CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105875_s0_p0 (6129)

Formula C₃₂H₄₆N₄O₅S

MW 598.8

InChIKey MRGAADDXUCOAJZ-HBMLWXNTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 6.9942

PSA 151.03

MR 171.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.20286

PM7_Total_Energy_ev -6950.36629

PM7_Electronic_Energy_ev -83431.73141

PM7_Dipole_Debye 5.12731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 506.59

PM7_COSMO_Volue_cubic_ang 771.99

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.627921142061281

OPENEYE_Name methyl (2~{S})-1-[(2~{R})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylate

SMILES c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)OC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES COC(=O)[C@@H]1CCCCN1C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N

InChI 1/C32H46N4O5S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)42(39,40)35-27(16-22-11-10-12-23(15-22)30(33)34)31(37)36-14-9-8-13-28(36)32(38)41-7/h10-12,15,17-21,27-28,35H,8-9,13-14,16H2,1-7H3,(H3,33,34)/f/h33H,34H2

InChI_3D 1S/C32H46N4O5S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)42(39,40)35-27(16-22-11-10-12-23(15-22)30(33)34)31(37)36-14-9-8-13-28(36)32(38)41-7/h10-12,15,17-21,27-28,35H,8-9,13-14,16H2,1-7H3,(H3,33,34)/t27-,28+/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,16,17,1,3,2,18,19,4,28,5,6,29,30,31,8,7,9,10,11,32,20,12,13,15,14,33,35,36,34,38,37,39,40,41,42/E:(1,2)(3,4,5,6)(17,18)(20,21)(25,26)(33,34)(39,40)/F:m/E:(1,2)(3,4,5,6)(17,18)(20,21)(25,26)(39,40)/CRV:42.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s28;w13;s15s19s20;s13;s32;d14;d15;;;s14s27;s12s36d39d40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;s32;s33;s35;s35;s36;/rC:3.4745,6.0181,0;4.3391,5.5156,0;2.604,5.5155,0;3.4715,4.013,0;-3.8969,3.5089,0;-3.8969,5.2439,0;4.342,4.5156,0;2.5981,4.5104,0;-4.3944,4.3764,0;-2.8917,3.5089,0;-2.8917,5.2439,0;-2.384,4.3764,0;5.2088,4.0168,0;1.852,1.3271,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1444,5.3764,0;-6.1444,3.3764,0;-1.5267,3.1389,0;-3.2617,2.144,0;-3.2617,6.6089,0;-1.8968,6.9789,0;3.4807,1.9163,0;1.7321,4.0104,0;-6.1444,4.3764,0;-2.3942,2.6414,0;-2.3942,6.1114,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.1921,.3868,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;2.4963,2.0919,0;-.634,4.3764,0;3.4753,6.5181,0;4.7721,5.7656,0;2.1717,5.7668,0;3.473,3.513,0;-4.1475,3.0763,0;-4.1475,5.6766,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6444,5.3764,0;-6.6444,5.3764,0;-6.1444,5.8764,0;-6.6444,3.3764,0;-5.6444,3.3764,0;-6.1444,2.8764,0;-1.7755,3.5726,0;-1.278,2.7051,0;-1.093,3.3876,0;-3.013,1.7102,0;-3.5105,2.5777,0;-3.6955,1.8953,0;-3.013,7.0426,0;-3.5105,6.1751,0;-3.6955,6.8576,0;-2.3305,7.2276,0;-1.463,6.7302,0;-1.6481,7.4127,0;3.5685,2.4085,0;3.3929,1.4241,0;3.973,1.8285,0;1.9821,3.5774,0;1.4821,4.4434,0;-6.6444,4.3764,0;-2.1455,2.2077,0;-1.9605,5.8627,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;

Duplicates CHEMBL105875_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.sdf

