CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185782_m2_s0_t1 (2527580)

Formula C₃₀H₃₉N₆O₄

MW 547.68

InChIKey RQRXBLCJKVUQAY-HETCQCSNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 6.16

logP 3.6252

PSA 131.04

MR 156.465

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.0172

PM7_Total_Energy_ev -6498.18468

PM7_Electronic_Energy_ev -74112.22251

PM7_Dipole_Debye 7.44346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.016

PM7_LUMO_Energy_ev -6.52

PM7_COSMO_Area_square_ang 464.08

PM7_COSMO_Volue_cubic_ang 693.21

PM7_Electron_Affinity_ev 6.52

PM7_Ionization_Energy_ev 12.016

PM7_Energy_Gap_ev 5.496

PM7_Global_Hardness_ev 2.748

PM7_Global_Softness_ev 0.363901018922853

PM7_Chemical_Potential_ev -9.268

PM7_Electronigativity_ev 9.268

PM7_Back_Donation_Energy_ev -0.687

PM7_Electrophilicity_ev 15.628788937409025

OPENEYE_Name (3~{R})-4-[benzyl-[(1~{S})-1-[(1~{Z})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-3-methyl-butyl]amino]-3-hydroxy-butanoate

SMILES c1ccc(cc1)CN(CC(CC(=O)[O-])O)C(C2=[NH+]N=N[N+]2=CCCC(=O)N3Cc4ccccc4CC3)CC(C)C

Canonical_SMILES OC(=O)C[C@H](CN([C@H](c1[nH]nn/n/1=CCCC(=O)N1CCc2c(C1)cccc2)CC(C)C)Cc1ccccc1)O

InChI 1/C30H38N6O4/c1-22(2)17-27(35(21-26(37)18-29(39)40)19-23-9-4-3-5-10-23)30-31-32-33-36(30)15-8-13-28(38)34-16-14-24-11-6-7-12-25(24)20-34/h3-7,9-12,15,22,26-27,37H,8,13-14,16-21H2,1-2H3/p+1/fC30H39N6O4/h31H/q+1

InChI_3D 1S/C30H40N6O4/c1-22(2)17-27(35(21-26(37)18-29(39)40)19-23-9-4-3-5-10-23)30-31-32-33-36(30)15-8-13-28(38)34-16-14-24-11-6-7-12-25(24)20-34/h3-7,9-12,15,22,26-27,31,37H,8,13-14,16-21H2,1-2H3,(H,39,40)/b36-15-/t26-,27+/m1/s1

AuxInfo 1/1/N:19,20,1,4,5,2,3,24,8,9,6,7,22,16,26,18,25,23,21,17,27,29,12,10,11,30,28,14,15,13,31,32,33,34,36,35,40,38,37,39/E:(1,2)(4,5)(9,10)(39,40)/F:m/E:m/CRV:36+1,40-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s16;;;s12;s14;s15;s22;;s24;;s13s25;s19s20s25;s23s27;d13;s31;d32;s14s17s18;s13w26s33;s21s27s28;d15;d14;s15;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s29;s30;s40;s31;/rC:3.1352,7.3325,0;;0,1.0089,0;3.8807,7.9991,0;3.334,6.3525,0;.8707,-.4993,0;.8707,1.5185,0;4.8347,7.6823,0;4.288,6.0357,0;1.7371,0,0;1.7414,1.0089,0;5.0432,6.699,0;6.1406,4.5001,0;4.3535,1.4968,0;10.6428,8.4898,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.0153,4.2767,0;10.7931,5.4578,0;6.704,6.1476,0;5.2168,.9922,0;9.8954,7.8255,0;5.7214,1.8555,0;8.8342,5.0546,0;6.226,2.7189,0;8.4005,6.4968,0;7.8547,4.853,0;9.8136,5.2562,0;9.1479,7.1611,0;5.4039,5.1763,0;4.5331,4.6815,0;4.7323,3.6999,0;3.4848,1.0014,0;5.7307,3.5875,0;7.6531,5.8324,0;10.4412,9.4693,0;4.3588,2.4968,0;11.5918,8.1747,0;8.4836,7.9085,0;2.6607,7.4901,0;-.4326,-.2506,0;-.4338,1.2576,0;3.7792,8.4886,0;2.9598,6.0208,0;.8712,-.9993,0;.8707,2.0185,0;5.2075,8.0156,0;4.3874,5.5457,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.5255,4.1759,0;10.505,4.3776,0;10.1161,3.787,0;10.8939,4.9681,0;10.6923,5.9476,0;11.2828,5.5586,0;6.8616,6.6221,0;6.5465,5.673,0;5.6485,.7399,0;4.9645,.5605,0;9.5632,8.1992,0;10.2275,7.4517,0;5.2898,2.1078,0;6.1531,1.6032,0;8.935,4.5649,0;8.7334,5.5443,0;6.726,2.7162,0;8.7327,6.1231,0;8.0683,6.8705,0;7.9555,4.3632,0;9.7128,5.7459,0;9.4801,6.7874,0;8.6412,8.3831,0;5.4602,5.6731,0;

Duplicates CHEMBL5185782_m2_s0_t1;CHEMBL5222121_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.sdf

