CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108354_s0_p7 (8919)

Formula C₃₂H₄₈N₅O₄S

MW 598.82

InChIKey ZTMCOILKCNNJAN-RXVFFNJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 90

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 92

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 7.0298

PSA 156

MR 173.953

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.13466

PM7_Total_Energy_ev -6862.78154

PM7_Electronic_Energy_ev -83094.20931

PM7_Dipole_Debye 18.72782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.088

PM7_LUMO_Energy_ev -4.531

PM7_COSMO_Area_square_ang 526.8

PM7_COSMO_Volue_cubic_ang 765.88

PM7_Electron_Affinity_ev 4.531

PM7_Ionization_Energy_ev 11.088

PM7_Energy_Gap_ev 6.557

PM7_Global_Hardness_ev 3.2785

PM7_Global_Softness_ev 0.30501753850846425

PM7_Chemical_Potential_ev -7.8095

PM7_Electronigativity_ev 7.8095

PM7_Back_Donation_Energy_ev -0.819625

PM7_Electrophilicity_ev 9.301249084947385

OPENEYE_Name [amino-[3-[(2~{R})-3-[4-(methylcarbamoyl)-1-piperidyl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)CC(C(=O)N2CCC(CC2)C(=O)NC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N

Canonical_SMILES CNC(=O)[C@@H]1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=[NH2])N

InChI 1/C32H47N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(40,41)36-28(16-22-9-8-10-24(15-22)30(33)34)32(39)37-13-11-23(12-14-37)31(38)35-7/h8-10,15,17-21,23,28,36H,11-14,16H2,1-7H3,(H3,33,34)(H,35,38)/p+1/fC32H48N5O4S/h35H,33-34H2/q+1

InChI_3D 1S/C32H48N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(40,41)36-28(16-22-9-8-10-24(15-22)30(33)34)32(39)37-13-11-23(12-14-37)31(38)35-7/h8-10,15,17-21,23,28,36H,11-14,16,33-34H2,1-7H3,(H,35,38)/t28-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,1,3,2,16,17,18,19,4,28,5,6,29,30,31,8,20,7,9,10,11,32,12,13,14,15,33,35,36,37,34,38,39,40,41,42/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(33,34)(40,41)/F:m/E:m/CRV:42.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;s14s16s17;;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s28;d13;s15s18s19;s13;s14s27;s32;d14;d15;;;s12s37d40d41;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;s37;s33;/rC:1.6417,6.8689,0;1.1392,7.7335,0;1.1391,5.9984,0;-.3635,6.8659,0;-5.6289,2.5269,0;-5.6289,4.2619,0;.1391,7.7364,0;.134,5.9925,0;-6.1264,3.3944,0;-4.6237,2.5269,0;-4.6237,4.2619,0;-4.116,3.3944,0;-.3596,8.6032,0;1.1236,-1.3417,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.8764,4.3944,0;-7.8764,2.3944,0;-4.6207,.5113,0;-3.2558,.1413,0;-4.9938,5.6268,0;-3.6288,5.9969,0;1.4227,-3.0477,0;-.366,5.1264,0;-7.8764,3.3944,0;-3.7532,1.0088,0;-4.1263,5.1294,0;-.866,4.2604,0;.1417,9.4685,0;0,2.0104,0;-1.3596,8.6046,0;.7807,-2.281,0;-1.366,3.3944,0;2.1086,-1.169,0;.866,4.2604,0;-2.366,2.3944,0;-2.366,4.3944,0;-2.366,3.3944,0;2.1417,6.8696,0;1.3892,8.1665,0;1.3904,5.5661,0;-.8635,6.8674,0;-5.8796,2.0942,0;-5.8796,4.6945,0;-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;1.3597,1.4149,0;-.321,-.3833,0;-8.3764,4.3944,0;-7.3764,4.3944,0;-7.8764,4.8944,0;-7.3764,2.3944,0;-8.3764,2.3944,0;-7.8764,1.8944,0;-4.8694,.9451,0;-4.372,.0776,0;-5.0544,.2626,0;-3.6895,-.1075,0;-3.007,-.2925,0;-2.822,.39,0;-4.7451,6.0606,0;-5.2425,5.1931,0;-5.4275,5.8755,0;-3.1951,5.7481,0;-4.0626,6.2456,0;-3.3801,6.4306,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-.799,5.3764,0;.067,4.8764,0;-8.3764,3.3944,0;-3.3195,1.2575,0;-3.6925,4.8807,0;-1.299,4.5104,0;-.1077,9.9018,0;-1.6102,8.172,0;-1.609,9.038,0;.2882,-2.3674,0;-1.116,2.9614,0;.6417,9.4677,0;

Duplicates CHEMBL108354_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.sdf

