CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177580_p7 (93840)

Formula C₃₄H₃₉N₆O₅

MW 611.72

InChIKey ZEXLJFNSKAHNFH-NJWNSLPPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.18

logP 2.3778

PSA 185.26

MR 174.526

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.06735

PM7_Total_Energy_ev -7290.90095

PM7_Electronic_Energy_ev -84436.65651

PM7_Dipole_Debye 17.61325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11

PM7_LUMO_Energy_ev -3.237

PM7_COSMO_Area_square_ang 528.17

PM7_COSMO_Volue_cubic_ang 755.04

PM7_Electron_Affinity_ev 3.237

PM7_Ionization_Energy_ev 11

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -7.1185

PM7_Electronigativity_ev 7.1185

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 6.527507696766714

OPENEYE_Name [(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)[NH3+]

InChI 1/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/p+1/fC34H39N6O5/h35,38-39H,36H2/q+1

InChI_3D 1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/p+1/t26-,28-,29-,30-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,25,7,8,6,11,26,9,10,12,13,27,29,30,31,14,16,17,18,20,15,32,19,33,34,28,23,24,21,22,38,37,35,40,39,36,45,43,44,41,42/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s25;s25;s21s26;s17;s16;s18;s22s29;s23s30;s24s31;s14s19;s22s27s28;s23;s32;s21s34;s24s33;d21;d22;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s40;s45;s38;/rC:1.1394,-7.6236,0;;.3943,-6.9566,0;2.0914,-7.3174,0;0,1.0058,0;.868,-.4978,0;.6034,-5.9733,0;2.3004,-6.3341,0;9.9138,-3.5391,0;9.5486,-5.2352,0;.868,1.5138,0;10.8965,-3.7507,0;10.5313,-5.4468,0;3.2858,.5023,0;1.736,-.0012,0;1.5575,-5.6571,0;9.2449,-4.2824,0;2.6938,-.3125,0;1.736,1.0058,0;11.2102,-4.7056,0;5.0059,-2.5748,0;6.3121,-3.6509,0;.9953,-3.4929,0;3.6207,-3.1657,0;4.9793,-5.8731,0;4.2358,-5.2021,0;5.8445,-5.3718,0;4.642,-4.2866,0;8.2673,-4.0719,0;1.7654,-4.679,0;3.0028,-1.2636,0;7.2897,-3.8614,0;1.9734,-3.7009,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.641,-4.3923,0;.6863,-2.5418,0;7.5002,-2.8838,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.957,-2.2659,0;6.0056,-2.6991,0;.3261,-4.236,0;4.5988,-3.3737,0;12.1878,-4.9161,0;1.0354,-8.1127,0;-.4327,-.2506,0;-.081,-7.1117,0;2.4625,-7.6525,0;-.4337,1.2545,0;.8677,-.9978,0;.2308,-5.6399,0;2.7764,-6.1811,0;9.7599,-3.0634,0;9.2125,-5.6054,0;.868,2.0138,0;11.231,-3.379,0;10.6832,-5.9232,0;3.7858,.5023,0;4.6077,-6.2075,0;5.2735,-6.2774,0;3.8027,-4.9523,0;3.9418,-5.6065,0;6.0477,-5.8287,0;6.3205,-5.2185,0;4.1664,-4.1324,0;8.162,-4.5607,0;8.3725,-3.5831,0;1.2764,-4.575,0;2.2545,-4.783,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.1844,-4.3502,0;2.0774,-3.2118,0;2.8362,-2.3691,0;2.8483,1.7924,0;.1972,-2.4379,0;1.0209,-2.1703,0;7.0114,-2.7786,0;7.989,-2.9891,0;4.3668,-1.4166,0;3.106,-4.3844,0;12.5234,-4.5454,0;7.6054,-2.395,0;

