CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180778_s0_p0 (96560)

Formula C₂₅H₃₁N₃O₁₁S

MW 581.59

InChIKey HRRMDWQGKZZZQR-DXSOVNMPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -5.56

logP 1.6797

PSA 274.27

MR 142.34

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.14793

PM7_Total_Energy_ev -7473.93594

PM7_Electronic_Energy_ev -74329.92822

PM7_Dipole_Debye 2.84619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 487.16

PM7_COSMO_Volue_cubic_ang 679.32

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.328

PM7_Global_Hardness_ev 4.164

PM7_Global_Softness_ev 0.24015369836695485

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.041

PM7_Electrophilicity_ev 2.7435638808837655

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(c(cc1C(C(c2cc(cc(c2)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)OC

Canonical_SMILES COc1ccc(cc1O)[C@@H]([C@@H](c1cc(O)cc(c1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O

InChI 1/C25H31N3O11S/c1-39-19-4-2-12(8-18(19)31)22(35)23(13-6-14(29)9-15(30)7-13)40-11-17(24(36)27-10-21(33)34)28-20(32)5-3-16(26)25(37)38/h2,4,6-9,16-17,22-23,29-31,35H,3,5,10-11,26H2,1H3,(H,27,36)(H,28,32)(H,33,34)(H,37,38)/f/h27-28,33,37H

InChI_3D 1S/C25H31N3O11S/c1-39-19-4-2-12(8-18(19)31)22(35)23(13-6-14(29)9-15(30)7-13)40-11-17(24(36)27-10-21(33)34)28-20(32)5-3-16(26)25(37)38/h2,4,6-9,16-17,22-23,29-31,35H,3,5,10-11,26H2,1H3,(H,27,36)(H,28,32)(H,33,34)(H,37,38)/t16-,17-,22+,23-/m1/s1

AuxInfo 1/1/N:17,1,20,2,18,4,5,3,6,19,21,7,8,10,11,25,24,12,9,13,15,22,23,14,16,26,27,28,33,34,35,29,31,36,38,30,32,37,39,40/E:(6,7)(14,15)(29,30)(33,34)(37,38)/F:17,1,20,2,18,4,5,3,6,19,21,7,8,10,11,25,24,12,9,13,15,22,23,14,16,26,27,28,33,34,35,29,36,31,38,30,37,32,39,40/E:(6,7)(14,15)(29,30)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;;;;;s13;s15;s18;;s7;s8s22;s14s21;s16s20;s25;s14s19;s13s24;d13;d14;d15;d16;s10;s11;s12;s15;s16;s22;s9s17;s21s23;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0063,0;4.3354,-.5062,0;5.1985,-2.0113,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;4.3265,-2.5113,0;5.2074,-1.0062,0;0,2.0104,0;1.0918,-4.833,0;.229,-2.5997,0;-2.3683,-2.0959,0;-.9132,-8.2942,0;-2.3886,3.3732,0;.5906,-5.6983,0;-1.503,-2.5971,0;.0893,-6.5636,0;1.5956,-2.2356,0;1.7328,-.0038,0;2.5981,-.505,0;1.0943,-3.1009,0;-.4119,-7.4289,0;-1.2772,-6.9276,0;-.6377,-3.0984,0;.5931,-3.9662,0;2.0918,-4.8344,0;.2305,-1.5997,0;-2.3669,-1.0959,0;-1.9132,-8.2927,0;4.3222,-3.5113,0;6.0748,-.5087,0;0,3.0104,0;-3.2351,-2.5946,0;-.4145,-9.1609,0;2.2341,.8615,0;-2.3856,2.3732,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0297,-2.255,0;4.3354,-.0062,0;5.6301,-2.2638,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.0232,-5.9489,0;.1579,-5.4476,0;-1.2524,-2.1645,0;-1.7536,-3.0298,0;.522,-6.8142,0;-.3433,-6.3129,0;1.1629,-1.985,0;2.0282,-2.4862,0;1.4822,-.4364,0;2.8487,-.0724,0;1.527,-3.3515,0;.0207,-7.6795,0;-1.7106,-7.177,0;-1.2765,-6.4276,0;-.6384,-3.5984,0;.0931,-3.9655,0;4.7541,-3.7632,0;6.0763,-.0087,0;.433,3.2604,0;-3.6677,-2.344,0;-.6651,-9.5936,0;2.7341,.8608,0;

