CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101560 (1646)

Formula C₃₄H₄₀N₂O₅

MW 556.7

InChIKey UMNROTOYYWSPDV-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.62

logP 5.4327

PSA 107.89

MR 158.219

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.37385

PM7_Total_Energy_ev -6566.07759

PM7_Electronic_Energy_ev -73925.88062

PM7_Dipole_Debye 3.84003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev 0.105

PM7_COSMO_Area_square_ang 508.5

PM7_COSMO_Volue_cubic_ang 714.26

PM7_Electron_Affinity_ev -0.105

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 9.385

PM7_Global_Hardness_ev 4.6925

PM7_Global_Softness_ev 0.21310602024507191

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.173125

PM7_Electrophilicity_ev 2.2424247469366008

OPENEYE_Name cyclopentyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C(Cc4ccccc4)NC(=O)OC5CCCC5)O

Canonical_SMILES O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OC1CCCC1

InChI 1/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/m1/s1

AuxInfo 1/1/N:1,2,5,6,7,8,3,22,23,4,11,12,13,14,9,24,25,10,29,30,21,31,17,18,15,32,28,16,33,34,27,26,19,20,36,35,40,39,37,38,41/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;s22;s22;s23;s16;s21s26;s24s25;s17;s18;;s19s29s31;s30;s31s33;s19s26;s20s33;d19;d20;s27;s34;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s39;s40;/rC:7.4556,.4291,0;1.5699,-9.7645,0;;0,-1.0058,0;7.9581,-.4356,0;6.4556,.432,0;2.5699,-9.7675,0;1.0674,-8.8999,0;.868,.5079,0;.868,-1.5037,0;7.4555,-1.3061,0;5.953,-.4385,0;3.0725,-8.897,0;1.57,-8.0294,0;1.736,0,0;1.736,-1.0071,0;6.4504,-1.312,0;2.5751,-8.0235,0;4.2093,-3.1935,0;5.3072,-6.2916,0;2.6938,.311,0;7.5742,-9.3502,0;6.831,-10.0216,0;7.1675,-8.4351,0;5.9612,-9.5191,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.1732,-8.5416,0;5.5753,-2.8275,0;3.0752,-7.1575,0;4.5753,-4.5595,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.0752,-5.4255,0;4.2093,-2.1935,0;4.4412,-6.7915,0;3.3432,-3.6934,0;5.3073,-5.2916,0;4.5862,.6675,0;3.2092,-4.9255,0;6.1732,-6.7916,0;7.7056,.8621,0;1.3199,-10.1975,0;-.4337,.2487,0;-.4327,-1.2564,0;8.4581,-.4349,0;6.2063,.8654,0;2.8193,-10.2009,0;.5674,-8.9006,0;.868,1.0079,0;.8677,-2.0037,0;7.7068,-1.7384,0;5.453,-.437,0;3.5725,-8.8985,0;1.3187,-7.5971,0;2.4905,.7678,0;3.1268,.561,0;7.8685,-9.7544,0;8.0072,-9.1001,0;6.5372,-10.4262,0;7.2029,-10.3558,0;7.643,-8.2805,0;7.063,-7.9461,0;5.4861,-9.3633,0;5.7571,-9.9756,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.676,-8.4883,0;6.0083,-3.0775,0;5.1423,-2.5775,0;3.5082,-7.4075,0;2.6422,-6.9075,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.4412,-7.2915,0;4.4822,1.1565,0;2.7762,-5.1755,0;

