CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184398 (99127)

Formula C₃₁H₃₃N₃O₇S

MW 591.68

InChIKey HZAQOSFFIGVMDH-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.91

logP 6.6534

PSA 144.34

MR 158.978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.59256

PM7_Total_Energy_ev -7055.37249

PM7_Electronic_Energy_ev -68535.29677

PM7_Dipole_Debye 9.10916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.232

PM7_LUMO_Energy_ev -0.565

PM7_COSMO_Area_square_ang 577.11

PM7_COSMO_Volue_cubic_ang 678.43

PM7_Electron_Affinity_ev 0.565

PM7_Ionization_Energy_ev 8.232

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.3985

PM7_Electronigativity_ev 4.3985

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.5233862332072516

OPENEYE_Name cyclopentyl ~{N}-[1-(hydroxymethyl)-3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]indol-5-yl]carbamate

SMILES c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)CO

Canonical_SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)CO)C(=O)NS(=O)(=O)c1ccccc1C

InChI 1/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)/f/h32-33H

InChI_3D 1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)

AuxInfo 1/1/N:28,29,1,23,24,2,4,25,26,8,5,3,7,6,30,10,9,11,31,15,14,13,16,18,27,12,17,19,20,21,22,33,34,32,39,35,36,37,38,40,41,42/E:(4,5)(8,9)(38,39)/F:m/E:m/CRV:42.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;;s23;s23;s24;s25s26;s15;;s14s16;;s11s17s31;s18s22;s21;d21;d22;;;s31;s19s29;s22s27;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s33;s34;s39;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-1.732,-.0025,0;-5.5137,-.4421,0;-5.725,.537,0;-4.5177,-.5459,0;-4.8557,1.0403,0;-4.1142,.3691,0;8.0103,-6.08,0;.9912,-3.4996,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;-1.7335,.9975,0;4.5954,-6.5351,0;6.4948,-5.9088,0;3.3118,3.219,0;1.6582,-2.7545,0;-2.5974,-.5038,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;-6.0109,-.4955,0;-5.5129,-.9421,0;-5.9292,.9934,0;-6.2002,.3813,0;-4.6209,-1.0352,0;-4.0418,-.6992,0;-4.4837,1.3744,0;-5.1496,1.4448,0;-3.82,.7734,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.5273,2.4225,0;3.4783,2.1135,0;-.8646,-1.0013,0;5.5649,-4.8992,0;2.9772,3.5906,0;

Duplicates ChEBI184398

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.sdf

Formula	C₃₁H₃₃N₃O₇S
MW	591.68
InChIKey	HZAQOSFFIGVMDH-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.91
logP	6.6534
PSA	144.34
MR	158.978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.59256
PM7_Total_Energy_ev	-7055.37249
PM7_Electronic_Energy_ev	-68535.29677
PM7_Dipole_Debye	9.10916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.232
PM7_LUMO_Energy_ev	-0.565
PM7_COSMO_Area_square_ang	577.11
PM7_COSMO_Volue_cubic_ang	678.43
PM7_Electron_Affinity_ev	0.565
PM7_Ionization_Energy_ev	8.232
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.3985
PM7_Electronigativity_ev	4.3985
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.5233862332072516
OPENEYE_Name	cyclopentyl ~{N}-[1-(hydroxymethyl)-3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]indol-5-yl]carbamate
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)CO
Canonical_SMILES	COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)CO)C(=O)NS(=O)(=O)c1ccccc1C
InChI	1/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)/f/h32-33H
InChI_3D	1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)
AuxInfo	1/1/N:28,29,1,23,24,2,4,25,26,8,5,3,7,6,30,10,9,11,31,15,14,13,16,18,27,12,17,19,20,21,22,33,34,32,39,35,36,37,38,40,41,42/E:(4,5)(8,9)(38,39)/F:m/E:m/CRV:42.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;;s23;s23;s24;s25s26;s15;;s14s16;;s11s17s31;s18s22;s21;d21;d22;;;s31;s19s29;s22s27;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s33;s34;s39;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-1.732,-.0025,0;-5.5137,-.4421,0;-5.725,.537,0;-4.5177,-.5459,0;-4.8557,1.0403,0;-4.1142,.3691,0;8.0103,-6.08,0;.9912,-3.4996,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;-1.7335,.9975,0;4.5954,-6.5351,0;6.4948,-5.9088,0;3.3118,3.219,0;1.6582,-2.7545,0;-2.5974,-.5038,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;-6.0109,-.4955,0;-5.5129,-.9421,0;-5.9292,.9934,0;-6.2002,.3813,0;-4.6209,-1.0352,0;-4.0418,-.6992,0;-4.4837,1.3744,0;-5.1496,1.4448,0;-3.82,.7734,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.5273,2.4225,0;3.4783,2.1135,0;-.8646,-1.0013,0;5.5649,-4.8992,0;2.9772,3.5906,0;
Duplicates	ChEBI184398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184398.sdf