CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107203_s0_p0 (7660)

Formula C₃₁H₄₆N₄O₃S

MW 554.79

InChIKey QGYPULFQPNULSG-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 5.28

logP 7.8427

PSA 124.73

MR 165.182

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.1492

PM7_Total_Energy_ev -6236.90346

PM7_Electronic_Energy_ev -73182.95011

PM7_Dipole_Debye 3.97483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 497.46

PM7_COSMO_Volue_cubic_ang 733.87

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 8.709

PM7_Global_Hardness_ev 4.3545

PM7_Global_Softness_ev 0.22964749110115973

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.088625

PM7_Electrophilicity_ev 2.6416824262257435

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

SMILES c1cc(cc(c1)CC(C(=O)N2CCCCCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N

Canonical_SMILES CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCCCC1)Cc1cccc(c1)C(=N)N)C

InChI 1/C31H46N4O3S/c1-20(2)25-18-26(21(3)4)29(27(19-25)22(5)6)39(37,38)34-28(31(36)35-14-9-7-8-10-15-35)17-23-12-11-13-24(16-23)30(32)33/h11-13,16,18-22,28,34H,7-10,14-15,17H2,1-6H3,(H3,32,33)/f/h32H,33H2

InChI_3D 1S/C31H46N4O3S/c1-20(2)25-18-26(21(3)4)29(27(19-25)22(5)6)39(37,38)34-28(31(36)35-14-9-7-8-10-15-35)17-23-12-11-13-24(16-23)30(32)33/h11-13,16,18-22,28,34H,7-10,14-15,17H2,1-6H3,(H3,32,33)/t28-/m1/s1

AuxInfo 1/1/N:21,22,23,24,25,26,15,16,17,18,1,3,2,19,20,4,27,5,6,28,29,30,8,7,9,10,11,31,12,13,14,32,34,35,33,36,37,38,39/E:(1,2)(3,4,5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(26,27)(32,33)(37,38)/F:m/E:(1,2)(3,4,5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(26,27)(37,38)/CRV:39.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;s14s19s20;s13;s31;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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:2.2203,7.0329,0;1.7279,7.9034,0;1.7075,6.1684,0;.2152,7.0534,0;-5.1007,2.7764,0;-5.0804,4.5113,0;.728,7.918,0;.7024,6.1742,0;-5.588,3.6496,0;-4.0956,2.7646,0;-4.0752,4.4995,0;-3.5777,3.6261,0;.2395,8.7905,0;.5423,3.9439,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-7.3262,4.6701,0;-7.3496,2.6702,0;-4.1161,.7491,0;-2.7556,.3631,0;-4.0486,6.5149,0;-2.6794,6.8689,0;.1923,5.3141,0;-7.3379,3.6701,0;-3.2429,1.2364,0;-3.187,6.0073,0;-.3178,4.454,0;-.7605,8.8037,0;.5218,2.194,0;.7508,9.6499,0;-.8279,3.5939,0;1.4141,4.4337,0;-1.8396,2.6057,0;-1.8161,4.6055,0;-1.8279,3.6056,0;2.7203,7.0278,0;1.983,8.3334,0;1.9537,5.7332,0;-.2847,7.0607,0;-5.3564,2.3467,0;-5.3259,4.9468,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-6.8262,4.6642,0;-7.8261,4.6759,0;-7.3203,5.17,0;-7.8496,2.6761,0;-6.8496,2.6644,0;-7.3554,2.1702,0;-3.8725,.3125,0;-4.3598,1.1858,0;-4.5528,.5055,0;-2.319,.6067,0;-3.1923,.1195,0;-2.512,-.0735,0;-3.7948,6.9457,0;-4.3024,6.0841,0;-4.4794,6.7687,0;-3.1102,7.1227,0;-2.4256,7.2997,0;-2.2486,6.6151,0;.6224,5.059,0;-.2378,5.5692,0;-7.8378,3.676,0;-2.8062,1.48,0;-2.7562,5.7535,0;-.7479,4.709,0;-1.0047,9.24,0;1.2508,9.6433,0;.5065,10.0862,0;-.583,3.158,0;

Duplicates CHEMBL107203_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.sdf

