CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110628_s0_p7 (11494)

Formula C₃₂H₄₈N₅O₄S

MW 598.82

InChIKey KIAURGGQAXXCJA-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 2

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 -32.59253

PM7_Total_Energy_ev -6862.93826

PM7_Electronic_Energy_ev -81419.66996

PM7_Dipole_Debye 23.4419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.882

PM7_LUMO_Energy_ev -4.35

PM7_COSMO_Area_square_ang 563.56

PM7_COSMO_Volue_cubic_ang 762.02

PM7_Electron_Affinity_ev 4.35

PM7_Ionization_Energy_ev 10.882

PM7_Energy_Gap_ev 6.532

PM7_Global_Hardness_ev 3.266

PM7_Global_Softness_ev 0.3061849357011635

PM7_Chemical_Potential_ev -7.616

PM7_Electronigativity_ev 7.616

PM7_Back_Donation_Energy_ev -0.8165

PM7_Electrophilicity_ev 8.879892222902633

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

SMILES c1cc(cc(c1)CC(C(=O)N2CCCC(C2)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]1CCCN(C1)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)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18H2,1-7H3,(H3,33,34)(H,35,38)/p+1/fC32H48N5O4S/h35H,33-34H2/q+1

InChI_3D 1S/C32H48N5O4S/c1-19(2)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18,33-34H2,1-7H3,(H,35,38)/t24-,28+/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,1,16,3,2,17,18,4,28,5,6,19,29,30,31,8,7,20,9,10,11,32,12,13,14,15,33,35,36,37,34,38,39,40,41,42/E:(1,2)(3,4,5,6)(16,17)(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;s16;;s14s17s19;;;;;;;;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: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;1.8525,.6702,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-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;3.4795,.0762,0;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;2.4945,-.0965,0;.366,4.3764,0;2.1954,1.6096,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;-.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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-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;3.5658,-.4163,0;3.972,.1626,0;3.3931,.5687,0;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;2.3231,-.5662,0;.616,4.8094,0;6.0734,5.0181,0;

Duplicates CHEMBL110628_s0_p7;CHEMBL343254_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.sdf

Formula	C₃₂H₄₈N₅O₄S
MW	598.82
InChIKey	KIAURGGQAXXCJA-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	2
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	-32.59253
PM7_Total_Energy_ev	-6862.93826
PM7_Electronic_Energy_ev	-81419.66996
PM7_Dipole_Debye	23.4419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.882
PM7_LUMO_Energy_ev	-4.35
PM7_COSMO_Area_square_ang	563.56
PM7_COSMO_Volue_cubic_ang	762.02
PM7_Electron_Affinity_ev	4.35
PM7_Ionization_Energy_ev	10.882
PM7_Energy_Gap_ev	6.532
PM7_Global_Hardness_ev	3.266
PM7_Global_Softness_ev	0.3061849357011635
PM7_Chemical_Potential_ev	-7.616
PM7_Electronigativity_ev	7.616
PM7_Back_Donation_Energy_ev	-0.8165
PM7_Electrophilicity_ev	8.879892222902633
OPENEYE_Name	[amino-[3-[(2~{R})-3-[(3~{S})-3-(methylcarbamoyl)-1-piperidyl]-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCC(C2)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]1CCCN(C1)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)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18H2,1-7H3,(H3,33,34)(H,35,38)/p+1/fC32H48N5O4S/h35H,33-34H2/q+1
InChI_3D	1S/C32H48N5O4S/c1-19(2)25-16-26(20(3)4)29(27(17-25)21(5)6)42(40,41)36-28(15-22-10-8-11-23(14-22)30(33)34)32(39)37-13-9-12-24(18-37)31(38)35-7/h8,10-11,14,16-17,19-21,24,28,36H,9,12-13,15,18,33-34H2,1-7H3,(H,35,38)/t24-,28+/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,1,16,3,2,17,18,4,28,5,6,19,29,30,31,8,7,20,9,10,11,32,12,13,14,15,33,35,36,37,34,38,39,40,41,42/E:(1,2)(3,4,5,6)(16,17)(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;s16;;s14s17s19;;;;;;;;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: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;1.8525,.6702,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-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;3.4795,.0762,0;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;2.4945,-.0965,0;.366,4.3764,0;2.1954,1.6096,0;-.866,3.5104,0;-.634,3.3764,0;-.634,5.3764,0;-.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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-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;3.5658,-.4163,0;3.972,.1626,0;3.3931,.5687,0;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;2.3231,-.5662,0;.616,4.8094,0;6.0734,5.0181,0;
Duplicates	CHEMBL110628_s0_p7;CHEMBL343254_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110628_s0_p7.sdf