CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47631 (13807)

Formula C₂₉H₄₁N₂O₁₂PS

MW 672.68

InChIKey VGMTVMSJTCIQMF-PCRQBQLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 3.7874

PSA 208.58

MR 161.768

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.02588

PM7_Total_Energy_ev -8385.72821

PM7_Electronic_Energy_ev -87809.0965

PM7_Dipole_Debye 10.0137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 622.42

PM7_COSMO_Volue_cubic_ang 770.07

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.725

PM7_Electronigativity_ev 4.725

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.5462619753649633

OPENEYE_Name [4-[(2~{S},3~{R})-2-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methylphosphonic acid

SMILES c1cc(ccc1CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCP(=O)(O)O

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C

InChI 1/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/f/h30,34-35H

InChI_3D 1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,7,8,14,15,23,24,25,16,26,27,9,10,11,12,17,28,29,18,19,13,30,31,38,32,33,39,40,34,35,41,36,37,42,43,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35,36)(37,38)/F:20,21,22,1,2,3,4,5,6,7,8,14,15,23,24,25,16,26,27,9,10,11,12,17,28,29,18,19,13,30,31,38,32,39,40,33,34,35,41,36,37,42,43,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35)(37,38)/CRV:45.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s14;;s14;s16s17;s17;;;;s9;;;;s20s21s24;s23;s25s28;s13s28;s24s25;d13;;;;s15s19;s16s19;s29;;;s10s22;s11s26;s13s18;s26d33s39s40;s12s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s38;s39;s40;/rC:-6.8056,-4.2092,0;-6.7977,-2.4742,0;-7.8108,-4.2046,0;-7.8029,-2.4696,0;.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;-8.3145,-3.3348,0;-.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;2.8872,-6.391,0;-5.3042,-3.3485,0;-3.177,-4.8582,0;-2.3042,-3.3621,0;-9.8185,-4.194,0;-4.0453,-5.3542,0;-4.3042,-3.353,0;-3.3042,-3.3576,0;-4.2996,-2.3531,0;-2.3087,-4.3621,0;-2.5676,-2.3609,0;-9.4586,-5.5617,0;-1.9489,-5.7298,0;-.9411,-4.0023,0;.0083,1.6271,0;-1.8999,1.6292,0;-3.2996,-2.3576,0;-11.1861,-4.5538,0;-10.8263,-5.9215,0;2.019,-6.887,0;-9.3145,-3.3303,0;-3.4268,-.857,0;-10.3224,-5.0578,0;-1.445,-4.8661,0;-6.5569,-4.643,0;-6.5451,-2.0427,0;-8.0615,-4.6372,0;-8.0497,-2.0348,0;.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;3.1353,-6.8251,0;2.6392,-5.9568,0;3.3214,-6.1429,0;-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;-9.3866,-4.446,0;-10.2503,-3.9421,0;-4.2934,-4.9201,0;-4.3065,-3.853,0;-3.3065,-3.8576,0;-4.7315,-2.1011,0;-3.7315,-2.1056,0;-11.6203,-4.8019,0;-10.5783,-6.3557,0;

Duplicates ChEBI47631

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.sdf

Formula	C₂₉H₄₁N₂O₁₂PS
MW	672.68
InChIKey	VGMTVMSJTCIQMF-PCRQBQLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	3.7874
PSA	208.58
MR	161.768
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.02588
PM7_Total_Energy_ev	-8385.72821
PM7_Electronic_Energy_ev	-87809.0965
PM7_Dipole_Debye	10.0137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	622.42
PM7_COSMO_Volue_cubic_ang	770.07
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.725
PM7_Electronigativity_ev	4.725
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.5462619753649633
OPENEYE_Name	[4-[(2~{S},3~{R})-2-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]phenoxy]methylphosphonic acid
SMILES	c1cc(ccc1CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)OC3COC4C3CCO4)OCP(=O)(O)O
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccc(cc1)OCP(=O)(O)O)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC(C)C
InChI	1/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/f/h30,34-35H
InChI_3D	1S/C29H41N2O12PS/c1-19(2)15-31(45(37,38)23-10-8-21(39-3)9-11-23)16-26(32)25(14-20-4-6-22(7-5-20)42-18-44(34,35)36)30-29(33)43-27-17-41-28-24(27)12-13-40-28/h4-11,19,24-28,32H,12-18H2,1-3H3,(H,30,33)(H2,34,35,36)/t24-,25-,26+,27-,28+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,7,8,14,15,23,24,25,16,26,27,9,10,11,12,17,28,29,18,19,13,30,31,38,32,33,39,40,34,35,41,36,37,42,43,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35,36)(37,38)/F:20,21,22,1,2,3,4,5,6,7,8,14,15,23,24,25,16,26,27,9,10,11,12,17,28,29,18,19,13,30,31,38,32,39,40,33,34,35,41,36,37,42,43,44,45/E:(1,2)(4,5)(6,7)(8,9)(10,11)(34,35)(37,38)/CRV:45.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOPSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;s14;;s14;s16s17;s17;;;;s9;;;;s20s21s24;s23;s25s28;s13s28;s24s25;d13;;;;s15s19;s16s19;s29;;;s10s22;s11s26;s13s18;s26d33s39s40;s12s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s38;s39;s40;/rC:-6.8056,-4.2092,0;-6.7977,-2.4742,0;-7.8108,-4.2046,0;-7.8029,-2.4696,0;.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;-8.3145,-3.3348,0;-.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;2.8872,-6.391,0;-5.3042,-3.3485,0;-3.177,-4.8582,0;-2.3042,-3.3621,0;-9.8185,-4.194,0;-4.0453,-5.3542,0;-4.3042,-3.353,0;-3.3042,-3.3576,0;-4.2996,-2.3531,0;-2.3087,-4.3621,0;-2.5676,-2.3609,0;-9.4586,-5.5617,0;-1.9489,-5.7298,0;-.9411,-4.0023,0;.0083,1.6271,0;-1.8999,1.6292,0;-3.2996,-2.3576,0;-11.1861,-4.5538,0;-10.8263,-5.9215,0;2.019,-6.887,0;-9.3145,-3.3303,0;-3.4268,-.857,0;-10.3224,-5.0578,0;-1.445,-4.8661,0;-6.5569,-4.643,0;-6.5451,-2.0427,0;-8.0615,-4.6372,0;-8.0497,-2.0348,0;.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;3.1353,-6.8251,0;2.6392,-5.9568,0;3.3214,-6.1429,0;-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;-9.3866,-4.446,0;-10.2503,-3.9421,0;-4.2934,-4.9201,0;-4.3065,-3.853,0;-3.3065,-3.8576,0;-4.7315,-2.1011,0;-3.7315,-2.1056,0;-11.6203,-4.8019,0;-10.5783,-6.3557,0;
Duplicates	ChEBI47631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47631.sdf