CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104769 (4962)

Formula C₃₅H₅₂N₄O₅

MW 608.82

InChIKey BIDJEUJKSWDJKR-AKEVKKPTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.2

logP 5.5701

PSA 120

MR 182.661

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.20206

PM7_Total_Energy_ev -7224.45107

PM7_Electronic_Energy_ev -85409.85608

PM7_Dipole_Debye 2.29031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev 0.141

PM7_COSMO_Area_square_ang 595.43

PM7_COSMO_Volue_cubic_ang 805.3

PM7_Electron_Affinity_ev -0.141

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.183140503875969

OPENEYE_Name (2~{S})-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isopentyl-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

SMILES c1ccc(cc1)CC(C(CC(CCC(C)C)NC(=O)C(C(C)C)N2C(=O)NCCC2)O)NC(=O)COc3c(cccc3C)C

Canonical_SMILES CC(CC[C@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C

InChI 1/C35H52N4O5/c1-23(2)16-17-28(37-34(42)32(24(3)4)39-19-11-18-36-35(39)43)21-30(40)29(20-27-14-8-7-9-15-27)38-31(41)22-44-33-25(5)12-10-13-26(33)6/h7-10,12-15,23-24,28-30,32,40H,11,16-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,41)/f/h36-38H

InChI_3D 1S/C35H52N4O5/c1-23(2)16-17-28(37-34(42)32(24(3)4)39-19-11-18-36-35(39)43)21-30(40)29(20-27-14-8-7-9-15-27)38-31(41)22-44-33-25(5)12-10-13-26(33)6/h7-10,12-15,23-24,28-30,32,40H,11,16-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,41)/t28-,29-,30-,32-/m0/s1

AuxInfo 1/1/N:21,22,23,24,19,20,1,2,3,4,16,7,8,5,6,27,28,17,18,25,29,26,31,32,10,11,9,34,33,35,14,30,12,15,13,36,39,38,37,43,41,42,40,44/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(25,26)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;s16;s16;s10;s11;;;;;s9;s14;;s27;;s15;s21s22s27;s23s24s30;s25;s28s29;s29s33;s13s17;s13s18s30;s14s33;s15s34;d13;d14;d15;s35;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;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;s31;s32;s33;s34;s35;s36;s38;s39;s43;/rC:11.3179,-2.6614,0;11.3221,-1.6614,0;10.4526,-3.1627,0;12.6127,2.8061,0;10.4523,-1.1576,0;9.5827,-2.6589,0;12.114,1.9393,0;12.1164,3.6743,0;9.5782,-1.6538,0;11.1088,1.9407,0;11.1112,3.6757,0;10.6023,2.8089,0;1.7348,1.0051,0;7.8499,1.0806,0;3.7503,-.0118,0;;0,1.0051,0;.8674,-.4976,0;10.6102,1.0739,0;10.615,4.5439,0;4.5233,3.5852,0;5.8898,3.9494,0;3.6133,-2.2436,0;2.2467,-2.6078,0;8.7129,-1.1526,0;8.3511,1.946,0;4.8874,2.2187,0;4.3862,1.3534,0;6.1169,.351,0;3.2491,-.8771,0;5.3886,3.0841,0;2.7479,-1.7424,0;7.8475,-.6514,0;5.2515,.8522,0;6.9822,-.1502,0;.8674,1.5126,0;1.7348,0,0;8.3487,.2139,0;4.7503,-.0131,0;2.6023,1.5026,0;6.8499,1.082,0;3.2515,.855,0;6.481,-1.0155,0;8.8523,2.8113,0;11.7505,-2.912,0;11.7559,-1.4126,0;10.4526,-3.6627,0;13.1127,2.8054,0;10.4545,-.6576,0;9.1501,-2.9096,0;12.364,1.5063,0;12.3676,4.1066,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;10.1768,1.3232,0;11.0436,.8246,0;10.3609,.6405,0;10.1809,4.2958,0;11.0491,4.792,0;10.3668,4.978,0;4.7739,4.0179,0;4.2727,3.1526,0;4.0906,3.8358,0;6.3225,3.6988,0;5.4571,4.2,0;6.1404,4.3821,0;3.8639,-1.811,0;3.3627,-2.6763,0;4.0459,-2.4942,0;2.6794,-2.8584,0;1.8141,-2.3572,0;1.9961,-3.0404,0;8.9635,-.7199,0;8.4623,-1.5853,0;7.9185,2.1966,0;8.7838,1.6954,0;5.3201,1.9681,0;4.4547,2.4693,0;4.1356,.9207,0;3.9535,1.604,0;5.8663,-.0817,0;6.3675,.7837,0;3.6818,-1.1277,0;5.8213,2.8335,0;2.3153,-1.4918,0;7.5969,-1.0841,0;5.5021,1.2849,0;7.2328,.2825,0;.8674,2.0126,0;8.8487,.2132,0;4.9997,-.4465,0;5.981,-1.0148,0;

