CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108470_p0 (9064)

Formula C₃₀H₃₇N₅O₄

MW 531.65

InChIKey MCWWAEOCNFUYJG-LHOODIDUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 14

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 3.11

logP 4.1977

PSA 148.9

MR 150.209

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.58121

PM7_Total_Energy_ev -6296.07683

PM7_Electronic_Energy_ev -63305.56378

PM7_Dipole_Debye 5.2238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 538.96

PM7_COSMO_Volue_cubic_ang 674.99

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.6485

PM7_Electronigativity_ev 4.6485

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.7286970892789495

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

SMILES C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CC2CCCCC2)N=C(N)N)c3ccccc3

Canonical_SMILES COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H](N=C(N)N)CC1CCCCC1

InChI 1/C30H37N5O4/c1-39-29(38)26(19-24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21)34-27(36)20-33-28(37)25(35-30(31)32)18-23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23,25-26H,3,6-7,10-11,18-20H2,1H3,(H,33,37)(H,34,36)(H4,31,32,35)/f/h33-34H,31-32H2

InChI_3D 1S/C30H37N5O4/c1-39-29(38)26(19-24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21)34-27(36)20-33-28(37)25(35-30(31)32)18-23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23,25-26H,3,6-7,10-11,18-20H2,1H3,(H,33,37)(H,34,36)(H4,31,32,35)/t25-,26+/m1/s1

AuxInfo 1/1/N:25,3,19,4,5,20,21,6,7,22,23,1,2,8,9,10,11,28,26,27,12,13,24,14,29,30,15,16,17,18,32,33,34,35,31,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(31,32)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s20;s21;s22s23;;s14;s15;s24;s16s28;s17s26;d18s29;s18;s18;s16s27;s15s30;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;s28;s29;s30;s32;s32;s33;s33;s34;s35;/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;-.866,10.5208,0;-1.7321,13.0208,0;1,9.0208,0;-2.5981,15.5208,0;2.5555,15.3161,0;1.6161,15.659,0;2.7339,14.3321,0;.8473,15.0114,0;1.9651,13.6845,0;1.0179,14.0208,0;2.5,9.8868,0;0,8.0208,0;-.866,11.5208,0;-.7321,14.0208,0;-1.7321,14.0208,0;0,9.0208,0;-1.7321,15.0208,0;-2.5981,16.5208,0;-3.4641,15.0208,0;-.866,12.5208,0;0,10.0208,0;-1.7321,10.0208,0;-2.5981,12.5208,0;1.5,8.1548,0;1.5,9.8868,0;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;3.0555,15.3176,0;2.6418,15.8086,0;1.866,16.092,0;1.2327,15.98,0;2.9852,13.8998,0;3.2031,14.505,0;.5973,15.4444,0;.3771,14.8413,0;1.7177,13.25,0;2.3494,13.3646,0;.9331,13.5281,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-1.366,11.5208,0;-.366,11.5208,0;-.7321,14.5208,0;-.7321,13.5208,0;-2.2321,14.0208,0;-.5,9.0208,0;-2.1651,16.7708,0;-3.0311,16.7708,0;-3.8971,15.2708,0;-3.4641,14.5208,0;-.433,12.7708,0;.433,10.2708,0;

Duplicates CHEMBL108470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.sdf

Formula	C₃₀H₃₇N₅O₄
MW	531.65
InChIKey	MCWWAEOCNFUYJG-LHOODIDUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	14
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	3.11
logP	4.1977
PSA	148.9
MR	150.209
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.58121
PM7_Total_Energy_ev	-6296.07683
PM7_Electronic_Energy_ev	-63305.56378
PM7_Dipole_Debye	5.2238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	538.96
PM7_COSMO_Volue_cubic_ang	674.99
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.6485
PM7_Electronigativity_ev	4.6485
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.7286970892789495
OPENEYE_Name	methyl (2~{S})-2-[[2-[[(2~{R})-3-cyclohexyl-2-guanidino-propanoyl]amino]acetyl]amino]-3-[4-(2-phenylethynyl)phenyl]propanoate
SMILES	C(#Cc1ccc(cc1)CC(C(=O)OC)NC(=O)CNC(=O)C(CC2CCCCC2)N=C(N)N)c3ccccc3
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)C#Cc1ccccc1)NC(=O)CNC(=O)[C@H](N=C(N)N)CC1CCCCC1
InChI	1/C30H37N5O4/c1-39-29(38)26(19-24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21)34-27(36)20-33-28(37)25(35-30(31)32)18-23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23,25-26H,3,6-7,10-11,18-20H2,1H3,(H,33,37)(H,34,36)(H4,31,32,35)/f/h33-34H,31-32H2
InChI_3D	1S/C30H37N5O4/c1-39-29(38)26(19-24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21)34-27(36)20-33-28(37)25(35-30(31)32)18-23-10-6-3-7-11-23/h2,4-5,8-9,14-17,23,25-26H,3,6-7,10-11,18-20H2,1H3,(H,33,37)(H,34,36)(H4,31,32,35)/t25-,26+/m1/s1
AuxInfo	1/1/N:25,3,19,4,5,20,21,6,7,22,23,1,2,8,9,10,11,28,26,27,12,13,24,14,29,30,15,16,17,18,32,33,34,35,31,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(31,32)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;s9;s1d6s7;s2s8d9;s10d11;;;;;;s19;s19;s20;s21;s22s23;;s14;s15;s24;s16s28;s17s26;d18s29;s18;s18;s16s27;s15s30;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;s28;s29;s30;s32;s32;s33;s33;s34;s35;/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;-.866,10.5208,0;-1.7321,13.0208,0;1,9.0208,0;-2.5981,15.5208,0;2.5555,15.3161,0;1.6161,15.659,0;2.7339,14.3321,0;.8473,15.0114,0;1.9651,13.6845,0;1.0179,14.0208,0;2.5,9.8868,0;0,8.0208,0;-.866,11.5208,0;-.7321,14.0208,0;-1.7321,14.0208,0;0,9.0208,0;-1.7321,15.0208,0;-2.5981,16.5208,0;-3.4641,15.0208,0;-.866,12.5208,0;0,10.0208,0;-1.7321,10.0208,0;-2.5981,12.5208,0;1.5,8.1548,0;1.5,9.8868,0;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;3.0555,15.3176,0;2.6418,15.8086,0;1.866,16.092,0;1.2327,15.98,0;2.9852,13.8998,0;3.2031,14.505,0;.5973,15.4444,0;.3771,14.8413,0;1.7177,13.25,0;2.3494,13.3646,0;.9331,13.5281,0;2.5,10.3868,0;2.5,9.3868,0;3,9.8868,0;-.5,8.0208,0;.5,8.0208,0;-1.366,11.5208,0;-.366,11.5208,0;-.7321,14.5208,0;-.7321,13.5208,0;-2.2321,14.0208,0;-.5,9.0208,0;-2.1651,16.7708,0;-3.0311,16.7708,0;-3.8971,15.2708,0;-3.4641,14.5208,0;-.433,12.7708,0;.433,10.2708,0;
Duplicates	CHEMBL108470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108470_p0.sdf