Duplicates CHEMBL101560

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.sdf

Formula	C₃₄H₄₀N₂O₅
MW	556.7
InChIKey	UMNROTOYYWSPDV-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.62
logP	5.4327
PSA	107.89
MR	158.219
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.37385
PM7_Total_Energy_ev	-6566.07759
PM7_Electronic_Energy_ev	-73925.88062
PM7_Dipole_Debye	3.84003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	0.105
PM7_COSMO_Area_square_ang	508.5
PM7_COSMO_Volue_cubic_ang	714.26
PM7_Electron_Affinity_ev	-0.105
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	9.385
PM7_Global_Hardness_ev	4.6925
PM7_Global_Softness_ev	0.21310602024507191
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.173125
PM7_Electrophilicity_ev	2.2424247469366008
OPENEYE_Name	cyclopentyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2c3ccccc3CC2O)CC(C(Cc4ccccc4)NC(=O)OC5CCCC5)O
Canonical_SMILES	O=C(N[C@H]([C@H](C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1)O)Cc1ccccc1)OC1CCCC1
InChI	1/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H40N2O5/c37-30(29(20-24-13-5-2-6-14-24)35-34(40)41-27-16-8-9-17-27)22-26(19-23-11-3-1-4-12-23)33(39)36-32-28-18-10-7-15-25(28)21-31(32)38/h1-7,10-15,18,26-27,29-32,37-38H,8-9,16-17,19-22H2,(H,35,40)(H,36,39)/t26-,29+,30+,31-,32+/m1/s1
AuxInfo	1/1/N:1,2,5,6,7,8,3,22,23,4,11,12,13,14,9,24,25,10,29,30,21,31,17,18,15,32,28,16,33,34,27,26,19,20,36,35,40,39,37,38,41/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;;s22;s22;s23;s16;s21s26;s24s25;s17;s18;;s19s29s31;s30;s31s33;s19s26;s20s33;d19;d20;s27;s34;s20s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s39;s40;/rC:7.4556,.4291,0;1.5699,-9.7645,0;;0,-1.0058,0;7.9581,-.4356,0;6.4556,.432,0;2.5699,-9.7675,0;1.0674,-8.8999,0;.868,.5079,0;.868,-1.5037,0;7.4555,-1.3061,0;5.953,-.4385,0;3.0725,-8.897,0;1.57,-8.0294,0;1.736,0,0;1.736,-1.0071,0;6.4504,-1.312,0;2.5751,-8.0235,0;4.2093,-3.1935,0;5.3072,-6.2916,0;2.6938,.311,0;7.5742,-9.3502,0;6.831,-10.0216,0;7.1675,-8.4351,0;5.9612,-9.5191,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.1732,-8.5416,0;5.5753,-2.8275,0;3.0752,-7.1575,0;4.5753,-4.5595,0;5.0753,-3.6935,0;3.5752,-6.2915,0;4.0752,-5.4255,0;4.2093,-2.1935,0;4.4412,-6.7915,0;3.3432,-3.6934,0;5.3073,-5.2916,0;4.5862,.6675,0;3.2092,-4.9255,0;6.1732,-6.7916,0;7.7056,.8621,0;1.3199,-10.1975,0;-.4337,.2487,0;-.4327,-1.2564,0;8.4581,-.4349,0;6.2063,.8654,0;2.8193,-10.2009,0;.5674,-8.9006,0;.868,1.0079,0;.8677,-2.0037,0;7.7068,-1.7384,0;5.453,-.437,0;3.5725,-8.8985,0;1.3187,-7.5971,0;2.4905,.7678,0;3.1268,.561,0;7.8685,-9.7544,0;8.0072,-9.1001,0;6.5372,-10.4262,0;7.2029,-10.3558,0;7.643,-8.2805,0;7.063,-7.9461,0;5.4861,-9.3633,0;5.7571,-9.9756,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.676,-8.4883,0;6.0083,-3.0775,0;5.1423,-2.5775,0;3.5082,-7.4075,0;2.6422,-6.9075,0;4.1423,-4.3095,0;5.0083,-4.8095,0;5.5083,-3.9435,0;3.1422,-6.0415,0;4.5082,-5.6755,0;4.6423,-1.9435,0;4.4412,-7.2915,0;4.4822,1.1565,0;2.7762,-5.1755,0;
Duplicates	CHEMBL101560
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101560.sdf