CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112222 (13383)

Formula C₂₄H₃₅N₃O₄

MW 429.56

InChIKey ZCLCUGHPNSTPGZ-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.731

PSA 102.5

MR 123.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.32483

PM7_Total_Energy_ev -5161.9674

PM7_Electronic_Energy_ev -46644.95322

PM7_Dipole_Debye 1.80821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 479.09

PM7_COSMO_Volue_cubic_ang 552.8

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.701740786544645

OPENEYE_Name (4~{R})-5-(dipentylamino)-4-(1~{H}-indole-2-carbonylamino)-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)cc([nH]2)C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O

Canonical_SMILES CCCCCN(C(=O)[C@H](NC(=O)c1cc2c([nH]1)cccc2)CCC(=O)O)CCCCC

InChI 1/C24H35N3O4/c1-3-5-9-15-27(16-10-6-4-2)24(31)20(13-14-22(28)29)26-23(30)21-17-18-11-7-8-12-19(18)25-21/h7-8,11-12,17,20,25H,3-6,9-10,13-16H2,1-2H3,(H,26,30)(H,28,29)/f/h26,28H

InChI_3D 1S/C24H35N3O4/c1-3-5-9-15-27(16-10-6-4-2)24(31)20(13-14-22(28)29)26-23(30)21-17-18-11-7-8-12-19(18)25-21/h7-8,11-12,17,20,25H,3-6,9-10,13-16H2,1-2H3,(H,26,30)(H,28,29)/t20-/m1/s1

AuxInfo 1/1/N:12,13,15,16,18,19,1,2,20,21,3,4,17,14,22,23,5,6,7,24,8,11,9,10,25,26,27,30,31,28,29/E:(1,2)(3,4)(5,6)(9,10)(15,16)(28,29)/F:12,13,15,16,18,19,1,2,20,21,3,4,17,14,22,23,5,6,7,24,8,11,9,10,25,26,27,31,30,28,29/E:(1,2)(3,4)(5,6)(9,10)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;;;;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s10s17;s7s8;s9s24;s10s22s23;d9;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,.6364,0;5.786,-3.3636,0;10.9821,-1.3633,0;6.6515,6.1365,0;5.786,-2.3636,0;10.116,-.8633,0;6.6516,5.1365,0;5.7859,-1.3636,0;9.25,-.3634,0;6.6516,4.1365,0;8.3839,.1366,0;6.6517,3.1365,0;7.5178,.6365,0;6.6517,2.1365,0;5.7858,-.3636,0;2.6938,1.3169,0;4.7858,-.3636,0;6.6518,1.1365,0;4.7857,1.3684,0;4.9197,1.1364,0;6.6521,-3.8635,0;4.92,-3.8636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;11.232,-.9303,0;10.7321,-1.7963,0;11.4151,-1.6133,0;7.1515,6.1365,0;6.1515,6.1364,0;6.6515,6.6365,0;6.286,-2.3636,0;5.286,-2.3636,0;10.366,-.4303,0;9.866,-1.2964,0;6.1516,5.1364,0;7.1516,5.1365,0;6.2859,-1.3636,0;5.2859,-1.3636,0;9.4999,.0696,0;9,-.7964,0;6.1516,4.1364,0;7.1516,4.1365,0;8.6339,.5696,0;8.1339,-.2965,0;6.1517,3.1364,0;7.1517,3.1365,0;7.7678,1.0695,0;7.2679,.2035,0;6.1517,2.1364,0;7.1517,2.1365,0;6.2858,-.3636,0;2.8483,1.7924,0;4.5359,-.7967,0;4.9201,-4.3636,0;

Duplicates CHEMBL112222;CHEMBL158362

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.sdf

Formula	C₂₄H₃₅N₃O₄
MW	429.56
InChIKey	ZCLCUGHPNSTPGZ-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.731
PSA	102.5
MR	123.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.32483
PM7_Total_Energy_ev	-5161.9674
PM7_Electronic_Energy_ev	-46644.95322
PM7_Dipole_Debye	1.80821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	479.09
PM7_COSMO_Volue_cubic_ang	552.8
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.701740786544645
OPENEYE_Name	(4~{R})-5-(dipentylamino)-4-(1~{H}-indole-2-carbonylamino)-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)cc([nH]2)C(=O)NC(C(=O)N(CCCCC)CCCCC)CCC(=O)O
Canonical_SMILES	CCCCCN(C(=O)[C@H](NC(=O)c1cc2c([nH]1)cccc2)CCC(=O)O)CCCCC
InChI	1/C24H35N3O4/c1-3-5-9-15-27(16-10-6-4-2)24(31)20(13-14-22(28)29)26-23(30)21-17-18-11-7-8-12-19(18)25-21/h7-8,11-12,17,20,25H,3-6,9-10,13-16H2,1-2H3,(H,26,30)(H,28,29)/f/h26,28H
InChI_3D	1S/C24H35N3O4/c1-3-5-9-15-27(16-10-6-4-2)24(31)20(13-14-22(28)29)26-23(30)21-17-18-11-7-8-12-19(18)25-21/h7-8,11-12,17,20,25H,3-6,9-10,13-16H2,1-2H3,(H,26,30)(H,28,29)/t20-/m1/s1
AuxInfo	1/1/N:12,13,15,16,18,19,1,2,20,21,3,4,17,14,22,23,5,6,7,24,8,11,9,10,25,26,27,30,31,28,29/E:(1,2)(3,4)(5,6)(9,10)(15,16)(28,29)/F:12,13,15,16,18,19,1,2,20,21,3,4,17,14,22,23,5,6,7,24,8,11,9,10,25,26,27,31,30,28,29/E:(1,2)(3,4)(5,6)(9,10)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;;;;;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s10s17;s7s8;s9s24;s10s22s23;d9;d10;d11;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;5.7858,.6364,0;5.786,-3.3636,0;10.9821,-1.3633,0;6.6515,6.1365,0;5.786,-2.3636,0;10.116,-.8633,0;6.6516,5.1365,0;5.7859,-1.3636,0;9.25,-.3634,0;6.6516,4.1365,0;8.3839,.1366,0;6.6517,3.1365,0;7.5178,.6365,0;6.6517,2.1365,0;5.7858,-.3636,0;2.6938,1.3169,0;4.7858,-.3636,0;6.6518,1.1365,0;4.7857,1.3684,0;4.9197,1.1364,0;6.6521,-3.8635,0;4.92,-3.8636,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;11.232,-.9303,0;10.7321,-1.7963,0;11.4151,-1.6133,0;7.1515,6.1365,0;6.1515,6.1364,0;6.6515,6.6365,0;6.286,-2.3636,0;5.286,-2.3636,0;10.366,-.4303,0;9.866,-1.2964,0;6.1516,5.1364,0;7.1516,5.1365,0;6.2859,-1.3636,0;5.2859,-1.3636,0;9.4999,.0696,0;9,-.7964,0;6.1516,4.1364,0;7.1516,4.1365,0;8.6339,.5696,0;8.1339,-.2965,0;6.1517,3.1364,0;7.1517,3.1365,0;7.7678,1.0695,0;7.2679,.2035,0;6.1517,2.1364,0;7.1517,2.1365,0;6.2858,-.3636,0;2.8483,1.7924,0;4.5359,-.7967,0;4.9201,-4.3636,0;
Duplicates	CHEMBL112222;CHEMBL158362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112222.sdf