CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106079_s0_p0 (6374)

Formula C₃₁H₄₆N₄O₃S

MW 554.79

InChIKey ORVQAEPSSZSIJP-BMUWRBRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.04

logP 7.6986

PSA 124.73

MR 165.182

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.1689

PM7_Total_Energy_ev -6237.13835

PM7_Electronic_Energy_ev -73639.09748

PM7_Dipole_Debye 4.0282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 493.29

PM7_COSMO_Volue_cubic_ang 732.48

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 2.678071801270417

OPENEYE_Name 3-[(2~{R})-3-(4-methyl-1-piperidyl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCC(CC2)C)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES C[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(=N)N

InChI 1/C31H46N4O3S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)39(37,38)34-28(31(36)35-13-11-22(7)12-14-35)16-23-9-8-10-24(15-23)30(32)33/h8-10,15,17-22,28,34H,11-14,16H2,1-7H3,(H3,32,33)/f/h32H,33H2

InChI_3D 1S/C31H46N4O3S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)39(37,38)34-28(31(36)35-13-11-22(7)12-14-35)16-23-9-8-10-24(15-23)30(32)33/h8-10,15,17-22,28,34H,11-14,16H2,1-7H3,(H3,32,33)/t28-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,20,1,3,2,15,16,17,18,4,27,5,6,28,29,30,19,8,7,9,10,11,31,12,13,14,32,34,35,33,36,37,38,39/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(32,33)(37,38)/F:m/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(37,38)/CRV:39.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;s15s16;s19;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;s14s17s18;s13;s31;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;/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;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-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;-.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;-1.366,3.3944,0;.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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-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;.067,4.8764,0;-.799,5.3764,0;-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;-1.116,2.9614,0;

Duplicates CHEMBL106079_s0_p0;CHEMBL145741_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.sdf

Formula	C₃₁H₄₆N₄O₃S
MW	554.79
InChIKey	ORVQAEPSSZSIJP-BMUWRBRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.04
logP	7.6986
PSA	124.73
MR	165.182
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.1689
PM7_Total_Energy_ev	-6237.13835
PM7_Electronic_Energy_ev	-73639.09748
PM7_Dipole_Debye	4.0282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	493.29
PM7_COSMO_Volue_cubic_ang	732.48
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	2.678071801270417
OPENEYE_Name	3-[(2~{R})-3-(4-methyl-1-piperidyl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCC(CC2)C)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	C[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(=N)N
InChI	1/C31H46N4O3S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)39(37,38)34-28(31(36)35-13-11-22(7)12-14-35)16-23-9-8-10-24(15-23)30(32)33/h8-10,15,17-22,28,34H,11-14,16H2,1-7H3,(H3,32,33)/f/h32H,33H2
InChI_3D	1S/C31H46N4O3S/c1-19(2)25-17-26(20(3)4)29(27(18-25)21(5)6)39(37,38)34-28(31(36)35-13-11-22(7)12-14-35)16-23-9-8-10-24(15-23)30(32)33/h8-10,15,17-22,28,34H,11-14,16H2,1-7H3,(H3,32,33)/t28-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,20,1,3,2,15,16,17,18,4,27,5,6,28,29,30,19,8,7,9,10,11,31,12,13,14,32,34,35,33,36,37,38,39/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(32,33)(37,38)/F:m/E:(1,2)(3,4,5,6)(11,12)(13,14)(17,18)(20,21)(26,27)(37,38)/CRV:39.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;;s15;s16;s15s16;s19;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;s14s17s18;s13;s31;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s32;s34;s34;s35;/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;0,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.1236,-1.3417,0;-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;-.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;-1.366,3.3944,0;.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;.7402,-1.6627,0;1.4446,-1.725,0;1.5069,-1.0206,0;-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;.067,4.8764,0;-.799,5.3764,0;-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;-1.116,2.9614,0;
Duplicates	CHEMBL106079_s0_p0;CHEMBL145741_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106079_s0_p0.sdf