CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103397_s0_p0 (3505)

Formula C₃₆H₄₂N₆O₄

MW 622.77

InChIKey NSHUDUCYBQGIIE-MUGAKGGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 5.7398

PSA 182.43

MR 178.087

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.14308

PM7_Total_Energy_ev -7288.39551

PM7_Electronic_Energy_ev -84142.02272

PM7_Dipole_Debye 9.73627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 588.35

PM7_COSMO_Volue_cubic_ang 785.82

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 3.2302848041080257

OPENEYE_Name ~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-5-amino-1-carbamoyl-pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]-3-(aminomethyl)benzamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2cccc3c2cccc3)NC(=O)c4cccc(c4)CN

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)CN)Cc1ccccc1

InChI 1/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/f/h40-42H,39H2

InChI_3D 1S/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/t30-,31-,32-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,30,31,7,6,12,13,15,8,10,14,11,9,32,33,16,27,28,29,20,21,17,22,19,18,34,35,36,24,23,25,26,39,38,37,41,40,42,44,43,45,46/E:(2,3)(10,11)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;s7;;d8s10;d9s17;s11d16;d12s13;d15s16;d14s18;s19;;;;s20;s22;s21;;s30;s30;s31;s24s32;s25s27;s26s28;s24;s29;s33;s23s36;s25s34;s26s35;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;/rC:8.8566,3.3951,0;;0,1.0057,0;8.3568,4.2613,0;8.3614,2.5263,0;3.4748,.0022,0;-1.4054,3.4981,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.4054,3.5051,0;7.3516,4.2586,0;7.3562,2.5236,0;3.4735,1.0079,0;-1.9116,4.3665,0;-.4126,5.2402,0;1.7371,0,0;1.7358,1.0057,0;.0936,4.3717,0;6.8462,3.3898,0;-1.4178,5.242,0;2.6012,1.5124,0;1.0935,4.3744,0;5.9502,7.8874,0;5.0909,5.3851,0;3.5959,3.5151,0;5.0962,3.3851,0;2.5985,2.5124,0;-1.9213,6.1059,0;7.9529,6.8927,0;8.9529,6.8954,0;6.9529,6.8901,0;9.9529,6.8981,0;5.9529,6.8874,0;5.0935,4.3851,0;2.5959,3.5124,0;5.0828,8.3851,0;-2.4249,6.9699,0;10.9529,6.9008,0;1.5959,3.5097,0;5.9555,5.8874,0;4.0935,4.3824,0;1.5912,5.2418,0;6.8149,8.3897,0;4.2235,5.8828,0;4.0982,2.6504,0;9.3566,3.3965,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6062,4.6946,0;8.6132,2.0943,0;3.9078,-.2478,0;-1.653,3.0637,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.1536,3.0731,0;7.1017,4.6917,0;7.1087,2.0892,0;3.9064,1.258,0;-2.4116,4.363,0;-.1631,5.6735,0;4.5962,3.3838,0;5.0975,2.8851,0;2.0985,2.5111,0;3.0985,2.5137,0;-1.4894,6.3577,0;-2.3533,5.8541,0;7.9515,7.3927,0;7.9542,6.3927,0;8.9515,7.3954,0;8.9542,6.3954,0;6.9515,7.3901,0;6.9542,6.3901,0;9.9515,7.3981,0;9.9542,6.3981,0;5.4529,6.8861,0;5.5935,4.3864,0;2.5945,4.0124,0;4.6505,8.1339,0;5.0815,8.8851,0;-2.1767,7.4039,0;-2.9249,6.9678,0;11.2017,7.3344,0;11.204,6.4684,0;1.347,3.076,0;6.3892,5.6386,0;3.8424,4.8148,0;

Duplicates CHEMBL103397_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.sdf

Formula	C₃₆H₄₂N₆O₄
MW	622.77
InChIKey	NSHUDUCYBQGIIE-MUGAKGGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	5.7398
PSA	182.43
MR	178.087
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.14308
PM7_Total_Energy_ev	-7288.39551
PM7_Electronic_Energy_ev	-84142.02272
PM7_Dipole_Debye	9.73627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	588.35
PM7_COSMO_Volue_cubic_ang	785.82
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	3.2302848041080257
OPENEYE_Name	~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{S})-5-amino-1-carbamoyl-pentyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(1-naphthylmethyl)-2-oxo-ethyl]-3-(aminomethyl)benzamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2cccc3c2cccc3)NC(=O)c4cccc(c4)CN
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)CN)Cc1ccccc1
InChI	1/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/f/h40-42H,39H2
InChI_3D	1S/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/t30-,31-,32-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,30,31,7,6,12,13,15,8,10,14,11,9,32,33,16,27,28,29,20,21,17,22,19,18,34,35,36,24,23,25,26,39,38,37,41,40,42,44,43,45,46/E:(2,3)(10,11)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;s7;;d8s10;d9s17;s11d16;d12s13;d15s16;d14s18;s19;;;;s20;s22;s21;;s30;s30;s31;s24s32;s25s27;s26s28;s24;s29;s33;s23s36;s25s34;s26s35;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;/rC:8.8566,3.3951,0;;0,1.0057,0;8.3568,4.2613,0;8.3614,2.5263,0;3.4748,.0022,0;-1.4054,3.4981,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.4054,3.5051,0;7.3516,4.2586,0;7.3562,2.5236,0;3.4735,1.0079,0;-1.9116,4.3665,0;-.4126,5.2402,0;1.7371,0,0;1.7358,1.0057,0;.0936,4.3717,0;6.8462,3.3898,0;-1.4178,5.242,0;2.6012,1.5124,0;1.0935,4.3744,0;5.9502,7.8874,0;5.0909,5.3851,0;3.5959,3.5151,0;5.0962,3.3851,0;2.5985,2.5124,0;-1.9213,6.1059,0;7.9529,6.8927,0;8.9529,6.8954,0;6.9529,6.8901,0;9.9529,6.8981,0;5.9529,6.8874,0;5.0935,4.3851,0;2.5959,3.5124,0;5.0828,8.3851,0;-2.4249,6.9699,0;10.9529,6.9008,0;1.5959,3.5097,0;5.9555,5.8874,0;4.0935,4.3824,0;1.5912,5.2418,0;6.8149,8.3897,0;4.2235,5.8828,0;4.0982,2.6504,0;9.3566,3.3965,0;-.4327,-.2506,0;-.4337,1.2544,0;8.6062,4.6946,0;8.6132,2.0943,0;3.9078,-.2478,0;-1.653,3.0637,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.1536,3.0731,0;7.1017,4.6917,0;7.1087,2.0892,0;3.9064,1.258,0;-2.4116,4.363,0;-.1631,5.6735,0;4.5962,3.3838,0;5.0975,2.8851,0;2.0985,2.5111,0;3.0985,2.5137,0;-1.4894,6.3577,0;-2.3533,5.8541,0;7.9515,7.3927,0;7.9542,6.3927,0;8.9515,7.3954,0;8.9542,6.3954,0;6.9515,7.3901,0;6.9542,6.3901,0;9.9515,7.3981,0;9.9542,6.3981,0;5.4529,6.8861,0;5.5935,4.3864,0;2.5945,4.0124,0;4.6505,8.1339,0;5.0815,8.8851,0;-2.1767,7.4039,0;-2.9249,6.9678,0;11.2017,7.3344,0;11.204,6.4684,0;1.347,3.076,0;6.3892,5.6386,0;3.8424,4.8148,0;
Duplicates	CHEMBL103397_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p0.sdf