Formula	C₃₀H₃₉N₆O₄
MW	547.68
InChIKey	RQRXBLCJKVUQAY-HETCQCSNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	6.16
logP	3.6252
PSA	131.04
MR	156.465
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.0172
PM7_Total_Energy_ev	-6498.18468
PM7_Electronic_Energy_ev	-74112.22251
PM7_Dipole_Debye	7.44346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.016
PM7_LUMO_Energy_ev	-6.52
PM7_COSMO_Area_square_ang	464.08
PM7_COSMO_Volue_cubic_ang	693.21
PM7_Electron_Affinity_ev	6.52
PM7_Ionization_Energy_ev	12.016
PM7_Energy_Gap_ev	5.496
PM7_Global_Hardness_ev	2.748
PM7_Global_Softness_ev	0.363901018922853
PM7_Chemical_Potential_ev	-9.268
PM7_Electronigativity_ev	9.268
PM7_Back_Donation_Energy_ev	-0.687
PM7_Electrophilicity_ev	15.628788937409025
OPENEYE_Name	(3~{R})-4-[benzyl-[(1~{S})-1-[(1~{Z})-1-[4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-4-oxo-butylidene]tetrazole-1,4-diium-5-yl]-3-methyl-butyl]amino]-3-hydroxy-butanoate
SMILES	c1ccc(cc1)CN(CC(CC(=O)[O-])O)C(C2=[NH+]N=N[N+]2=CCCC(=O)N3Cc4ccccc4CC3)CC(C)C
Canonical_SMILES	OC(=O)C[C@H](CN([C@H](c1[nH]nn/n/1=CCCC(=O)N1CCc2c(C1)cccc2)CC(C)C)Cc1ccccc1)O
InChI	1/C30H38N6O4/c1-22(2)17-27(35(21-26(37)18-29(39)40)19-23-9-4-3-5-10-23)30-31-32-33-36(30)15-8-13-28(38)34-16-14-24-11-6-7-12-25(24)20-34/h3-7,9-12,15,22,26-27,37H,8,13-14,16-21H2,1-2H3/p+1/fC30H39N6O4/h31H/q+1
InChI_3D	1S/C30H40N6O4/c1-22(2)17-27(35(21-26(37)18-29(39)40)19-23-9-4-3-5-10-23)30-31-32-33-36(30)15-8-13-28(38)34-16-14-24-11-6-7-12-25(24)20-34/h3-7,9-12,15,22,26-27,31,37H,8,13-14,16-21H2,1-2H3,(H,39,40)/b36-15-/t26-,27+/m1/s1
AuxInfo	1/1/N:19,20,1,4,5,2,3,24,8,9,6,7,22,16,26,18,25,23,21,17,27,29,12,10,11,30,28,14,15,13,31,32,33,34,36,35,40,38,37,39/E:(1,2)(4,5)(9,10)(39,40)/F:m/E:m/CRV:36+1,40-1/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s16;;;s12;s14;s15;s22;;s24;;s13s25;s19s20s25;s23s27;d13;s31;d32;s14s17s18;s13w26s33;s21s27s28;d15;d14;s15;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s29;s30;s40;s31;/rC:3.1352,7.3325,0;;0,1.0089,0;3.8807,7.9991,0;3.334,6.3525,0;.8707,-.4993,0;.8707,1.5185,0;4.8347,7.6823,0;4.288,6.0357,0;1.7371,0,0;1.7414,1.0089,0;5.0432,6.699,0;6.1406,4.5001,0;4.3535,1.4968,0;10.6428,8.4898,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;10.0153,4.2767,0;10.7931,5.4578,0;6.704,6.1476,0;5.2168,.9922,0;9.8954,7.8255,0;5.7214,1.8555,0;8.8342,5.0546,0;6.226,2.7189,0;8.4005,6.4968,0;7.8547,4.853,0;9.8136,5.2562,0;9.1479,7.1611,0;5.4039,5.1763,0;4.5331,4.6815,0;4.7323,3.6999,0;3.4848,1.0014,0;5.7307,3.5875,0;7.6531,5.8324,0;10.4412,9.4693,0;4.3588,2.4968,0;11.5918,8.1747,0;8.4836,7.9085,0;2.6607,7.4901,0;-.4326,-.2506,0;-.4338,1.2576,0;3.7792,8.4886,0;2.9598,6.0208,0;.8712,-.9993,0;.8707,2.0185,0;5.2075,8.0156,0;4.3874,5.5457,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;9.5255,4.1759,0;10.505,4.3776,0;10.1161,3.787,0;10.8939,4.9681,0;10.6923,5.9476,0;11.2828,5.5586,0;6.8616,6.6221,0;6.5465,5.673,0;5.6485,.7399,0;4.9645,.5605,0;9.5632,8.1992,0;10.2275,7.4517,0;5.2898,2.1078,0;6.1531,1.6032,0;8.935,4.5649,0;8.7334,5.5443,0;6.726,2.7162,0;8.7327,6.1231,0;8.0683,6.8705,0;7.9555,4.3632,0;9.7128,5.7459,0;9.4801,6.7874,0;8.6412,8.3831,0;5.4602,5.6731,0;
Duplicates	CHEMBL5185782_m2_s0_t1;CHEMBL5222121_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185782_m2_s0_t1.sdf