Duplicates ChEBI180778_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.sdf

Formula	C₂₅H₃₁N₃O₁₁S
MW	581.59
InChIKey	HRRMDWQGKZZZQR-DXSOVNMPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-5.56
logP	1.6797
PSA	274.27
MR	142.34
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.14793
PM7_Total_Energy_ev	-7473.93594
PM7_Electronic_Energy_ev	-74329.92822
PM7_Dipole_Debye	2.84619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	487.16
PM7_COSMO_Volue_cubic_ang	679.32
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.328
PM7_Global_Hardness_ev	4.164
PM7_Global_Softness_ev	0.24015369836695485
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.041
PM7_Electrophilicity_ev	2.7435638808837655
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-1-(3,5-dihydroxyphenyl)-2-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1C(C(c2cc(cc(c2)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)[C@@H]([C@@H](c1cc(O)cc(c1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChI	1/C25H31N3O11S/c1-39-19-4-2-12(8-18(19)31)22(35)23(13-6-14(29)9-15(30)7-13)40-11-17(24(36)27-10-21(33)34)28-20(32)5-3-16(26)25(37)38/h2,4,6-9,16-17,22-23,29-31,35H,3,5,10-11,26H2,1H3,(H,27,36)(H,28,32)(H,33,34)(H,37,38)/f/h27-28,33,37H
InChI_3D	1S/C25H31N3O11S/c1-39-19-4-2-12(8-18(19)31)22(35)23(13-6-14(29)9-15(30)7-13)40-11-17(24(36)27-10-21(33)34)28-20(32)5-3-16(26)25(37)38/h2,4,6-9,16-17,22-23,29-31,35H,3,5,10-11,26H2,1H3,(H,27,36)(H,28,32)(H,33,34)(H,37,38)/t16-,17-,22+,23-/m1/s1
AuxInfo	1/1/N:17,1,20,2,18,4,5,3,6,19,21,7,8,10,11,25,24,12,9,13,15,22,23,14,16,26,27,28,33,34,35,29,31,36,38,30,32,37,39,40/E:(6,7)(14,15)(29,30)(33,34)(37,38)/F:17,1,20,2,18,4,5,3,6,19,21,7,8,10,11,25,24,12,9,13,15,22,23,14,16,26,27,28,33,34,35,29,36,31,38,30,37,32,39,40/E:(6,7)(14,15)(29,30)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;;;;;;s13;s15;s18;;s7;s8s22;s14s21;s16s20;s25;s14s19;s13s24;d13;d14;d15;d16;s10;s11;s12;s15;s16;s22;s9s17;s21s23;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s26;s27;s28;s33;s34;s35;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,1.5027,0;3.4634,-2.0063,0;4.3354,-.5062,0;5.1985,-2.0113,0;.8675,.4975,0;3.4634,-1.0063,0;-.8675,1.5027,0;4.3265,-2.5113,0;5.2074,-1.0062,0;0,2.0104,0;1.0918,-4.833,0;.229,-2.5997,0;-2.3683,-2.0959,0;-.9132,-8.2942,0;-2.3886,3.3732,0;.5906,-5.6983,0;-1.503,-2.5971,0;.0893,-6.5636,0;1.5956,-2.2356,0;1.7328,-.0038,0;2.5981,-.505,0;1.0943,-3.1009,0;-.4119,-7.4289,0;-1.2772,-6.9276,0;-.6377,-3.0984,0;.5931,-3.9662,0;2.0918,-4.8344,0;.2305,-1.5997,0;-2.3669,-1.0959,0;-1.9132,-8.2927,0;4.3222,-3.5113,0;6.0748,-.5087,0;0,3.0104,0;-3.2351,-2.5946,0;-.4145,-9.1609,0;2.2341,.8615,0;-2.3856,2.3732,0;2.0968,-1.3703,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.0297,-2.255,0;4.3354,-.0062,0;5.6301,-2.2638,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.0232,-5.9489,0;.1579,-5.4476,0;-1.2524,-2.1645,0;-1.7536,-3.0298,0;.522,-6.8142,0;-.3433,-6.3129,0;1.1629,-1.985,0;2.0282,-2.4862,0;1.4822,-.4364,0;2.8487,-.0724,0;1.527,-3.3515,0;.0207,-7.6795,0;-1.7106,-7.177,0;-1.2765,-6.4276,0;-.6384,-3.5984,0;.0931,-3.9655,0;4.7541,-3.7632,0;6.0763,-.0087,0;.433,3.2604,0;-3.6677,-2.344,0;-.6651,-9.5936,0;2.7341,.8608,0;
Duplicates	ChEBI180778_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180778_s0_p0.sdf