CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185075_s0_p0 (2526831)

Formula C₂₆H₃₅N₃O₂

MW 421.58

InChIKey VBIFWMQQYSSLOC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 4.0738

PSA 61.44

MR 125.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.79289

PM7_Total_Energy_ev -4816.03196

PM7_Electronic_Energy_ev -47124.28258

PM7_Dipole_Debye 4.73225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 427.91

PM7_COSMO_Volue_cubic_ang 560.41

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.1325880217785844

OPENEYE_Name (3~{S})-~{N}-[2-(diethylamino)ethyl]-~{N}'-indan-2-yl-3-phenyl-pentanediamide

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN(CC)CC

Canonical_SMILES CCN(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)/f/h27-28H

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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.9825,.5927,0;;0,-1.0058,0;8.0049,.8035,0;9.2943,-.3574,0;.868,.5079,0;.868,-1.5037,0;7.3323,.0564,0;8.6217,-1.1045,0;1.736,0,0;1.736,-1.0071,0;7.6373,-.9013,0;4.98,-.8637,0;7.9527,-3.5401,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.4759,-7.4017,0;3.4053,-4.1072,0;5.7232,-1.5328,0;7.2095,-2.871,0;4.6838,-6.4235,0;4.1485,-4.7763,0;6.7938,-4.8273,0;5.8427,-5.1363,0;6.4664,-2.2019,0;4.029,-1.1727,0;7.7448,-4.5182,0;4.8917,-5.4454,0;5.1879,.1145,0;8.9037,-3.231,0;9.317,.9643,0;-.4337,.2487,0;-.4327,-1.2564,0;7.851,1.2792,0;9.7835,-.4607,0;.868,1.0079,0;.8677,-2.0037,0;6.8435,.1618,0;8.7776,-1.5795,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;4.965,-7.5056,0;3.9868,-7.2977,0;4.372,-7.8908,0;3.7399,-3.7356,0;3.0708,-4.4788,0;3.0338,-3.7726,0;5.3886,-1.9043,0;6.0577,-1.1612,0;7.5441,-2.4994,0;6.875,-3.2426,0;4.1947,-6.3196,0;5.1729,-6.5275,0;3.814,-5.1479,0;4.4831,-4.4047,0;6.6392,-4.3518,0;6.9483,-5.3028,0;5.9972,-5.6119,0;5.6882,-4.6608,0;6.1318,-2.5734,0;3.925,-1.6618,0;8.1164,-4.8528,0;

Duplicates CHEMBL5185075_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.sdf

Formula	C₂₆H₃₅N₃O₂
MW	421.58
InChIKey	VBIFWMQQYSSLOC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	4.0738
PSA	61.44
MR	125.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.79289
PM7_Total_Energy_ev	-4816.03196
PM7_Electronic_Energy_ev	-47124.28258
PM7_Dipole_Debye	4.73225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	427.91
PM7_COSMO_Volue_cubic_ang	560.41
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.1325880217785844
OPENEYE_Name	(3~{S})-~{N}-[2-(diethylamino)ethyl]-~{N}'-indan-2-yl-3-phenyl-pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN(CC)CC
Canonical_SMILES	CCN(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)/f/h27-28H
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)/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:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.9825,.5927,0;;0,-1.0058,0;8.0049,.8035,0;9.2943,-.3574,0;.868,.5079,0;.868,-1.5037,0;7.3323,.0564,0;8.6217,-1.1045,0;1.736,0,0;1.736,-1.0071,0;7.6373,-.9013,0;4.98,-.8637,0;7.9527,-3.5401,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.4759,-7.4017,0;3.4053,-4.1072,0;5.7232,-1.5328,0;7.2095,-2.871,0;4.6838,-6.4235,0;4.1485,-4.7763,0;6.7938,-4.8273,0;5.8427,-5.1363,0;6.4664,-2.2019,0;4.029,-1.1727,0;7.7448,-4.5182,0;4.8917,-5.4454,0;5.1879,.1145,0;8.9037,-3.231,0;9.317,.9643,0;-.4337,.2487,0;-.4327,-1.2564,0;7.851,1.2792,0;9.7835,-.4607,0;.868,1.0079,0;.8677,-2.0037,0;6.8435,.1618,0;8.7776,-1.5795,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;4.965,-7.5056,0;3.9868,-7.2977,0;4.372,-7.8908,0;3.7399,-3.7356,0;3.0708,-4.4788,0;3.0338,-3.7726,0;5.3886,-1.9043,0;6.0577,-1.1612,0;7.5441,-2.4994,0;6.875,-3.2426,0;4.1947,-6.3196,0;5.1729,-6.5275,0;3.814,-5.1479,0;4.4831,-4.4047,0;6.6392,-4.3518,0;6.9483,-5.3028,0;5.9972,-5.6119,0;5.6882,-4.6608,0;6.1318,-2.5734,0;3.925,-1.6618,0;8.1164,-4.8528,0;
Duplicates	CHEMBL5185075_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185075_s0_p0.sdf