Formula	C₃₂H₄₆N₄O₅S
MW	598.8
InChIKey	MRGAADDXUCOAJZ-HBMLWXNTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	6.9942
PSA	151.03
MR	171.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.20286
PM7_Total_Energy_ev	-6950.36629
PM7_Electronic_Energy_ev	-83431.73141
PM7_Dipole_Debye	5.12731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	506.59
PM7_COSMO_Volue_cubic_ang	771.99
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.627921142061281
OPENEYE_Name	methyl (2~{S})-1-[(2~{R})-3-(3-carbamimidoylphenyl)-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propanoyl]piperidine-2-carboxylate
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCCC2C(=O)OC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	COC(=O)[C@@H]1CCCCN1C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=N)N
InChI	1/C32H46N4O5S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)42(39,40)35-27(16-22-11-10-12-23(15-22)30(33)34)31(37)36-14-9-8-13-28(36)32(38)41-7/h10-12,15,17-21,27-28,35H,8-9,13-14,16H2,1-7H3,(H3,33,34)/f/h33H,34H2
InChI_3D	1S/C32H46N4O5S/c1-19(2)24-17-25(20(3)4)29(26(18-24)21(5)6)42(39,40)35-27(16-22-11-10-12-23(15-22)30(33)34)31(37)36-14-9-8-13-28(36)32(38)41-7/h10-12,15,17-21,27-28,35H,8-9,13-14,16H2,1-7H3,(H3,33,34)/t27-,28+/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,16,17,1,3,2,18,19,4,28,5,6,29,30,31,8,7,9,10,11,32,20,12,13,15,14,33,35,36,34,38,37,39,40,41,42/E:(1,2)(3,4,5,6)(17,18)(20,21)(25,26)(33,34)(39,40)/F:m/E:(1,2)(3,4,5,6)(17,18)(20,21)(25,26)(39,40)/CRV:42.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s16;s16;s17;s14s18;;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s28;w13;s15s19s20;s13;s32;d14;d15;;;s14s27;s12s36d39d40;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s30;s31;s32;s33;s35;s35;s36;/rC:3.4745,6.0181,0;4.3391,5.5156,0;2.604,5.5155,0;3.4715,4.013,0;-3.8969,3.5089,0;-3.8969,5.2439,0;4.342,4.5156,0;2.5981,4.5104,0;-4.3944,4.3764,0;-2.8917,3.5089,0;-2.8917,5.2439,0;-2.384,4.3764,0;5.2088,4.0168,0;1.852,1.3271,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.1444,5.3764,0;-6.1444,3.3764,0;-1.5267,3.1389,0;-3.2617,2.144,0;-3.2617,6.6089,0;-1.8968,6.9789,0;3.4807,1.9163,0;1.7321,4.0104,0;-6.1444,4.3764,0;-2.3942,2.6414,0;-2.3942,6.1114,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;2.1921,.3868,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;2.4963,2.0919,0;-.634,4.3764,0;3.4753,6.5181,0;4.7721,5.7656,0;2.1717,5.7668,0;3.473,3.513,0;-4.1475,3.0763,0;-4.1475,5.6766,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-5.6444,5.3764,0;-6.6444,5.3764,0;-6.1444,5.8764,0;-6.6444,3.3764,0;-5.6444,3.3764,0;-6.1444,2.8764,0;-1.7755,3.5726,0;-1.278,2.7051,0;-1.093,3.3876,0;-3.013,1.7102,0;-3.5105,2.5777,0;-3.6955,1.8953,0;-3.013,7.0426,0;-3.5105,6.1751,0;-3.6955,6.8576,0;-2.3305,7.2276,0;-1.463,6.7302,0;-1.6481,7.4127,0;3.5685,2.4085,0;3.3929,1.4241,0;3.973,1.8285,0;1.9821,3.5774,0;1.4821,4.4434,0;-6.6444,4.3764,0;-2.1455,2.2077,0;-1.9605,5.8627,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;
Duplicates	CHEMBL105875_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105875_s0_p0.sdf