-11-20)19-26(31)28-24-16-21-12-8-9-13-22(21)17-24/h5-13,23-24H,3-4,14-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/t23-/m0/s1

AuxInfo 1/1/N:18,19,22,23,1,4,5,2,3,8,9,6,7,24,25,15,16,21,20,12,10,11,26,17,14,13,28,27,29,31,30/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15s16;;;s13;s14;s18;s19;;s24;s12s20s21;s13s17;s14s24;s22s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:8.9826,-1.5993,0;;0,-1.0058,0;9.2943,-.6491,0;8.005,-1.8101,0;.868,.5079,0;.868,-1.5037,0;8.6216,.0979,0;7.3324,-1.0632,0;1.736,0,0;1.736,-1.0071,0;7.6372,-.1054,0;4.98,-.1433,0;5.1278,2.6812,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.9153,7.1999,0;2.0908,7.3477,0;5.7231,.5258,0;5.797,1.9381,0;4.1722,6.5308,0;2.7599,6.6047,0;4.7675,4.3754,0;4.0983,5.1185,0;6.4662,1.195,0;4.0289,.1656,0;5.4367,3.6323,0;3.4291,5.8616,0;5.188,-1.1215,0;4.1496,2.4732,0;9.3172,-1.9708,0;-.4337,.2487,0;-.4327,-1.2564,0;9.7835,-.5458,0;7.8512,-2.2859,0;.868,1.0079,0;.8677,-2.0037,0;8.7775,.573,0;6.8436,-1.1686,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.2499,6.8284,0;4.5807,7.5715,0;5.2869,7.5345,0;2.4623,7.6823,0;1.7192,7.0132,0;1.7562,7.7193,0;5.3885,.8974,0;6.0577,.1543,0;5.4254,1.6035,0;6.1685,2.2727,0;3.8376,6.9023,0;4.5068,6.1592,0;2.3884,6.2701,0;3.1315,6.9393,0;4.396,4.0408,0;5.1391,4.71,0;4.4699,5.4531,0;3.7268,4.7839,0;6.8377,1.5296,0;3.9249,.6547,0;5.9258,3.7363,0;3.0576,5.527,0;

Duplicates CHEMBL5185075_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.sdf

Formula	C₂₆H₃₆N₃O₂
MW	422.59
InChIKey	VBIFWMQQYSSLOC-UOYWFDRPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	2.6567
PSA	62.64
MR	126.588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.40559
PM7_Total_Energy_ev	-4823.59037
PM7_Electronic_Energy_ev	-47748.12081
PM7_Dipole_Debye	18.30736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.544
PM7_LUMO_Energy_ev	-3.662
PM7_COSMO_Area_square_ang	428.33
PM7_COSMO_Volue_cubic_ang	559
PM7_Electron_Affinity_ev	3.662
PM7_Ionization_Energy_ev	11.544
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-7.603
PM7_Electronigativity_ev	7.603
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	7.333875792945952
OPENEYE_Name	diethyl-[2-[[(3~{S})-5-(indan-2-ylamino)-5-oxo-3-phenyl-pentanoyl]amino]ethyl]ammonium
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCNC(=O)C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)CC
InChI	1/C26H35N3O2/c1-3-29(4-2)15-14-27-25(30)18-23(20-10-6-5-7-11-20)19-26(31)28-24-16-21-12-8-9-13-22(21)17-24/h5-13,23-24H,3-4,14-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/fC26H36N3O2/h27-29H/q+1
InChI_3D	1S/C26H35N3O2/c1-3-29(4-2)15-14-27-25(30)18-23(20-10-6-5-7-11-20)19-26(31)28-24-16-21-12-8-9-13-22(21)17-24/h5-13,23-24H,3-4,14-19H2,1-2H3,(H,27,30)(H,28,31)/p+1/t23-/m0/s1
AuxInfo	1/1/N:18,19,22,23,1,4,5,2,3,8,9,6,7,24,25,15,16,21,20,12,10,11,26,17,14,13,28,27,29,31,30/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(21,22)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;s15s16;;;s13;s14;s18;s19;;s24;s12s20s21;s13s17;s14s24;s22s23s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:8.9826,-1.5993,0;;0,-1.0058,0;9.2943,-.6491,0;8.005,-1.8101,0;.868,.5079,0;.868,-1.5037,0;8.6216,.0979,0;7.3324,-1.0632,0;1.736,0,0;1.736,-1.0071,0;7.6372,-.1054,0;4.98,-.1433,0;5.1278,2.6812,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.9153,7.1999,0;2.0908,7.3477,0;5.7231,.5258,0;5.797,1.9381,0;4.1722,6.5308,0;2.7599,6.6047,0;4.7675,4.3754,0;4.0983,5.1185,0;6.4662,1.195,0;4.0289,.1656,0;5.4367,3.6323,0;3.4291,5.8616,0;5.188,-1.1215,0;4.1496,2.4732,0;9.3172,-1.9708,0;-.4337,.2487,0;-.4327,-1.2564,0;9.7835,-.5458,0;7.8512,-2.2859,0;.868,1.0079,0;.8677,-2.0037,0;8.7775,.573,0;6.8436,-1.1686,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.2499,6.8284,0;4.5807,7.5715,0;5.2869,7.5345,0;2.4623,7.6823,0;1.7192,7.0132,0;1.7562,7.7193,0;5.3885,.8974,0;6.0577,.1543,0;5.4254,1.6035,0;6.1685,2.2727,0;3.8376,6.9023,0;4.5068,6.1592,0;2.3884,6.2701,0;3.1315,6.9393,0;4.396,4.0408,0;5.1391,4.71,0;4.4699,5.4531,0;3.7268,4.7839,0;6.8377,1.5296,0;3.9249,.6547,0;5.9258,3.7363,0;3.0576,5.527,0;
Duplicates	CHEMBL5185075_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p7.sdf