CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101622_s0_p0 (1731)

Formula C₂₇H₃₅N₃O₅

MW 481.59

InChIKey JMCSMHDKXZIFQR-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.0562

PSA 116.76

MR 132.331

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.74902

PM7_Total_Energy_ev -5824.67395

PM7_Electronic_Energy_ev -54820.40043

PM7_Dipole_Debye 7.48517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.567

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 500.09

PM7_COSMO_Volue_cubic_ang 614.32

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.567

PM7_Energy_Gap_ev 9.52

PM7_Global_Hardness_ev 4.76

PM7_Global_Softness_ev 0.21008403361344538

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.19

PM7_Electrophilicity_ev 2.427232037815126

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2,3-diphenylpropyl]amino]acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(c2ccccc2)CNCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)CNC[C@H](c1ccccc1)Cc1ccccc1)C

InChI 1/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/f/h29-30H

InChI_3D 1S/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/t21-,22+,23+,27+/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,21,16,24,22,27,11,12,25,26,17,14,13,15,18,30,29,28,32,31,33,35,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s17;;;s11;s14;;;s12s21s24;s15s23;s19s20s23;s15s17;s14s26;s22s24;d13;d14;d15;s13s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;/rC:-7.2494,-2.6607,0;-4.1157,-7.1778,0;-6.5812,-1.9167,0;-6.9446,-3.6132,0;-4.8597,-6.5096,0;-3.1632,-6.8731,0;-5.5983,-2.1273,0;-5.9617,-3.8238,0;-4.6491,-5.5267,0;-2.9526,-5.8902,0;-5.2836,-3.0819,0;-3.6945,-5.212,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-4.3058,-3.2914,0;-.702,-3.1778,0;2.3585,-2.5734,0;-2.3501,-3.7103,0;-3.3279,-3.5008,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.3723,-3.9198,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-7.7383,-2.556,0;-4.2204,-7.6667,0;-6.7356,-1.4411,0;-7.2803,-3.9837,0;-5.3353,-6.6641,0;-2.7927,-7.2088,0;-5.2642,-1.7553,0;-5.8094,-4.3,0;-5.0212,-5.1927,0;-2.4764,-5.7378,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-4.201,-2.8025,0;-4.4105,-3.7803,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-2.4549,-4.1992,0;-2.2454,-3.2214,0;-3.2232,-3.0119,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-1.2186,-4.3956,0;1.5647,2.2506,0;

Duplicates CHEMBL101622_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.sdf

Formula	C₂₇H₃₅N₃O₅
MW	481.59
InChIKey	JMCSMHDKXZIFQR-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.0562
PSA	116.76
MR	132.331
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.74902
PM7_Total_Energy_ev	-5824.67395
PM7_Electronic_Energy_ev	-54820.40043
PM7_Dipole_Debye	7.48517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.567
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	500.09
PM7_COSMO_Volue_cubic_ang	614.32
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.567
PM7_Energy_Gap_ev	9.52
PM7_Global_Hardness_ev	4.76
PM7_Global_Softness_ev	0.21008403361344538
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.19
PM7_Electrophilicity_ev	2.427232037815126
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2,3-diphenylpropyl]amino]acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(c2ccccc2)CNCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)CNC[C@H](c1ccccc1)Cc1ccccc1)C
InChI	1/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/f/h29-30H
InChI_3D	1S/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/t21-,22+,23+,27+/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,9,10,23,21,16,24,22,27,11,12,25,26,17,14,13,15,18,30,29,28,32,31,33,35,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s16;s17;;;s11;s14;;;s12s21s24;s15s23;s19s20s23;s15s17;s14s26;s22s24;d13;d14;d15;s13s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s35;/rC:-7.2494,-2.6607,0;-4.1157,-7.1778,0;-6.5812,-1.9167,0;-6.9446,-3.6132,0;-4.8597,-6.5096,0;-3.1632,-6.8731,0;-5.5983,-2.1273,0;-5.9617,-3.8238,0;-4.6491,-5.5267,0;-2.9526,-5.8902,0;-5.2836,-3.0819,0;-3.6945,-5.212,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-4.3058,-3.2914,0;-.702,-3.1778,0;2.3585,-2.5734,0;-2.3501,-3.7103,0;-3.3279,-3.5008,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.3723,-3.9198,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-7.7383,-2.556,0;-4.2204,-7.6667,0;-6.7356,-1.4411,0;-7.2803,-3.9837,0;-5.3353,-6.6641,0;-2.7927,-7.2088,0;-5.2642,-1.7553,0;-5.8094,-4.3,0;-5.0212,-5.1927,0;-2.4764,-5.7378,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-4.201,-2.8025,0;-4.4105,-3.7803,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-2.4549,-4.1992,0;-2.2454,-3.2214,0;-3.2232,-3.0119,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-1.2186,-4.3956,0;1.5647,2.2506,0;
Duplicates	CHEMBL101622_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101622_s0_p0.sdf