Formula	C₃₁H₄₆N₄O₃S
MW	554.79
InChIKey	QGYPULFQPNULSG-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	5.28
logP	7.8427
PSA	124.73
MR	165.182
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.1492
PM7_Total_Energy_ev	-6236.90346
PM7_Electronic_Energy_ev	-73182.95011
PM7_Dipole_Debye	3.97483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	497.46
PM7_COSMO_Volue_cubic_ang	733.87
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	8.709
PM7_Global_Hardness_ev	4.3545
PM7_Global_Softness_ev	0.22964749110115973
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.088625
PM7_Electrophilicity_ev	2.6416824262257435
OPENEYE_Name	3-[(2~{R})-3-(azepan-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCCCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=N)N
Canonical_SMILES	CC(c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](C(=O)N1CCCCCC1)Cc1cccc(c1)C(=N)N)C
InChI	1/C31H46N4O3S/c1-20(2)25-18-26(21(3)4)29(27(19-25)22(5)6)39(37,38)34-28(31(36)35-14-9-7-8-10-15-35)17-23-12-11-13-24(16-23)30(32)33/h11-13,16,18-22,28,34H,7-10,14-15,17H2,1-6H3,(H3,32,33)/f/h32H,33H2
InChI_3D	1S/C31H46N4O3S/c1-20(2)25-18-26(21(3)4)29(27(19-25)22(5)6)39(37,38)34-28(31(36)35-14-9-7-8-10-15-35)17-23-12-11-13-24(16-23)30(32)33/h11-13,16,18-22,28,34H,7-10,14-15,17H2,1-6H3,(H3,32,33)/t28-/m1/s1
AuxInfo	1/1/N:21,22,23,24,25,26,15,16,17,18,1,3,2,19,20,4,27,5,6,28,29,30,8,7,9,10,11,31,12,13,14,32,34,35,33,36,37,38,39/E:(1,2)(3,4,5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(26,27)(32,33)(37,38)/F:m/E:(1,2)(3,4,5,6)(7,8)(9,10)(14,15)(18,19)(21,22)(26,27)(37,38)/CRV:39.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;w13;s14s19s20;s13;s31;d14;;;s12s35d37d38;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;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:2.2203,7.0329,0;1.7279,7.9034,0;1.7075,6.1684,0;.2152,7.0534,0;-5.1007,2.7764,0;-5.0804,4.5113,0;.728,7.918,0;.7024,6.1742,0;-5.588,3.6496,0;-4.0956,2.7646,0;-4.0752,4.4995,0;-3.5777,3.6261,0;.2395,8.7905,0;.5423,3.9439,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-7.3262,4.6701,0;-7.3496,2.6702,0;-4.1161,.7491,0;-2.7556,.3631,0;-4.0486,6.5149,0;-2.6794,6.8689,0;.1923,5.3141,0;-7.3379,3.6701,0;-3.2429,1.2364,0;-3.187,6.0073,0;-.3178,4.454,0;-.7605,8.8037,0;.5218,2.194,0;.7508,9.6499,0;-.8279,3.5939,0;1.4141,4.4337,0;-1.8396,2.6057,0;-1.8161,4.6055,0;-1.8279,3.6056,0;2.7203,7.0278,0;1.983,8.3334,0;1.9537,5.7332,0;-.2847,7.0607,0;-5.3564,2.3467,0;-5.3259,4.9468,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-6.8262,4.6642,0;-7.8261,4.6759,0;-7.3203,5.17,0;-7.8496,2.6761,0;-6.8496,2.6644,0;-7.3554,2.1702,0;-3.8725,.3125,0;-4.3598,1.1858,0;-4.5528,.5055,0;-2.319,.6067,0;-3.1923,.1195,0;-2.512,-.0735,0;-3.7948,6.9457,0;-4.3024,6.0841,0;-4.4794,6.7687,0;-3.1102,7.1227,0;-2.4256,7.2997,0;-2.2486,6.6151,0;.6224,5.059,0;-.2378,5.5692,0;-7.8378,3.676,0;-2.8062,1.48,0;-2.7562,5.7535,0;-.7479,4.709,0;-1.0047,9.24,0;1.2508,9.6433,0;.5065,10.0862,0;-.583,3.158,0;
Duplicates	CHEMBL107203_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p0.sdf