Duplicates CHEMBL104769

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.sdf

Formula	C₃₅H₅₂N₄O₅
MW	608.82
InChIKey	BIDJEUJKSWDJKR-AKEVKKPTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.2
logP	5.5701
PSA	120
MR	182.661
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.20206
PM7_Total_Energy_ev	-7224.45107
PM7_Electronic_Energy_ev	-85409.85608
PM7_Dipole_Debye	2.29031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	0.141
PM7_COSMO_Area_square_ang	595.43
PM7_COSMO_Volue_cubic_ang	805.3
PM7_Electron_Affinity_ev	-0.141
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.183140503875969
OPENEYE_Name	(2~{S})-~{N}-[(1~{S},3~{S},4~{S})-4-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1-isopentyl-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide
SMILES	c1ccc(cc1)CC(C(CC(CCC(C)C)NC(=O)C(C(C)C)N2C(=O)NCCC2)O)NC(=O)COc3c(cccc3C)C
Canonical_SMILES	CC(CC[C@H](NC(=O)[C@@H](N1CCCNC1=O)C(C)C)C[C@@H]([C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)O)C
InChI	1/C35H52N4O5/c1-23(2)16-17-28(37-34(42)32(24(3)4)39-19-11-18-36-35(39)43)21-30(40)29(20-27-14-8-7-9-15-27)38-31(41)22-44-33-25(5)12-10-13-26(33)6/h7-10,12-15,23-24,28-30,32,40H,11,16-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,41)/f/h36-38H
InChI_3D	1S/C35H52N4O5/c1-23(2)16-17-28(37-34(42)32(24(3)4)39-19-11-18-36-35(39)43)21-30(40)29(20-27-14-8-7-9-15-27)38-31(41)22-44-33-25(5)12-10-13-26(33)6/h7-10,12-15,23-24,28-30,32,40H,11,16-22H2,1-6H3,(H,36,43)(H,37,42)(H,38,41)/t28-,29-,30-,32-/m0/s1
AuxInfo	1/1/N:21,22,23,24,19,20,1,2,3,4,16,7,8,5,6,27,28,17,18,25,29,26,31,32,10,11,9,34,33,35,14,30,12,15,13,36,39,38,37,43,41,42,40,44/E:(1,2)(3,4)(5,6)(8,9)(12,13)(14,15)(25,26)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;s16;s16;s10;s11;;;;;s9;s14;;s27;;s15;s21s22s27;s23s24s30;s25;s28s29;s29s33;s13s17;s13s18s30;s14s33;s15s34;d13;d14;d15;s35;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;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;s31;s32;s33;s34;s35;s36;s38;s39;s43;/rC:11.3179,-2.6614,0;11.3221,-1.6614,0;10.4526,-3.1627,0;12.6127,2.8061,0;10.4523,-1.1576,0;9.5827,-2.6589,0;12.114,1.9393,0;12.1164,3.6743,0;9.5782,-1.6538,0;11.1088,1.9407,0;11.1112,3.6757,0;10.6023,2.8089,0;1.7348,1.0051,0;7.8499,1.0806,0;3.7503,-.0118,0;;0,1.0051,0;.8674,-.4976,0;10.6102,1.0739,0;10.615,4.5439,0;4.5233,3.5852,0;5.8898,3.9494,0;3.6133,-2.2436,0;2.2467,-2.6078,0;8.7129,-1.1526,0;8.3511,1.946,0;4.8874,2.2187,0;4.3862,1.3534,0;6.1169,.351,0;3.2491,-.8771,0;5.3886,3.0841,0;2.7479,-1.7424,0;7.8475,-.6514,0;5.2515,.8522,0;6.9822,-.1502,0;.8674,1.5126,0;1.7348,0,0;8.3487,.2139,0;4.7503,-.0131,0;2.6023,1.5026,0;6.8499,1.082,0;3.2515,.855,0;6.481,-1.0155,0;8.8523,2.8113,0;11.7505,-2.912,0;11.7559,-1.4126,0;10.4526,-3.6627,0;13.1127,2.8054,0;10.4545,-.6576,0;9.1501,-2.9096,0;12.364,1.5063,0;12.3676,4.1066,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;10.1768,1.3232,0;11.0436,.8246,0;10.3609,.6405,0;10.1809,4.2958,0;11.0491,4.792,0;10.3668,4.978,0;4.7739,4.0179,0;4.2727,3.1526,0;4.0906,3.8358,0;6.3225,3.6988,0;5.4571,4.2,0;6.1404,4.3821,0;3.8639,-1.811,0;3.3627,-2.6763,0;4.0459,-2.4942,0;2.6794,-2.8584,0;1.8141,-2.3572,0;1.9961,-3.0404,0;8.9635,-.7199,0;8.4623,-1.5853,0;7.9185,2.1966,0;8.7838,1.6954,0;5.3201,1.9681,0;4.4547,2.4693,0;4.1356,.9207,0;3.9535,1.604,0;5.8663,-.0817,0;6.3675,.7837,0;3.6818,-1.1277,0;5.8213,2.8335,0;2.3153,-1.4918,0;7.5969,-1.0841,0;5.5021,1.2849,0;7.2328,.2825,0;.8674,2.0126,0;8.8487,.2132,0;4.9997,-.4465,0;5.981,-1.0148,0;
Duplicates	CHEMBL104769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104769.sdf