CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185214_s0_p0 (99868)

Formula C₃₁H₄₂N₄O₁₂S

MW 694.75

InChIKey QQJRHGYOARWFIK-UJWOWTHPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 27

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 16

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -3.23

logP 1.9658

PSA 270.37

MR 173.17

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.81534

PM7_Total_Energy_ev -8840.18022

PM7_Electronic_Energy_ev -100083.70539

PM7_Dipole_Debye 7.21591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 581.02

PM7_COSMO_Volue_cubic_ang 835.75

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.528062130905512

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-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-pentanoic acid

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)N)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)N)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)/f/h33-35,37,42H

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)/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:18,19,20,21,1,2,25,3,4,23,22,26,5,6,24,27,7,8,31,29,9,10,11,12,13,16,28,30,14,15,17,32,34,33,35,36,41,39,43,37,38,42,40,44,45,46,47,48/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;/rC:;5.2006,2.9925,0;-.8675,.4975,0;5.2064,3.9925,0;.8675,1.5027,0;3.4654,2.9976,0;.8675,.4975,0;4.3345,2.4925,0;-.8675,1.5027,0;4.3373,4.4976,0;0,2.0104,0;3.4624,4.0027,0;8.8303,-.3801,0;7.333,1.4881,0;4.3301,-.5075,0;8.2027,3.9869,0;12.8303,-.3859,0;-2.3886,3.3732,0;5.2121,5.9925,0;.866,3.5104,0;2.6007,5.5052,0;1.7328,-.0038,0;9.8303,-.3815,0;8.2012,2.9869,0;10.8303,-.383,0;2.5981,-.505,0;6.3316,.4896,0;4.333,1.4925,0;7.3316,.4881,0;4.3316,.4925,0;11.8303,-.3844,0;11.8318,.6156,0;8.1998,1.9869,0;3.4634,-1.0063,0;8.3316,.4867,0;8.3291,-1.2454,0;6.4677,1.9894,0;5.1954,-1.0088,0;7.3374,4.4881,0;13.3316,.4794,0;9.0694,4.4856,0;13.3291,-1.2526,0;3.333,1.4939,0;-2.3856,2.3732,0;4.3431,5.4976,0;0,3.0104,0;2.5978,4.5052,0;5.3316,.491,0;0,-.5,0;5.6328,2.7412,0;-1.3001,.2469,0;5.6405,4.2406,0;1.3012,1.7514,0;3.0324,2.7476,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4595,5.5581,0;4.9646,6.427,0;5.6465,6.24,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.1007,5.5038,0;2.1007,5.5067,0;2.6022,6.0052,0;1.9834,.4289,0;1.4822,-.4364,0;9.8296,-.8815,0;9.8311,.1185,0;7.7012,2.9876,0;8.7012,2.9861,0;10.8296,-.883,0;10.8311,.117,0;2.8487,-.0724,0;2.3475,-.9377,0;6.3323,.9896,0;6.3309,-.0104,0;4.833,1.4917,0;7.3309,-.0119,0;3.8316,.4932,0;11.8296,-.8844,0;12.2652,.8649,0;11.3991,.8662,0;8.6324,1.7362,0;3.4627,-1.5063,0;8.5822,.9193,0;9.0702,4.9856,0;13.8291,-1.2534,0;3.0824,1.0613,0;

Duplicates ChEBI185214_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.sdf

Formula	C₃₁H₄₂N₄O₁₂S
MW	694.75
InChIKey	QQJRHGYOARWFIK-UJWOWTHPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	27
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	16
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-3.23
logP	1.9658
PSA	270.37
MR	173.17
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.81534
PM7_Total_Energy_ev	-8840.18022
PM7_Electronic_Energy_ev	-100083.70539
PM7_Dipole_Debye	7.21591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	581.02
PM7_COSMO_Volue_cubic_ang	835.75
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.528062130905512
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-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-pentanoic acid
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)N)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)N)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)/f/h33-35,37,42H
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)/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:18,19,20,21,1,2,25,3,4,23,22,26,5,6,24,27,7,8,31,29,9,10,11,12,13,16,28,30,14,15,17,32,34,33,35,36,41,39,43,37,38,42,40,44,45,46,47,48/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;/rC:;5.2006,2.9925,0;-.8675,.4975,0;5.2064,3.9925,0;.8675,1.5027,0;3.4654,2.9976,0;.8675,.4975,0;4.3345,2.4925,0;-.8675,1.5027,0;4.3373,4.4976,0;0,2.0104,0;3.4624,4.0027,0;8.8303,-.3801,0;7.333,1.4881,0;4.3301,-.5075,0;8.2027,3.9869,0;12.8303,-.3859,0;-2.3886,3.3732,0;5.2121,5.9925,0;.866,3.5104,0;2.6007,5.5052,0;1.7328,-.0038,0;9.8303,-.3815,0;8.2012,2.9869,0;10.8303,-.383,0;2.5981,-.505,0;6.3316,.4896,0;4.333,1.4925,0;7.3316,.4881,0;4.3316,.4925,0;11.8303,-.3844,0;11.8318,.6156,0;8.1998,1.9869,0;3.4634,-1.0063,0;8.3316,.4867,0;8.3291,-1.2454,0;6.4677,1.9894,0;5.1954,-1.0088,0;7.3374,4.4881,0;13.3316,.4794,0;9.0694,4.4856,0;13.3291,-1.2526,0;3.333,1.4939,0;-2.3856,2.3732,0;4.3431,5.4976,0;0,3.0104,0;2.5978,4.5052,0;5.3316,.491,0;0,-.5,0;5.6328,2.7412,0;-1.3001,.2469,0;5.6405,4.2406,0;1.3012,1.7514,0;3.0324,2.7476,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;5.4595,5.5581,0;4.9646,6.427,0;5.6465,6.24,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;3.1007,5.5038,0;2.1007,5.5067,0;2.6022,6.0052,0;1.9834,.4289,0;1.4822,-.4364,0;9.8296,-.8815,0;9.8311,.1185,0;7.7012,2.9876,0;8.7012,2.9861,0;10.8296,-.883,0;10.8311,.117,0;2.8487,-.0724,0;2.3475,-.9377,0;6.3323,.9896,0;6.3309,-.0104,0;4.833,1.4917,0;7.3309,-.0119,0;3.8316,.4932,0;11.8296,-.8844,0;12.2652,.8649,0;11.3991,.8662,0;8.6324,1.7362,0;3.4627,-1.5063,0;8.5822,.9193,0;9.0702,4.9856,0;13.8291,-1.2534,0;3.0824,1.0613,0;
Duplicates	ChEBI185214_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185214_s0_p0.sdf