CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185214_s0_p7 (99869)

Formula C₃₁H₄₁N₄O₁₂S

MW 693.74

InChIKey QQJRHGYOARWFIK-VFHGDWPXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -1.81

logP 0.5487

PSA 271.99

MR 174.428

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -532.06413

PM7_Total_Energy_ev -8829.03705

PM7_Electronic_Energy_ev -104829.21563

PM7_Dipole_Debye 7.80664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.458

PM7_LUMO_Energy_ev 1.549

PM7_COSMO_Area_square_ang 529.87

PM7_COSMO_Volue_cubic_ang 811.94

PM7_Electron_Affinity_ev -1.549

PM7_Ionization_Energy_ev 6.458

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -2.4545

PM7_Electronigativity_ev 2.4545

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 0.7524129199450481

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-2-hydroxy-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(cc1CCNC(=O)C(C(c2ccc(c(c2)OC)OC)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]([C@@H](C(=O)NCCc1ccc(c(c1)OC)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])O

InChI 1/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)28(27(39)18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)/p-1/fC31H41N4O12S/h32-35H/q-1

InChI_3D 1S/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)28(27(39)18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)/p+1/t19-,20-,27+,28+/m1/s1

AuxInfo 1/1/N:18,19,20,21,1,2,25,3,4,23,22,26,5,6,24,27,7,8,31,29,9,10,11,12,13,16,28,30,14,15,17,32,34,33,35,36,39,41,43,37,38,40,42,44,45,46,47,48/E:(37,38)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;s7;s13;s16;s23;s22;;s8;s14s27;s15s28;s17s25;s31;s14s24;s15s26;s13s29;d13;d14;d15;d16;d17;s16;s17;s28;s9s18;s10s19;s11s20;s12s21;s27s30;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s43;s32;/rC:;4.729,-3.4715,0;-.8675,.4975,0;5.7291,-3.4773,0;.8675,1.5027,0;4.7342,-1.7364,0;.8675,.4975,0;4.229,-2.6055,0;-.8675,1.5027,0;6.2342,-2.6082,0;0,2.0104,0;5.7393,-1.7334,0;3.7234,-6.4708,0;1.2247,-5.6011,0;1.229,-2.6011,0;-1.2766,-6.4635,0;6.7249,-5.4751,0;-2.3886,3.3732,0;7.7291,-3.483,0;.866,3.5104,0;7.2418,-.8717,0;1.7328,-.0038,0;4.7234,-6.4722,0;-.2766,-6.4649,0;5.7234,-6.4737,0;1.2315,-.8691,0;2.2261,-4.6026,0;3.229,-2.604,0;2.2247,-5.6026,0;2.229,-2.6026,0;6.7234,-6.4751,0;7.7234,-6.4766,0;.7234,-6.4664,0;.7303,-1.7344,0;3.2247,-5.604,0;3.2222,-7.3361,0;.7259,-4.7344,0;.7278,-3.4664,0;-1.7753,-5.5967,0;5.8596,-4.9738,0;-1.7778,-7.3288,0;7.5916,-4.9764,0;3.2305,-1.604,0;-2.3856,2.3732,0;7.2342,-2.6141,0;0,3.0104,0;6.2418,-.8688,0;2.2276,-3.6026,0;0,-.5,0;4.4778,-3.9038,0;-1.3001,.2469,0;5.9772,-3.9114,0;1.3012,1.7514,0;4.4841,-1.3034,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2946,-3.7305,0;8.1636,-3.2356,0;7.9766,-3.9175,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.2403,-1.3717,0;7.2432,-.3717,0;7.7418,-.8732,0;2.1654,-.2544,0;1.9834,.4289,0;4.7227,-6.9722,0;4.7241,-5.9722,0;-.2758,-5.9649,0;-.2773,-6.9649,0;5.7227,-6.9737,0;5.7241,-5.9737,0;1.6642,-1.1197,0;.7989,-.6184,0;2.7261,-4.6033,0;1.7261,-4.6018,0;3.2283,-3.104,0;2.224,-6.1026,0;2.2298,-2.1026,0;6.7227,-6.9751,0;7.7227,-6.9766,0;7.7241,-5.9766,0;.9728,-6.8998,0;.2303,-1.7336,0;3.4753,-5.1714,0;2.7978,-1.3534,0;8.2234,-6.4773,0;

