CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107371_p0 (7866)

Formula C₂₉H₃₅N₅O₄

MW 517.63

InChIKey GPTIUQHAKSANDO-VYNZLCONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 3.8076

PSA 148.9

MR 145.402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.45463

PM7_Total_Energy_ev -6146.06526

PM7_Electronic_Energy_ev -61265.92775

PM7_Dipole_Debye 5.111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 518.88

PM7_COSMO_Volue_cubic_ang 652.23

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.6355

PM7_Electronigativity_ev 4.6355

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.72446560796247

OPENEYE_Name methyl (2~{S})-2-[[2-[[(2~{R})-2-cyclohexyl-2-guanidino-acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(C2CCCCC2)N=C(N)N)c3ccccc3

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N

InChI 1/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/f/h32-33H,30-31H2

InChI_3D 1S/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/t24-,26+/m0/s1

AuxInfo 1/1/N:25,3,19,4,5,20,21,6,7,22,23,1,2,8,9,10,11,26,27,12,13,14,24,29,15,28,16,17,18,31,32,33,34,30,35,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(30,31)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s20;s21;s22s23;;s14;s15;s16s24;s17s26;d18s28;s18;s18;s16s27;s15s29;d15;d16;d17;s17s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;s31;s32;s32;s33;s34;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.5,9.8868,0;4,10.7529,0;-1,9.0208,0;5.866,9.2529,0;6.2953,14.0404,0;6.6382,13.101,0;5.3113,14.2188,0;5.9905,12.3322,0;4.6637,13.4501,0;5,12.5029,0;-2.5,8.1548,0;0,8.0208,0;2.5,9.8868,0;5,10.7529,0;0,9.0208,0;5,9.7529,0;5.866,8.2529,0;6.732,9.7529,0;3.5,9.8868,0;1,9.0208,0;1,10.7529,0;3.5,11.6189,0;-1.5,9.8868,0;-1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;6.2967,14.5404,0;6.7878,14.1267,0;7.0712,13.351,0;6.9592,12.7176,0;4.879,14.4701,0;5.4841,14.688,0;6.4236,12.0822,0;5.8205,11.862,0;4.2292,13.2026,0;4.3438,13.8343,0;4.5073,12.418,0;-2.5,7.6548,0;-2.5,8.6548,0;-3,8.1548,0;-.5,8.0208,0;.5,8.0208,0;2.5,10.3868,0;2.5,9.3868,0;5.5,10.7529,0;0,9.5208,0;5.433,8.0029,0;6.299,8.0029,0;7.1651,9.5029,0;6.732,10.2529,0;3.75,9.4538,0;1.25,8.5878,0;

Duplicates CHEMBL107371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.sdf

Formula	C₂₉H₃₅N₅O₄
MW	517.63
InChIKey	GPTIUQHAKSANDO-VYNZLCONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	3.8076
PSA	148.9
MR	145.402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.45463
PM7_Total_Energy_ev	-6146.06526
PM7_Electronic_Energy_ev	-61265.92775
PM7_Dipole_Debye	5.111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	518.88
PM7_COSMO_Volue_cubic_ang	652.23
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.6355
PM7_Electronigativity_ev	4.6355
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.72446560796247
OPENEYE_Name	methyl (2~{S})-2-[[2-[[(2~{R})-2-cyclohexyl-2-guanidino-acetyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(C2CCCCC2)N=C(N)N)c3ccccc3
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C1CCCCC1)N=C(N)N
InChI	1/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/f/h32-33H,30-31H2
InChI_3D	1S/C29H35N5O4/c1-38-28(37)24(18-22-16-14-21(15-17-22)13-12-20-8-4-2-5-9-20)33-25(35)19-32-27(36)26(34-29(30)31)23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23-24,26H,3,6-7,10-11,18-19H2,1H3,(H,32,36)(H,33,35)(H4,30,31,34)/t24-,26+/m0/s1
AuxInfo	1/1/N:25,3,19,4,5,20,21,6,7,22,23,1,2,8,9,10,11,26,27,12,13,14,24,29,15,28,16,17,18,31,32,33,34,30,35,36,37,38/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(30,31)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s20;s21;s22s23;;s14;s15;s16s24;s17s26;d18s28;s18;s18;s16s27;s15s29;d15;d16;d17;s17s25;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s31;s31;s32;s32;s33;s34;/rC:0,3.0104,0;0,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;1.5,9.8868,0;4,10.7529,0;-1,9.0208,0;5.866,9.2529,0;6.2953,14.0404,0;6.6382,13.101,0;5.3113,14.2188,0;5.9905,12.3322,0;4.6637,13.4501,0;5,12.5029,0;-2.5,8.1548,0;0,8.0208,0;2.5,9.8868,0;5,10.7529,0;0,9.0208,0;5,9.7529,0;5.866,8.2529,0;6.732,9.7529,0;3.5,9.8868,0;1,9.0208,0;1,10.7529,0;3.5,11.6189,0;-1.5,9.8868,0;-1.5,8.1548,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3002,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;6.2967,14.5404,0;6.7878,14.1267,0;7.0712,13.351,0;6.9592,12.7176,0;4.879,14.4701,0;5.4841,14.688,0;6.4236,12.0822,0;5.8205,11.862,0;4.2292,13.2026,0;4.3438,13.8343,0;4.5073,12.418,0;-2.5,7.6548,0;-2.5,8.6548,0;-3,8.1548,0;-.5,8.0208,0;.5,8.0208,0;2.5,10.3868,0;2.5,9.3868,0;5.5,10.7529,0;0,9.5208,0;5.433,8.0029,0;6.299,8.0029,0;7.1651,9.5029,0;6.732,10.2529,0;3.75,9.4538,0;1.25,8.5878,0;
Duplicates	CHEMBL107371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107371_p0.sdf