Duplicates ChEBI177580_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.sdf

Formula	C₃₄H₃₉N₆O₅
MW	611.72
InChIKey	ZEXLJFNSKAHNFH-NJWNSLPPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.18
logP	2.3778
PSA	185.26
MR	174.526
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.06735
PM7_Total_Energy_ev	-7290.90095
PM7_Electronic_Energy_ev	-84436.65651
PM7_Dipole_Debye	17.61325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11
PM7_LUMO_Energy_ev	-3.237
PM7_COSMO_Area_square_ang	528.17
PM7_COSMO_Volue_cubic_ang	755.04
PM7_Electron_Affinity_ev	3.237
PM7_Ionization_Energy_ev	11
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-7.1185
PM7_Electronigativity_ev	7.1185
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	6.527507696766714
OPENEYE_Name	[(1~{S})-2-[(2~{S})-2-[[(1~{S})-2-[[(1~{S})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1c[nH]c2c1cccc2)[NH3+]
InChI	1/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/p+1/fC34H39N6O5/h35,38-39H,36H2/q+1
InChI_3D	1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/p+1/t26-,28-,29-,30-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,25,7,8,6,11,26,9,10,12,13,27,29,30,31,14,16,17,18,20,15,32,19,33,34,28,23,24,21,22,38,37,35,40,39,36,45,43,44,41,42/E:(2,3)(7,8)(12,13)(14,15)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;;d6;d7s8;s9d10;d14s15;d11s15;s12d13;;;;;;s25;s25;s21s26;s17;s16;s18;s22s29;s23s30;s24s31;s14s19;s22s27s28;s23;s32;s21s34;s24s33;d21;d22;d23;d24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s37;s37;s38;s38;s39;s40;s45;s38;/rC:1.1394,-7.6236,0;;.3943,-6.9566,0;2.0914,-7.3174,0;0,1.0058,0;.868,-.4978,0;.6034,-5.9733,0;2.3004,-6.3341,0;9.9138,-3.5391,0;9.5486,-5.2352,0;.868,1.5138,0;10.8965,-3.7507,0;10.5313,-5.4468,0;3.2858,.5023,0;1.736,-.0012,0;1.5575,-5.6571,0;9.2449,-4.2824,0;2.6938,-.3125,0;1.736,1.0058,0;11.2102,-4.7056,0;5.0059,-2.5748,0;6.3121,-3.6509,0;.9953,-3.4929,0;3.6207,-3.1657,0;4.9793,-5.8731,0;4.2358,-5.2021,0;5.8445,-5.3718,0;4.642,-4.2866,0;8.2673,-4.0719,0;1.7654,-4.679,0;3.0028,-1.2636,0;7.2897,-3.8614,0;1.9734,-3.7009,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.641,-4.3923,0;.6863,-2.5418,0;7.5002,-2.8838,0;4.2628,-1.9057,0;2.9515,-3.9088,0;5.957,-2.2659,0;6.0056,-2.6991,0;.3261,-4.236,0;4.5988,-3.3737,0;12.1878,-4.9161,0;1.0354,-8.1127,0;-.4327,-.2506,0;-.081,-7.1117,0;2.4625,-7.6525,0;-.4337,1.2545,0;.8677,-.9978,0;.2308,-5.6399,0;2.7764,-6.1811,0;9.7599,-3.0634,0;9.2125,-5.6054,0;.868,2.0138,0;11.231,-3.379,0;10.6832,-5.9232,0;3.7858,.5023,0;4.6077,-6.2075,0;5.2735,-6.2774,0;3.8027,-4.9523,0;3.9418,-5.6065,0;6.0477,-5.8287,0;6.3205,-5.2185,0;4.1664,-4.1324,0;8.162,-4.5607,0;8.3725,-3.5831,0;1.2764,-4.575,0;2.2545,-4.783,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.1844,-4.3502,0;2.0774,-3.2118,0;2.8362,-2.3691,0;2.8483,1.7924,0;.1972,-2.4379,0;1.0209,-2.1703,0;7.0114,-2.7786,0;7.989,-2.9891,0;4.3668,-1.4166,0;3.106,-4.3844,0;12.5234,-4.5454,0;7.6054,-2.395,0;
Duplicates	ChEBI177580_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177580_p7.sdf