CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183175_s0_p0 (98027)

Formula C₃₁H₃₄N₄O₉

MW 606.63

InChIKey VKPHBHGUUUPGAI-DJJUPHMHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 22

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -5.75

logP 2.3397

PSA 228.38

MR 157.368

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.67379

PM7_Total_Energy_ev -7670.93699

PM7_Electronic_Energy_ev -84369.43016

PM7_Dipole_Debye 2.06441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 508.85

PM7_COSMO_Volue_cubic_ang 701.45

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 9.03

PM7_Global_Hardness_ev 4.515

PM7_Global_Softness_ev 0.22148394241417496

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.12875

PM7_Electrophilicity_ev 2.4765715393133996

OPENEYE_Name (3~{S})-3-amino-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-2-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(cc2)O)Cc3ccc(cc3)O)NC(=O)C(CC(=O)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1

InChI 1/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/f/h33-35,38,43H

InChI_3D 1S/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,39,43,37,36,38,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(38,39)(43,44)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,43,39,37,36,38,44,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;s14;s15;s16;s22;s19s24;s20s27;s21s25;s23s26;s29;s20s28;s19s30;s21s31;d19;d20;d21;d22;d23;s17;s18;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.7475,2.0089,0;5.7475,3.7439,0;5.2335,8.8739,0;3.4985,8.8739,0;6.7527,2.0089,0;6.7527,3.7439,0;5.2335,9.8791,0;3.4985,9.8791,0;0,2.0104,0;5.25,2.8764,0;4.366,8.3764,0;7.2604,2.8764,0;4.366,10.3868,0;2,3.0104,0;.134,4.5104,0;3.5,4.8764,0;.134,7.5104,0;5.366,6.3764,0;0,3.0104,0;3.5,2.8764,0;4.366,7.3764,0;.134,6.5104,0;1,3.0104,0;.134,5.5104,0;3.5,3.8764,0;4.366,6.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,3.8764,0;4.366,5.3764,0;2.5,2.1444,0;-.7321,4.0104,0;2.634,5.3764,0;-.7321,8.0104,0;5.866,7.2425,0;8.2604,2.8764,0;4.366,11.3868,0;1,8.0104,0;5.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4969,1.5763,0;5.4969,4.1766,0;5.6662,8.6233,0;3.0659,8.6233,0;7.0014,1.5752,0;7.0014,4.1777,0;5.6673,10.1278,0;3.0648,10.1278,0;0,3.5104,0;-.5,3.0104,0;3,2.8764,0;3.5,2.3764,0;3.866,7.3764,0;4.866,7.3764,0;-.366,6.5104,0;.634,6.5104,0;1,2.5104,0;.634,5.5104,0;4,3.8764,0;3.866,6.3764,0;-1.116,5.9434,0;-1.116,5.0774,0;1.433,4.2604,0;2.25,4.3094,0;4.799,5.1264,0;8.5104,2.4434,0;4.799,11.6368,0;1,8.5104,0;6.366,5.5104,0;

Duplicates ChEBI183175_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.sdf

Formula	C₃₁H₃₄N₄O₉
MW	606.63
InChIKey	VKPHBHGUUUPGAI-DJJUPHMHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	22
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-5.75
logP	2.3397
PSA	228.38
MR	157.368
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.67379
PM7_Total_Energy_ev	-7670.93699
PM7_Electronic_Energy_ev	-84369.43016
PM7_Dipole_Debye	2.06441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	508.85
PM7_COSMO_Volue_cubic_ang	701.45
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	9.03
PM7_Global_Hardness_ev	4.515
PM7_Global_Softness_ev	0.22148394241417496
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.12875
PM7_Electrophilicity_ev	2.4765715393133996
OPENEYE_Name	(3~{S})-3-amino-4-[[(1~{S})-1-benzyl-2-[[(1~{S})-2-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)O)Cc2ccc(cc2)O)Cc3ccc(cc3)O)NC(=O)C(CC(=O)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
InChI	1/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/f/h33-35,38,43H
InChI_3D	1S/C31H34N4O9/c32-23(17-27(38)39)28(40)33-24(14-18-4-2-1-3-5-18)29(41)34-25(15-19-6-10-21(36)11-7-19)30(42)35-26(31(43)44)16-20-8-12-22(37)13-9-20/h1-13,23-26,36-37H,14-17,32H2,(H,33,40)(H,34,41)(H,35,42)(H,38,39)(H,43,44)/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,39,43,37,36,38,40,44/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(38,39)(43,44)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,24,25,26,27,14,15,16,17,18,29,28,30,31,22,20,19,21,23,32,33,34,35,41,42,43,39,37,36,38,44,40/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;s14;s15;s16;s22;s19s24;s20s27;s21s25;s23s26;s29;s20s28;s19s30;s21s31;d19;d20;d21;d22;d23;s17;s18;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s41;s42;s43;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.7475,2.0089,0;5.7475,3.7439,0;5.2335,8.8739,0;3.4985,8.8739,0;6.7527,2.0089,0;6.7527,3.7439,0;5.2335,9.8791,0;3.4985,9.8791,0;0,2.0104,0;5.25,2.8764,0;4.366,8.3764,0;7.2604,2.8764,0;4.366,10.3868,0;2,3.0104,0;.134,4.5104,0;3.5,4.8764,0;.134,7.5104,0;5.366,6.3764,0;0,3.0104,0;3.5,2.8764,0;4.366,7.3764,0;.134,6.5104,0;1,3.0104,0;.134,5.5104,0;3.5,3.8764,0;4.366,6.3764,0;-.866,5.5104,0;1,4.0104,0;2.5,3.8764,0;4.366,5.3764,0;2.5,2.1444,0;-.7321,4.0104,0;2.634,5.3764,0;-.7321,8.0104,0;5.866,7.2425,0;8.2604,2.8764,0;4.366,11.3868,0;1,8.0104,0;5.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4969,1.5763,0;5.4969,4.1766,0;5.6662,8.6233,0;3.0659,8.6233,0;7.0014,1.5752,0;7.0014,4.1777,0;5.6673,10.1278,0;3.0648,10.1278,0;0,3.5104,0;-.5,3.0104,0;3,2.8764,0;3.5,2.3764,0;3.866,7.3764,0;4.866,7.3764,0;-.366,6.5104,0;.634,6.5104,0;1,2.5104,0;.634,5.5104,0;4,3.8764,0;3.866,6.3764,0;-1.116,5.9434,0;-1.116,5.0774,0;1.433,4.2604,0;2.25,4.3094,0;4.799,5.1264,0;8.5104,2.4434,0;4.799,11.6368,0;1,8.5104,0;6.366,5.5104,0;
Duplicates	ChEBI183175_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183175_s0_p0.sdf