CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189233_p0 (103482)

Formula C₃₉H₅₇N₉O₉

MW 795.93

InChIKey NTSBFTNRWQVBCA-GSEYNOPPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 116

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 0.4

logP 3.7799

PSA 290.59

MR 210.946

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.56408

PM7_Total_Energy_ev -9896.65993

PM7_Electronic_Energy_ev -125335.50495

PM7_Dipole_Debye 8.30285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 718.47

PM7_COSMO_Volue_cubic_ang 1013.06

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.5

PM7_Electronigativity_ev 4.5

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.4356507096463798

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1~{S},2~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)N

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CC(C)C)CC(=O)O)C

InChI 1/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/f/h43-49,56H

InChI_3D 1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1

AuxInfo 1/1/N:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,54,56,49,51,50,53,52,55,57/E:(3,4)(49,50)(56,57)/F:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,56,54,49,51,50,53,52,57,55/E:(3,4)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s8;d4s8;d5;;;;;;;;;;;;;;s9;s11;s17;s19;s20;;s12s26;s13s27;s14s30;s15;s16;s18s25;s21s22s30;s23s28s34;s24s29s35;s5d7;s6s10;s7s11;s31;s14s32;s12s33;s13s34;s15s35;s16s36;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.6629,-4.61,0;3.2858,.5023,0;12.2046,-5.1135,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;11.2532,-3.8028,0;10.3263,-.9496,0;5.6933,-3.5061,0;8.0098,-2.2278,0;4.59,-4.5311,0;2.1527,-3.5018,0;7.8487,-4.1013,0;4.2628,-1.9057,0;4.7379,-7.3557,0;.8883,-6.4003,0;7.8619,.5967,0;6.4496,.5228,0;6.8193,-6.5386,0;2.9698,-5.5832,0;3.0028,-1.2636,0;10.9442,-2.8517,0;7.1056,-3.4322,0;5.4071,-6.6126,0;1.5575,-5.6571,0;7.9358,-.8156,0;10.6352,-1.9006,0;6.3625,-2.763,0;8.679,-1.4847,0;5.3331,-5.2003,0;2.8958,-4.1709,0;3.3117,-2.2146,0;7.1927,-.1464,0;6.0762,-5.8694,0;2.2267,-4.914,0;11.2511,-5.4204,0;2.6938,1.3169,0;12.2054,-4.109,0;11.5863,-1.5917,0;7.0316,-2.0199,0;9.3481,-.7416,0;6.0023,-4.4572,0;3.6389,-4.8401,0;2.3607,-2.5236,0;10.9954,-.2065,0;4.7152,-3.2981,0;8.3188,-3.1789,0;4.798,-3.553,0;1.2016,-3.8107,0;7.6407,-5.0795,0;5.0059,-2.5748,0;8.7998,-3.7923,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.1629,-4.6091,0;3.7858,.5023,0;12.6086,-5.4081,0;4.3663,-7.0211,0;5.1095,-7.6903,0;4.4033,-7.7272,0;1.2599,-6.7348,0;.5168,-6.0657,0;.5537,-6.7718,0;8.2334,.2621,0;7.4903,.9313,0;8.1965,.9683,0;6.7842,.8943,0;6.115,.1512,0;6.0781,.8574,0;7.1539,-6.1671,0;6.4848,-6.9102,0;7.1909,-6.8732,0;3.3413,-5.9178,0;2.6352,-5.9548,0;3.3044,-5.2116,0;2.5272,-1.4181,0;3.4783,-1.1091,0;10.4687,-3.0062,0;11.4197,-2.6972,0;7.4402,-3.0606,0;6.771,-3.8037,0;5.7786,-6.9471,0;5.0355,-6.278,0;1.1859,-5.3226,0;1.929,-5.9917,0;7.6013,-1.1871,0;8.2704,-.444,0;10.1597,-2.0551,0;5.9909,-2.4284,0;9.0505,-1.8193,0;4.9985,-5.5718,0;3.2304,-3.7994,0;3.4662,-2.6902,0;6.8581,-.5179,0;6.4108,-5.4979,0;1.8551,-4.5794,0;2.8483,1.7924,0;12.6096,-3.8147,0;11.6903,-1.1026,0;11.9579,-1.9263,0;6.8772,-1.5443,0;9.1936,-.2661,0;6.4914,-4.5611,0;3.535,-5.3292,0;1.9891,-2.189,0;9.1713,-4.1269,0;4.9463,-.7731,0;