Duplicates ChEBI185214_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.sdf

Formula	C₃₁H₄₁N₄O₁₂S
MW	693.74
InChIKey	QQJRHGYOARWFIK-VFHGDWPXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-1.81
logP	0.5487
PSA	271.99
MR	174.428
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-532.06413
PM7_Total_Energy_ev	-8829.03705
PM7_Electronic_Energy_ev	-104829.21563
PM7_Dipole_Debye	7.80664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.458
PM7_LUMO_Energy_ev	1.549
PM7_COSMO_Area_square_ang	529.87
PM7_COSMO_Volue_cubic_ang	811.94
PM7_Electron_Affinity_ev	-1.549
PM7_Ionization_Energy_ev	6.458
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-2.4545
PM7_Electronigativity_ev	2.4545
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	0.7524129199450481
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-2-hydroxy-ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1CCNC(=O)C(C(c2ccc(c(c2)OC)OC)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]([C@@H](C(=O)NCCc1ccc(c(c1)OC)OC)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])O
InChI	1/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)28(27(39)18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)/p-1/fC31H41N4O12S/h32-35H/q-1
InChI_3D	1S/C31H42N4O12S/c1-44-21-8-5-17(13-23(21)46-3)11-12-33-30(41)28(27(39)18-6-9-22(45-2)24(14-18)47-4)48-16-20(29(40)34-15-26(37)38)35-25(36)10-7-19(32)31(42)43/h5-6,8-9,13-14,19-20,27-28,39H,7,10-12,15-16,32H2,1-4H3,(H,33,41)(H,34,40)(H,35,36)(H,37,38)(H,42,43)/p+1/t19-,20-,27+,28+/m1/s1
AuxInfo	1/1/N:18,19,20,21,1,2,25,3,4,23,22,26,5,6,24,27,7,8,31,29,9,10,11,12,13,16,28,30,14,15,17,32,34,33,35,36,39,41,43,37,38,40,42,44,45,46,47,48/E:(37,38)(42,43)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;s7;s13;s16;s23;s22;;s8;s14s27;s15s28;s17s25;s31;s14s24;s15s26;s13s29;d13;d14;d15;d16;d17;s16;s17;s28;s9s18;s10s19;s11s20;s12s21;s27s30;s1;s2;s3;s4;s5;s6;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s43;s32;/rC:;4.729,-3.4715,0;-.8675,.4975,0;5.7291,-3.4773,0;.8675,1.5027,0;4.7342,-1.7364,0;.8675,.4975,0;4.229,-2.6055,0;-.8675,1.5027,0;6.2342,-2.6082,0;0,2.0104,0;5.7393,-1.7334,0;3.7234,-6.4708,0;1.2247,-5.6011,0;1.229,-2.6011,0;-1.2766,-6.4635,0;6.7249,-5.4751,0;-2.3886,3.3732,0;7.7291,-3.483,0;.866,3.5104,0;7.2418,-.8717,0;1.7328,-.0038,0;4.7234,-6.4722,0;-.2766,-6.4649,0;5.7234,-6.4737,0;1.2315,-.8691,0;2.2261,-4.6026,0;3.229,-2.604,0;2.2247,-5.6026,0;2.229,-2.6026,0;6.7234,-6.4751,0;7.7234,-6.4766,0;.7234,-6.4664,0;.7303,-1.7344,0;3.2247,-5.604,0;3.2222,-7.3361,0;.7259,-4.7344,0;.7278,-3.4664,0;-1.7753,-5.5967,0;5.8596,-4.9738,0;-1.7778,-7.3288,0;7.5916,-4.9764,0;3.2305,-1.604,0;-2.3856,2.3732,0;7.2342,-2.6141,0;0,3.0104,0;6.2418,-.8688,0;2.2276,-3.6026,0;0,-.5,0;4.4778,-3.9038,0;-1.3001,.2469,0;5.9772,-3.9114,0;1.3012,1.7514,0;4.4841,-1.3034,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;7.2946,-3.7305,0;8.1636,-3.2356,0;7.9766,-3.9175,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;7.2403,-1.3717,0;7.2432,-.3717,0;7.7418,-.8732,0;2.1654,-.2544,0;1.9834,.4289,0;4.7227,-6.9722,0;4.7241,-5.9722,0;-.2758,-5.9649,0;-.2773,-6.9649,0;5.7227,-6.9737,0;5.7241,-5.9737,0;1.6642,-1.1197,0;.7989,-.6184,0;2.7261,-4.6033,0;1.7261,-4.6018,0;3.2283,-3.104,0;2.224,-6.1026,0;2.2298,-2.1026,0;6.7227,-6.9751,0;7.7227,-6.9766,0;7.7241,-5.9766,0;.9728,-6.8998,0;.2303,-1.7336,0;3.4753,-5.1714,0;2.7978,-1.3534,0;8.2234,-6.4773,0;
Duplicates	ChEBI185214_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p7.sdf