CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101835_s0 (1971)

Formula C₂₇H₃₃N₃O₇

MW 511.57

InChIKey NHIDZXMAMOZUNW-WRPLANPYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.18

logP 2.9778

PSA 143.06

MR 134.005

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.38103

PM7_Total_Energy_ev -6388.58829

PM7_Electronic_Energy_ev -60108.75866

PM7_Dipole_Debye 4.65016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 515.87

PM7_COSMO_Volue_cubic_ang 636.94

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 9.591

PM7_Global_Hardness_ev 4.7955

PM7_Global_Softness_ev 0.20852882911062454

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.198875

PM7_Electrophilicity_ev 2.5967146543634656

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C

InChI 1/C27H33N3O7/c1-17(2)13-20(24(32)29-22-15-23(31)37-26(22)34)28-25(33)21(14-18-9-5-3-6-10-18)30-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-22,26,34H,13-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,35)/f/h28-30H

InChI_3D 1S/C27H33N3O7/c1-17(2)13-20(24(32)29-22-15-23(31)37-26(22)34)28-25(33)21(14-18-9-5-3-6-10-18)30-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-22,26,34H,13-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,35)/t20-,21-,22-,26-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,24,22,17,23,27,11,12,25,26,18,13,14,15,19,16,29,28,30,31,32,33,36,34,37,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s17;s18;;;s11;s12;;s14s24;s15s22;s20s21s24;s14s18;s15s25;s16s26;d13;d14;d15;d16;s13s19;s19;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s36;/rC:6.1539,-2.1014,0;3.0911,-10.4734,0;5.1767,-1.8891,0;6.4641,-3.0521,0;3.7636,-9.7332,0;2.1127,-10.2667,0;4.5028,-2.635,0;5.7903,-3.798,0;3.4545,-8.7767,0;1.8036,-9.3102,0;4.8063,-3.5933,0;2.4729,-8.5604,0;-.3065,.9518,0;2.2868,-1.161,0;2.1491,-3.5512,0;2.5283,-5.9152,0;;1.0015,0,0;1.3133,.9518,0;-.4662,-2.7169,0;-.3945,-4.1293,0;3.6332,-4.8919,0;2.1654,-7.6088,0;.9461,-2.6452,0;1.6165,-1.9031,0;2.8911,-4.2216,0;.2758,-3.3872,0;1.9793,-.2095,0;2.3585,-2.5734,0;2.2208,-4.9636,0;-1.2577,1.2604,0;3.2646,-1.3705,0;1.1975,-3.8587,0;3.5061,-6.1247,0;.5008,1.5426,0;1.8142,1.8173,0;1.858,-6.6573,0;6.489,-1.7304,0;3.2448,-10.9491,0;5.0236,-1.4131,0;6.9532,-3.1561,0;4.2523,-9.8387,0;1.778,-10.6382,0;4.0142,-2.5288,0;5.9455,-4.2734,0;3.7908,-8.4067,0;1.3144,-9.2069,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.1311,-2.3459,0;-.8014,-3.0879,0;-.8373,-2.3818,0;-.0235,-4.4645,0;-.7655,-3.7941,0;-.7297,-4.5003,0;3.298,-5.2629,0;4.0042,-5.2271,0;2.6412,-7.4551,0;1.6897,-7.7626,0;.5751,-2.31,0;1.3172,-2.9803,0;1.2454,-1.5679,0;3.2263,-3.8505,0;.6469,-3.7224,0;2.3145,.1615,0;2.8343,-2.4197,0;1.7319,-4.8589,0;1.5647,2.2506,0;

Duplicates CHEMBL101835_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.sdf

Formula	C₂₇H₃₃N₃O₇
MW	511.57
InChIKey	NHIDZXMAMOZUNW-WRPLANPYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.18
logP	2.9778
PSA	143.06
MR	134.005
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.38103
PM7_Total_Energy_ev	-6388.58829
PM7_Electronic_Energy_ev	-60108.75866
PM7_Dipole_Debye	4.65016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	515.87
PM7_COSMO_Volue_cubic_ang	636.94
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	9.591
PM7_Global_Hardness_ev	4.7955
PM7_Global_Softness_ev	0.20852882911062454
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.198875
PM7_Electrophilicity_ev	2.5967146543634656
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-benzyl-2-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC2CC(=O)OC2O)CC(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI	1/C27H33N3O7/c1-17(2)13-20(24(32)29-22-15-23(31)37-26(22)34)28-25(33)21(14-18-9-5-3-6-10-18)30-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-22,26,34H,13-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,35)/f/h28-30H
InChI_3D	1S/C27H33N3O7/c1-17(2)13-20(24(32)29-22-15-23(31)37-26(22)34)28-25(33)21(14-18-9-5-3-6-10-18)30-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-22,26,34H,13-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,35)/t20-,21-,22-,26-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,10,24,22,17,23,27,11,12,25,26,18,13,14,15,19,16,29,28,30,31,32,33,36,34,37,35/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s13;s17;s18;;;s11;s12;;s14s24;s15s22;s20s21s24;s14s18;s15s25;s16s26;d13;d14;d15;d16;s13s19;s19;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s36;/rC:6.1539,-2.1014,0;3.0911,-10.4734,0;5.1767,-1.8891,0;6.4641,-3.0521,0;3.7636,-9.7332,0;2.1127,-10.2667,0;4.5028,-2.635,0;5.7903,-3.798,0;3.4545,-8.7767,0;1.8036,-9.3102,0;4.8063,-3.5933,0;2.4729,-8.5604,0;-.3065,.9518,0;2.2868,-1.161,0;2.1491,-3.5512,0;2.5283,-5.9152,0;;1.0015,0,0;1.3133,.9518,0;-.4662,-2.7169,0;-.3945,-4.1293,0;3.6332,-4.8919,0;2.1654,-7.6088,0;.9461,-2.6452,0;1.6165,-1.9031,0;2.8911,-4.2216,0;.2758,-3.3872,0;1.9793,-.2095,0;2.3585,-2.5734,0;2.2208,-4.9636,0;-1.2577,1.2604,0;3.2646,-1.3705,0;1.1975,-3.8587,0;3.5061,-6.1247,0;.5008,1.5426,0;1.8142,1.8173,0;1.858,-6.6573,0;6.489,-1.7304,0;3.2448,-10.9491,0;5.0236,-1.4131,0;6.9532,-3.1561,0;4.2523,-9.8387,0;1.778,-10.6382,0;4.0142,-2.5288,0;5.9455,-4.2734,0;3.7908,-8.4067,0;1.3144,-9.2069,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;-.1311,-2.3459,0;-.8014,-3.0879,0;-.8373,-2.3818,0;-.0235,-4.4645,0;-.7655,-3.7941,0;-.7297,-4.5003,0;3.298,-5.2629,0;4.0042,-5.2271,0;2.6412,-7.4551,0;1.6897,-7.7626,0;.5751,-2.31,0;1.3172,-2.9803,0;1.2454,-1.5679,0;3.2263,-3.8505,0;.6469,-3.7224,0;2.3145,.1615,0;2.8343,-2.4197,0;1.7319,-4.8589,0;1.5647,2.2506,0;
Duplicates	CHEMBL101835_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101835_s0.sdf