CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI367163 (108727)

Formula C₂₇H₃₇N₃O₇S

MW 547.67

InChIKey CJBJHOAVZSMMDJ-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.26

logP 4.4282

PSA 148.8

MR 142.201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.3075

PM7_Total_Energy_ev -6618.38497

PM7_Electronic_Energy_ev -68420.88001

PM7_Dipole_Debye 9.08486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.073

PM7_COSMO_Area_square_ang 519.5

PM7_COSMO_Volue_cubic_ang 659.82

PM7_Electron_Affinity_ev 0.073

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.2656077782846715

OPENEYE_Name [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)O)NC(=O)OC3COC4C3CCO4

Canonical_SMILES CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C

InChI 1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/f/h29H

InChI_3D 1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,14,15,22,23,24,16,25,10,11,12,17,26,27,18,19,13,28,29,30,36,31,32,33,34,35,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14;s16s17;s17;;;s10;;;s20s21s23;s22;s24s26;s11;s13s26;s23s24;d13;;;s15s19;s16s19;s27;s13s18;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s36;/rC:-8.3145,-3.3348,0;-7.8131,-2.4696,0;-7.821,-4.2046,0;-6.8079,-2.4742,0;-6.8158,-4.2091,0;.2883,-6.8817,0;1.1627,-5.3831,0;-.5799,-6.3751,0;.2944,-4.8765,0;-6.3042,-3.344,0;1.1552,-6.3831,0;-.5813,-5.37,0;-3.4313,-1.857,0;;.5953,.8107,0;-2.4915,.8228,0;-.9547,.3157,0;-1.9073,.0111,0;-.9502,1.3158,0;-3.5493,-6.2225,0;-4.9136,-5.8503,0;-5.3042,-3.3485,0;-3.177,-4.8582,0;-2.3042,-3.3621,0;-4.0453,-5.3542,0;-4.3042,-3.353,0;-3.3042,-3.3576,0;2.019,-6.887,0;-4.2996,-2.3531,0;-2.3087,-4.3621,0;-2.5676,-2.3609,0;-1.9489,-5.7298,0;-.9411,-4.0023,0;.0083,1.6271,0;-1.8999,1.6292,0;-3.2996,-2.3576,0;-3.4268,-.857,0;-1.445,-4.8661,0;-8.8145,-3.3325,0;-8.0618,-2.0358,0;-8.0736,-4.6361,0;-6.5572,-2.0415,0;-6.5691,-4.644,0;.2868,-7.3817,0;1.5972,-5.1357,0;-1.0133,-6.6244,0;.2982,-4.3765,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1434,0;.9652,.4743,0;-2.8646,.4899,0;-2.8615,1.1591,0;-1.3579,.6114,0;-1.706,-.4466,0;-.949,1.8158,0;-3.9834,-6.4706,0;-3.1151,-5.9745,0;-3.3012,-6.6567,0;-4.6656,-6.2844,0;-5.1616,-5.4162,0;-5.3478,-6.0983,0;-5.3019,-2.8485,0;-5.3064,-3.8485,0;-3.4251,-4.424,0;-2.929,-5.2923,0;-1.8042,-3.3644,0;-2.3019,-2.8621,0;-4.2934,-4.9201,0;-4.3065,-3.853,0;-3.3065,-3.8576,0;2.4531,-6.639,0;2.0167,-7.387,0;-4.7315,-2.1011,0;-3.7315,-2.1056,0;

Duplicates ChEBI367163

mol2_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.sdf

Formula	C₂₇H₃₇N₃O₇S
MW	547.67
InChIKey	CJBJHOAVZSMMDJ-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.26
logP	4.4282
PSA	148.8
MR	142.201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.3075
PM7_Total_Energy_ev	-6618.38497
PM7_Electronic_Energy_ev	-68420.88001
PM7_Dipole_Debye	9.08486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.073
PM7_COSMO_Area_square_ang	519.5
PM7_COSMO_Volue_cubic_ang	659.82
PM7_Electron_Affinity_ev	0.073
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.2656077782846715
OPENEYE_Name	[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(1~{S},2~{R})-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N)O)NC(=O)OC3COC4C3CCO4
Canonical_SMILES	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C
InChI	1/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/f/h29H
InChI_3D	1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,14,15,22,23,24,16,25,10,11,12,17,26,27,18,19,13,28,29,30,36,31,32,33,34,35,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s14;s16s17;s17;;;s10;;;s20s21s23;s22;s24s26;s11;s13s26;s23s24;d13;;;s15s19;s16s19;s27;s13s18;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s29;s36;/rC:-8.3145,-3.3348,0;-7.8131,-2.4696,0;-7.821,-4.2046,0;-6.8079,-2.4742,0;-6.8158,-4.2091,0;.2883,-6.8817,0;1.1627,-5.3831,0;-.5799,-6.3751,0;.2944,-4.8765,0;-6.3042,-3.344,0;1.1552,-6.3831,0;-.5813,-5.37,0;-3.4313,-1.857,0;;.5953,.8107,0;-2.4915,.8228,0;-.9547,.3157,0;-1.9073,.0111,0;-.9502,1.3158,0;-3.5493,-6.2225,0;-4.9136,-5.8503,0;-5.3042,-3.3485,0;-3.177,-4.8582,0;-2.3042,-3.3621,0;-4.0453,-5.3542,0;-4.3042,-3.353,0;-3.3042,-3.3576,0;2.019,-6.887,0;-4.2996,-2.3531,0;-2.3087,-4.3621,0;-2.5676,-2.3609,0;-1.9489,-5.7298,0;-.9411,-4.0023,0;.0083,1.6271,0;-1.8999,1.6292,0;-3.2996,-2.3576,0;-3.4268,-.857,0;-1.445,-4.8661,0;-8.8145,-3.3325,0;-8.0618,-2.0358,0;-8.0736,-4.6361,0;-6.5572,-2.0415,0;-6.5691,-4.644,0;.2868,-7.3817,0;1.5972,-5.1357,0;-1.0133,-6.6244,0;.2982,-4.3765,0;.4317,-.2522,0;-.2057,-.4557,0;.9685,1.1434,0;.9652,.4743,0;-2.8646,.4899,0;-2.8615,1.1591,0;-1.3579,.6114,0;-1.706,-.4466,0;-.949,1.8158,0;-3.9834,-6.4706,0;-3.1151,-5.9745,0;-3.3012,-6.6567,0;-4.6656,-6.2844,0;-5.1616,-5.4162,0;-5.3478,-6.0983,0;-5.3019,-2.8485,0;-5.3064,-3.8485,0;-3.4251,-4.424,0;-2.929,-5.2923,0;-1.8042,-3.3644,0;-2.3019,-2.8621,0;-4.2934,-4.9201,0;-4.3065,-3.853,0;-3.3065,-3.8576,0;2.4531,-6.639,0;2.0167,-7.387,0;-4.7315,-2.1011,0;-3.7315,-2.1056,0;
Duplicates	ChEBI367163
mol2_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000350000-0000399999/Compound-0000367000-0000367249/ChEBI367163.sdf