Duplicates ChEBI189233_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.sdf

Formula	C₃₉H₅₇N₉O₉
MW	795.93
InChIKey	NTSBFTNRWQVBCA-GSEYNOPPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	116
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	0.4
logP	3.7799
PSA	290.59
MR	210.946
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.56408
PM7_Total_Energy_ev	-9896.65993
PM7_Electronic_Energy_ev	-125335.50495
PM7_Dipole_Debye	8.30285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	718.47
PM7_COSMO_Volue_cubic_ang	1013.06
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.5
PM7_Electronigativity_ev	4.5
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.4356507096463798
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-amino-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1~{S},2~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-carboxy-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)N
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CC(C)C)CC(=O)O)C
InChI	1/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/f/h43-49,56H
InChI_3D	1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1
AuxInfo	1/1/N:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,54,56,49,51,50,53,52,55,57/E:(3,4)(49,50)(56,57)/F:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,56,54,49,51,50,53,52,57,55/E:(3,4)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s8;d4s8;d5;;;;;;;;;;;;;;s9;s11;s17;s19;s20;;s12s26;s13s27;s14s30;s15;s16;s18s25;s21s22s30;s23s28s34;s24s29s35;s5d7;s6s10;s7s11;s31;s14s32;s12s33;s13s34;s15s35;s16s36;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;10.6629,-4.61,0;3.2858,.5023,0;12.2046,-5.1135,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;11.2532,-3.8028,0;10.3263,-.9496,0;5.6933,-3.5061,0;8.0098,-2.2278,0;4.59,-4.5311,0;2.1527,-3.5018,0;7.8487,-4.1013,0;4.2628,-1.9057,0;4.7379,-7.3557,0;.8883,-6.4003,0;7.8619,.5967,0;6.4496,.5228,0;6.8193,-6.5386,0;2.9698,-5.5832,0;3.0028,-1.2636,0;10.9442,-2.8517,0;7.1056,-3.4322,0;5.4071,-6.6126,0;1.5575,-5.6571,0;7.9358,-.8156,0;10.6352,-1.9006,0;6.3625,-2.763,0;8.679,-1.4847,0;5.3331,-5.2003,0;2.8958,-4.1709,0;3.3117,-2.2146,0;7.1927,-.1464,0;6.0762,-5.8694,0;2.2267,-4.914,0;11.2511,-5.4204,0;2.6938,1.3169,0;12.2054,-4.109,0;11.5863,-1.5917,0;7.0316,-2.0199,0;9.3481,-.7416,0;6.0023,-4.4572,0;3.6389,-4.8401,0;2.3607,-2.5236,0;10.9954,-.2065,0;4.7152,-3.2981,0;8.3188,-3.1789,0;4.798,-3.553,0;1.2016,-3.8107,0;7.6407,-5.0795,0;5.0059,-2.5748,0;8.7998,-3.7923,0;4.4708,-.9275,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;10.1629,-4.6091,0;3.7858,.5023,0;12.6086,-5.4081,0;4.3663,-7.0211,0;5.1095,-7.6903,0;4.4033,-7.7272,0;1.2599,-6.7348,0;.5168,-6.0657,0;.5537,-6.7718,0;8.2334,.2621,0;7.4903,.9313,0;8.1965,.9683,0;6.7842,.8943,0;6.115,.1512,0;6.0781,.8574,0;7.1539,-6.1671,0;6.4848,-6.9102,0;7.1909,-6.8732,0;3.3413,-5.9178,0;2.6352,-5.9548,0;3.3044,-5.2116,0;2.5272,-1.4181,0;3.4783,-1.1091,0;10.4687,-3.0062,0;11.4197,-2.6972,0;7.4402,-3.0606,0;6.771,-3.8037,0;5.7786,-6.9471,0;5.0355,-6.278,0;1.1859,-5.3226,0;1.929,-5.9917,0;7.6013,-1.1871,0;8.2704,-.444,0;10.1597,-2.0551,0;5.9909,-2.4284,0;9.0505,-1.8193,0;4.9985,-5.5718,0;3.2304,-3.7994,0;3.4662,-2.6902,0;6.8581,-.5179,0;6.4108,-5.4979,0;1.8551,-4.5794,0;2.8483,1.7924,0;12.6096,-3.8147,0;11.6903,-1.1026,0;11.9579,-1.9263,0;6.8772,-1.5443,0;9.1936,-.2661,0;6.4914,-4.5611,0;3.535,-5.3292,0;1.9891,-2.189,0;9.1713,-4.1269,0;4.9463,-.7731,0;
Duplicates	ChEBI189233_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p0.sdf