Formula	C₃₂H₄₈N₅O₄S
MW	598.82
InChIKey	ZTMCOILKCNNJAN-RXVFFNJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	90
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	92
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	7.0298
PSA	156
MR	173.953
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.13466
PM7_Total_Energy_ev	-6862.78154
PM7_Electronic_Energy_ev	-83094.20931
PM7_Dipole_Debye	18.72782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.088
PM7_LUMO_Energy_ev	-4.531
PM7_COSMO_Area_square_ang	526.8
PM7_COSMO_Volue_cubic_ang	765.88
PM7_Electron_Affinity_ev	4.531
PM7_Ionization_Energy_ev	11.088
PM7_Energy_Gap_ev	6.557
PM7_Global_Hardness_ev	3.2785
PM7_Global_Softness_ev	0.30501753850846425
PM7_Chemical_Potential_ev	-7.8095
PM7_Electronigativity_ev	7.8095
PM7_Back_Donation_Energy_ev	-0.819625
PM7_Electrophilicity_ev	9.301249084947385
OPENEYE_Name	[amino-[3-[(2~{R})-3-[4-(methylcarbamoyl)-1-piperidyl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCC(CC2)C(=O)NC)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])N
Canonical_SMILES	CNC(=O)[C@@H]1CCN(CC1)C(=O)[C@H](NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc1cccc(c1)C(=[NH2])N
InChI	1/C32H47N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(40,41)36-28(16-22-9-8-10-24(15-22)30(33)34)32(39)37-13-11-23(12-14-37)31(38)35-7/h8-10,15,17-21,23,28,36H,11-14,16H2,1-7H3,(H3,33,34)(H,35,38)/p+1/fC32H48N5O4S/h35H,33-34H2/q+1
InChI_3D	1S/C32H48N5O4S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)42(40,41)36-28(16-22-9-8-10-24(15-22)30(33)34)32(39)37-13-11-23(12-14-37)31(38)35-7/h8-10,15,17-21,23,28,36H,11-14,16,33-34H2,1-7H3,(H,35,38)/t28-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,1,3,2,16,17,18,19,4,28,5,6,29,30,31,8,20,7,9,10,11,32,12,13,14,15,33,35,36,37,34,38,39,40,41,42/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(33,34)(40,41)/F:m/E:m/CRV:42.6/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;;s16;s17;s14s16s17;;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s15s28;d13;s15s18s19;s13;s14s27;s32;d14;d15;;;s12s37d40d41;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;s37;s33;/rC:1.6417,6.8689,0;1.1392,7.7335,0;1.1391,5.9984,0;-.3635,6.8659,0;-5.6289,2.5269,0;-5.6289,4.2619,0;.1391,7.7364,0;.134,5.9925,0;-6.1264,3.3944,0;-4.6237,2.5269,0;-4.6237,4.2619,0;-4.116,3.3944,0;-.3596,8.6032,0;1.1236,-1.3417,0;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-7.8764,4.3944,0;-7.8764,2.3944,0;-4.6207,.5113,0;-3.2558,.1413,0;-4.9938,5.6268,0;-3.6288,5.9969,0;1.4227,-3.0477,0;-.366,5.1264,0;-7.8764,3.3944,0;-3.7532,1.0088,0;-4.1263,5.1294,0;-.866,4.2604,0;.1417,9.4685,0;0,2.0104,0;-1.3596,8.6046,0;.7807,-2.281,0;-1.366,3.3944,0;2.1086,-1.169,0;.866,4.2604,0;-2.366,2.3944,0;-2.366,4.3944,0;-2.366,3.3944,0;2.1417,6.8696,0;1.3892,8.1665,0;1.3904,5.5661,0;-.8635,6.8674,0;-5.8796,2.0942,0;-5.8796,4.6945,0;-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;1.3597,1.4149,0;-.321,-.3833,0;-8.3764,4.3944,0;-7.3764,4.3944,0;-7.8764,4.8944,0;-7.3764,2.3944,0;-8.3764,2.3944,0;-7.8764,1.8944,0;-4.8694,.9451,0;-4.372,.0776,0;-5.0544,.2626,0;-3.6895,-.1075,0;-3.007,-.2925,0;-2.822,.39,0;-4.7451,6.0606,0;-5.2425,5.1931,0;-5.4275,5.8755,0;-3.1951,5.7481,0;-4.0626,6.2456,0;-3.3801,6.4306,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-.799,5.3764,0;.067,4.8764,0;-8.3764,3.3944,0;-3.3195,1.2575,0;-3.6925,4.8807,0;-1.299,4.5104,0;-.1077,9.9018,0;-1.6102,8.172,0;-1.609,9.038,0;.2882,-2.3674,0;-1.116,2.9614,0;.6417,9.4677,0;
Duplicates	CHEMBL108354_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108354_s0_p7.sdf