CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180533 (96349)

Formula C₂₄H₃₄N₄O₆S

MW 506.62

InChIKey YUNQMQLWOOVHKI-PLJOYGPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.8

logP 4.2378

PSA 153.29

MR 134.468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.36603

PM7_Total_Energy_ev -6101.99772

PM7_Electronic_Energy_ev -59673.27599

PM7_Dipole_Debye 6.83246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 468.19

PM7_COSMO_Volue_cubic_ang 612.96

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -5.0955

PM7_Electronigativity_ev 5.0955

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.825565377081293

OPENEYE_Name 4-ethyl-~{N}-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-2~{H}-pyrrole-1-carboxamide

SMILES c1cc(ccc1CCNC(=O)N2C(=O)C(=C(C2)C)CC)S(=O)(=O)NC(=O)NC3CCC(CC3)CO

Canonical_SMILES OC[C@@H]1CC[C@@H](CC1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)N1CC(=C(C1=O)CC)C

InChI 1/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)/f/h25-27H

InChI_3D 1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)/t18-,19+

AuxInfo 1/1/N:20,19,22,13,14,1,2,15,16,3,4,21,24,12,23,8,5,17,18,6,7,9,11,10,26,27,28,25,34,29,31,30,32,33,35/E:(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:35.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;;;s13;s14;s13s14;s15s16;s8;;s5;s7s20;s17;s21;s9s10s12;s10s24;s11s18;s11;d9;d10;d11;;;s23;s6s28d32d33;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;s34;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-1.245,10.5503,0;1.3133,.9518,0;-2.4649,14.1413,0;-4.0956,13.5486,0;-2.1216,13.1965,0;-3.7522,12.6038,0;-3.4502,14.3125,0;-2.7634,12.423,0;1.5883,-.8097,0;-1.1777,-1.6165,0;-.3706,5.0413,0;-.5888,-.8082,0;-4.9645,15.1896,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;-1.2466,11.5503,0;-.3782,10.0517,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.1103,10.049,0;-1.3767,9.0501,0;.6233,9.0532,0;-5.8298,15.6908,0;-.3767,9.0517,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4657,14.6413,0;-1.9726,14.2283,0;-4.5289,13.2992,0;-4.416,13.9324,0;-1.6889,13.4472,0;-1.7988,12.8146,0;-3.7544,12.1038,0;-4.2448,12.5182,0;-3.2794,14.7824,0;-2.9356,11.9536,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.4721,-2.0206,0;.1294,5.042,0;-.8706,5.0405,0;-.993,-.5138,0;-.1847,-1.1027,0;-5.2151,14.757,0;-4.7139,15.6223,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;-.8139,11.801,0;.0544,10.3023,0;-6.2632,15.4414,0;

Duplicates ChEBI180533

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.sdf

Formula	C₂₄H₃₄N₄O₆S
MW	506.62
InChIKey	YUNQMQLWOOVHKI-PLJOYGPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.8
logP	4.2378
PSA	153.29
MR	134.468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.36603
PM7_Total_Energy_ev	-6101.99772
PM7_Electronic_Energy_ev	-59673.27599
PM7_Dipole_Debye	6.83246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	468.19
PM7_COSMO_Volue_cubic_ang	612.96
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-5.0955
PM7_Electronigativity_ev	5.0955
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.825565377081293
OPENEYE_Name	4-ethyl-~{N}-[2-[4-[[4-(hydroxymethyl)cyclohexyl]carbamoylsulfamoyl]phenyl]ethyl]-3-methyl-5-oxo-2~{H}-pyrrole-1-carboxamide
SMILES	c1cc(ccc1CCNC(=O)N2C(=O)C(=C(C2)C)CC)S(=O)(=O)NC(=O)NC3CCC(CC3)CO
Canonical_SMILES	OC[C@@H]1CC[C@@H](CC1)NC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)N1CC(=C(C1=O)CC)C
InChI	1/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)/f/h25-27H
InChI_3D	1S/C24H34N4O6S/c1-3-21-16(2)14-28(22(21)30)24(32)25-13-12-17-6-10-20(11-7-17)35(33,34)27-23(31)26-19-8-4-18(15-29)5-9-19/h6-7,10-11,18-19,29H,3-5,8-9,12-15H2,1-2H3,(H,25,32)(H2,26,27,31)/t18-,19+
AuxInfo	1/1/N:20,19,22,13,14,1,2,15,16,3,4,21,24,12,23,8,5,17,18,6,7,9,11,10,26,27,28,25,34,29,31,30,32,33,35/E:(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:35.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;;;s13;s14;s13s14;s15s16;s8;;s5;s7s20;s17;s21;s9s10s12;s10s24;s11s18;s11;d9;d10;d11;;;s23;s6s28d32d33;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;s34;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-1.245,10.5503,0;1.3133,.9518,0;-2.4649,14.1413,0;-4.0956,13.5486,0;-2.1216,13.1965,0;-3.7522,12.6038,0;-3.4502,14.3125,0;-2.7634,12.423,0;1.5883,-.8097,0;-1.1777,-1.6165,0;-.3706,5.0413,0;-.5888,-.8082,0;-4.9645,15.1896,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;-1.2466,11.5503,0;-.3782,10.0517,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.1103,10.049,0;-1.3767,9.0501,0;.6233,9.0532,0;-5.8298,15.6908,0;-.3767,9.0517,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4657,14.6413,0;-1.9726,14.2283,0;-4.5289,13.2992,0;-4.416,13.9324,0;-1.6889,13.4472,0;-1.7988,12.8146,0;-3.7544,12.1038,0;-4.2448,12.5182,0;-3.2794,14.7824,0;-2.9356,11.9536,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.4721,-2.0206,0;.1294,5.042,0;-.8706,5.0405,0;-.993,-.5138,0;-.1847,-1.1027,0;-5.2151,14.757,0;-4.7139,15.6223,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;-.8139,11.801,0;.0544,10.3023,0;-6.2632,15.4414,0;
Duplicates	ChEBI180533
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180533.sdf