CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103606_s0_p7_t0 (3713)

Formula C₃₃H₃₈ClN₄O₄S

MW 622.2

InChIKey PEEGNLVWOTZLNY-KNISUBDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 6.3548

PSA 99.61

MR 184.813

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.54366

PM7_Total_Energy_ev -6930.00067

PM7_Electronic_Energy_ev -75240.15475

PM7_Dipole_Debye 7.00452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.333

PM7_LUMO_Energy_ev -3.508

PM7_COSMO_Area_square_ang 556.09

PM7_COSMO_Volue_cubic_ang 735.62

PM7_Electron_Affinity_ev 3.508

PM7_Ionization_Energy_ev 11.333

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -7.4205

PM7_Electronigativity_ev 7.4205

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 7.036909936102236

OPENEYE_Name (5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidin-1-ium]-1'-yl]butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C

InChI 1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/p+1/fC33H38ClN4O4S/h35-36H/q+1

InChI_3D 1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/p+1/t26-,29+/m0/s1

AuxInfo 1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,21,22,31,23,24,29,13,32,25,15,16,33,18,14,26,17,19,20,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;;s15s26;;s30;;s16s30s32;s20s26;s17s25;s19s20s32;s23s24s31;d19;d20;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;/rC:-4.6566,-.9816,0;1.7043,-7.5967,0;-4.5543,.0132,0;-3.8496,-1.5723,0;1.9451,-8.5673,0;4.2973,.9928,0;2.4245,-6.9029,0;-3.6357,.4215,0;-2.931,-1.164,0;3.4901,.4024,0;2.9061,-8.844,0;5.2157,.5843,0;4.5105,-1.0009,0;3.3854,-7.1796,0;-2.8195,-.165,0;3.5921,-.5924,0;3.6262,-8.1502,0;5.327,-.4147,0;;1.3131,.9519,0;5.1333,-6.2133,0;3.4057,-6.0905,0;5.2042,-5.2158,0;3.4765,-5.0931,0;4.9994,-7.2943,0;-.3065,.9519,0;4.2341,-6.6507,0;5.6816,-9.9184,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;4.6237,-8.2211,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;4.304,-9.5987,0;6.0013,-8.5408,0;5.1526,-9.0697,0;6.2406,-.8211,0;-5.1135,-1.1847,0;1.2238,-7.4584,0;-4.959,.3067,0;-3.9029,-2.0694,0;1.5851,-8.9142,0;4.2441,1.49,0;2.304,-6.4176,0;-3.5846,.9188,0;-2.5276,-1.4593,0;3.0333,.6057,0;3.0265,-9.3293,0;5.6192,.8795,0;4.5614,-1.4983,0;5.6307,-6.1616,0;5.2706,-6.6941,0;3.2018,-6.5471,0;2.9206,-5.969,0;5.4081,-4.7593,0;5.6893,-5.3374,0;2.9792,-5.1447,0;3.3393,-4.6123,0;5.2794,-6.8801,0;5.4406,-7.5296,0;-.5571,1.3846,0;6.1059,-9.6539,0;5.2573,-10.1829,0;5.9461,-10.3427,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3571,-2.7225,0;3.1668,-2.1356,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.7703,-1.9128,0;.4999,2.0426,0;4.7236,-4.2964,0;

Duplicates CHEMBL103606_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.sdf

Formula	C₃₃H₃₈ClN₄O₄S
MW	622.2
InChIKey	PEEGNLVWOTZLNY-KNISUBDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	6.3548
PSA	99.61
MR	184.813
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.54366
PM7_Total_Energy_ev	-6930.00067
PM7_Electronic_Energy_ev	-75240.15475
PM7_Dipole_Debye	7.00452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.333
PM7_LUMO_Energy_ev	-3.508
PM7_COSMO_Area_square_ang	556.09
PM7_COSMO_Volue_cubic_ang	735.62
PM7_Electron_Affinity_ev	3.508
PM7_Ionization_Energy_ev	11.333
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-7.4205
PM7_Electronigativity_ev	7.4205
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	7.036909936102236
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidin-1-ium]-1'-yl]butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C
InChI	1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/p+1/fC33H38ClN4O4S/h35-36H/q+1
InChI_3D	1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/p+1/t26-,29+/m0/s1
AuxInfo	1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,21,22,31,23,24,29,13,32,25,15,16,33,18,14,26,17,19,20,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;;s15s26;;s30;;s16s30s32;s20s26;s17s25;s19s20s32;s23s24s31;d19;d20;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;/rC:-4.6566,-.9816,0;1.7043,-7.5967,0;-4.5543,.0132,0;-3.8496,-1.5723,0;1.9451,-8.5673,0;4.2973,.9928,0;2.4245,-6.9029,0;-3.6357,.4215,0;-2.931,-1.164,0;3.4901,.4024,0;2.9061,-8.844,0;5.2157,.5843,0;4.5105,-1.0009,0;3.3854,-7.1796,0;-2.8195,-.165,0;3.5921,-.5924,0;3.6262,-8.1502,0;5.327,-.4147,0;;1.3131,.9519,0;5.1333,-6.2133,0;3.4057,-6.0905,0;5.2042,-5.2158,0;3.4765,-5.0931,0;4.9994,-7.2943,0;-.3065,.9519,0;4.2341,-6.6507,0;5.6816,-9.9184,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;4.6237,-8.2211,0;1.0014,0,0;4.3758,-4.6557,0;-.5889,-.8082,0;2.2646,1.2597,0;4.304,-9.5987,0;6.0013,-8.5408,0;5.1526,-9.0697,0;6.2406,-.8211,0;-5.1135,-1.1847,0;1.2238,-7.4584,0;-4.959,.3067,0;-3.9029,-2.0694,0;1.5851,-8.9142,0;4.2441,1.49,0;2.304,-6.4176,0;-3.5846,.9188,0;-2.5276,-1.4593,0;3.0333,.6057,0;3.0265,-9.3293,0;5.6192,.8795,0;4.5614,-1.4983,0;5.6307,-6.1616,0;5.2706,-6.6941,0;3.2018,-6.5471,0;2.9206,-5.969,0;5.4081,-4.7593,0;5.6893,-5.3374,0;2.9792,-5.1447,0;3.3393,-4.6123,0;5.2794,-6.8801,0;5.4406,-7.5296,0;-.5571,1.3846,0;6.1059,-9.6539,0;5.2573,-10.1829,0;5.9461,-10.3427,0;-2.1087,.698,0;-1.7026,-.2158,0;2.3571,-2.7225,0;3.1668,-2.1356,0;3.7537,-2.9453,0;2.944,-3.5322,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.7703,-1.9128,0;.4999,2.0426,0;4.7236,-4.2964,0;
Duplicates	CHEMBL103606_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p7_t0.sdf