CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107203_s0_p7 (7661)

Formula C₃₁H₄₇N₄O₃S

MW 555.8

InChIKey QGYPULFQPNULSG-XKBDTWAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 8.0569

PSA 126.9

MR 166.145

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.16478

PM7_Total_Energy_ev -6244.5311

PM7_Electronic_Energy_ev -72733.07846

PM7_Dipole_Debye 25.80799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.099

PM7_LUMO_Energy_ev -4.704

PM7_COSMO_Area_square_ang 513.08

PM7_COSMO_Volue_cubic_ang 733.76

PM7_Electron_Affinity_ev 4.704

PM7_Ionization_Energy_ev 11.099

PM7_Energy_Gap_ev 6.395

PM7_Global_Hardness_ev 3.1975

PM7_Global_Softness_ev 0.3127443315089914

PM7_Chemical_Potential_ev -7.9015

PM7_Electronigativity_ev 7.9015

PM7_Back_Donation_Energy_ev -0.799375

PM7_Electrophilicity_ev 9.762893236903832

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

SMILES c1cc(cc(c1)CC(C(=O)N2CCCCCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])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(=[NH2])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)/p+1/fC31H47N4O3S/h32-33H2/q+1

InChI_3D 1S/C31H47N4O3S/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,7-10,14-15,17,32-33H2,1-6H3/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:m/CRV:39.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;d13;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;s32;/rC:.728,7.918,0;1.7279,7.9034,0;.2152,7.0534,0;1.7075,6.1684,0;-5.1007,2.7764,0;-5.0804,4.5113,0;2.2203,7.0329,0;.7024,6.1742,0;-5.588,3.6496,0;-4.0956,2.7646,0;-4.0752,4.4995,0;-3.5777,3.6261,0;3.9702,7.015,0;.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;4.4613,6.1439,0;.5218,2.194,0;4.4791,7.8758,0;-.8279,3.5939,0;1.4141,4.4337,0;-1.8396,2.6057,0;-1.8161,4.6055,0;-1.8279,3.6056,0;.4837,8.3543,0;1.983,8.3334,0;-.2847,7.0607,0;1.9537,5.7332,0;-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;4.9613,6.1387,0;4.2335,8.3114,0;4.979,7.8707,0;-.583,3.158,0;4.2069,5.7135,0;

Duplicates CHEMBL107203_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.sdf

Formula	C₃₁H₄₇N₄O₃S
MW	555.8
InChIKey	QGYPULFQPNULSG-XKBDTWAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	8.0569
PSA	126.9
MR	166.145
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.16478
PM7_Total_Energy_ev	-6244.5311
PM7_Electronic_Energy_ev	-72733.07846
PM7_Dipole_Debye	25.80799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.099
PM7_LUMO_Energy_ev	-4.704
PM7_COSMO_Area_square_ang	513.08
PM7_COSMO_Volue_cubic_ang	733.76
PM7_Electron_Affinity_ev	4.704
PM7_Ionization_Energy_ev	11.099
PM7_Energy_Gap_ev	6.395
PM7_Global_Hardness_ev	3.1975
PM7_Global_Softness_ev	0.3127443315089914
PM7_Chemical_Potential_ev	-7.9015
PM7_Electronigativity_ev	7.9015
PM7_Back_Donation_Energy_ev	-0.799375
PM7_Electrophilicity_ev	9.762893236903832
OPENEYE_Name	[amino-[3-[(2~{R})-3-(azepan-1-yl)-3-oxo-2-[(2,4,6-triisopropylphenyl)sulfonylamino]propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCCCCC2)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)C(=[NH2+])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(=[NH2])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)/p+1/fC31H47N4O3S/h32-33H2/q+1
InChI_3D	1S/C31H47N4O3S/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,7-10,14-15,17,32-33H2,1-6H3/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:m/CRV:39.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5s6;s5;d6;d10s11;s7;;;s15;s15;s16;s17;s18;;;;;;;s8;s9s21s22;s10s23s24;s11s25s26;s14s27;d13;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;s32;/rC:.728,7.918,0;1.7279,7.9034,0;.2152,7.0534,0;1.7075,6.1684,0;-5.1007,2.7764,0;-5.0804,4.5113,0;2.2203,7.0329,0;.7024,6.1742,0;-5.588,3.6496,0;-4.0956,2.7646,0;-4.0752,4.4995,0;-3.5777,3.6261,0;3.9702,7.015,0;.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;4.4613,6.1439,0;.5218,2.194,0;4.4791,7.8758,0;-.8279,3.5939,0;1.4141,4.4337,0;-1.8396,2.6057,0;-1.8161,4.6055,0;-1.8279,3.6056,0;.4837,8.3543,0;1.983,8.3334,0;-.2847,7.0607,0;1.9537,5.7332,0;-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;4.9613,6.1387,0;4.2335,8.3114,0;4.979,7.8707,0;-.583,3.158,0;4.2069,5.7135,0;
Duplicates	CHEMBL107203_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107203_s0_p7.sdf