CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102919_s0_p0_t0 (3027)

Formula C₂₉H₃₆N₈O₄

MW 560.65

InChIKey CYOWWXVXUCBAPM-BCNLSRPGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.64

logP 1.029

PSA 184.7

MR 166.208

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.22958

PM7_Total_Energy_ev -6716.63253

PM7_Electronic_Energy_ev -71274.63743

PM7_Dipole_Debye 5.61771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 537.2

PM7_COSMO_Volue_cubic_ang 681.54

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -5.1005

PM7_Electronigativity_ev 5.1005

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 3.679126042992505

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-[(4~{a}~{S})-4-oxo-4~{a}~{H}-quinazoline-2-carbonyl]-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)C3=NC(=O)C4C=CC=CC4=N3)CCCN=C(N)N)NC

Canonical_SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C1=NC(=O)[C@@H]2C(=N1)C=CC=C2)CCCN=C(N)N)Cc1ccccc1

InChI 1/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,19,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)/f/h35H,30-31H2

InChI_3D 1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,19,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)/t19-,21-,22+,23-/m0/s1

AuxInfo 1/1/N:23,1,2,3,9,7,25,18,4,5,10,8,26,19,27,20,24,6,21,11,28,29,22,14,12,13,15,16,17,34,35,37,32,30,36,31,33,39,38,40,41/E:(3,4)(9,10)(30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;s12;;;;;s18;s18;s10s11s13;s15s19;;s6;;s25;s25;s14s26;s16s24;d11s12;d12s13;d17s27;s16s20s22;s17;s17;s15s28;s23s29;d13;d14;d15;d16;s1;s2;s3;s4;s5;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s34;s34;s35;s35;s36;s37;/rC:10.6689,2.2146,0;11.1694,1.3488,0;9.6689,2.2198,0;10.6649,.4794,0;9.1643,1.3504,0;9.6597,.4758,0;0,1.0056,0;.8679,1.5135,0;;.8679,-.4977,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;4.9888,1.8834,0;5.8555,-.3484,0;7.7909,-.752,0;7.3536,5.7142,0;5.1869,-2.8277,0;4.6868,-1.96,0;6.1646,-2.618,0;1.7371,0,0;5.3558,-1.2146,0;9.5184,-2.7559,0;9.1577,-.3891,0;6.8544,3.116,0;6.3547,2.2498,0;7.3541,3.9822,0;5.855,1.3836,0;8.6558,-1.254,0;2.6012,1.5123,0;3.4748,.0023,0;7.8539,4.8484,0;6.2734,-1.6235,0;7.8533,6.5804,0;6.3536,5.7139,0;5.3552,.5175,0;9.5207,-1.7559,0;2.6037,-1.4989,0;4.9885,2.8834,0;6.8555,-.3481,0;7.7932,.248,0;10.9199,2.647,0;11.6694,1.3484,0;9.4205,2.6537,0;10.9151,.0466,0;8.6643,1.353,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;.8677,-.9977,0;4.7302,-3.0311,0;5.3419,-3.3031,0;4.3519,-1.5887,0;4.2823,-2.2539,0;6.2168,-3.1153,0;6.6646,-2.6191,0;1.7365,-.5,0;4.951,-.9211,0;10.0184,-2.7571,0;9.0184,-2.7548,0;9.5172,-3.2559,0;9.5902,-.6401,0;8.7253,-.1381,0;7.2875,2.8661,0;6.4213,3.3659,0;6.7878,2,0;5.9216,2.4997,0;7.7872,3.7323,0;6.9211,4.2321,0;6.288,1.1338,0;8.4048,-1.6864,0;8.3533,6.5806,0;7.6032,7.0134,0;6.1035,6.1469,0;6.1037,5.2808,0;4.8552,.5173,0;9.9542,-1.5069,0;

Duplicates CHEMBL102919_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.sdf

Formula	C₂₉H₃₆N₈O₄
MW	560.65
InChIKey	CYOWWXVXUCBAPM-BCNLSRPGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.64
logP	1.029
PSA	184.7
MR	166.208
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.22958
PM7_Total_Energy_ev	-6716.63253
PM7_Electronic_Energy_ev	-71274.63743
PM7_Dipole_Debye	5.61771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	537.2
PM7_COSMO_Volue_cubic_ang	681.54
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-5.1005
PM7_Electronigativity_ev	5.1005
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	3.679126042992505
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-[(4~{a}~{S})-4-oxo-4~{a}~{H}-quinazoline-2-carbonyl]-4-guanidino-butyl]-1-[(2~{R})-2-(methylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)C3=NC(=O)C4C=CC=CC4=N3)CCCN=C(N)N)NC
Canonical_SMILES	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C1=NC(=O)[C@@H]2C(=N1)C=CC=C2)CCCN=C(N)N)Cc1ccccc1
InChI	1/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,19,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)/f/h35H,30-31H2
InChI_3D	1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,19,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)/t19-,21-,22+,23-/m0/s1
AuxInfo	1/1/N:23,1,2,3,9,7,25,18,4,5,10,8,26,19,27,20,24,6,21,11,28,29,22,14,12,13,15,16,17,34,35,37,32,30,36,31,33,39,38,40,41/E:(3,4)(9,10)(30,31)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;d9;s8;;;s12;;;;;s18;s18;s10s11s13;s15s19;;s6;;s25;s25;s14s26;s16s24;d11s12;d12s13;d17s27;s16s20s22;s17;s17;s15s28;s23s29;d13;d14;d15;d16;s1;s2;s3;s4;s5;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s34;s34;s35;s35;s36;s37;/rC:10.6689,2.2146,0;11.1694,1.3488,0;9.6689,2.2198,0;10.6649,.4794,0;9.1643,1.3504,0;9.6597,.4758,0;0,1.0056,0;.8679,1.5135,0;;.8679,-.4977,0;1.7358,1.0056,0;3.4735,1.0079,0;2.6038,-.4989,0;4.9888,1.8834,0;5.8555,-.3484,0;7.7909,-.752,0;7.3536,5.7142,0;5.1869,-2.8277,0;4.6868,-1.96,0;6.1646,-2.618,0;1.7371,0,0;5.3558,-1.2146,0;9.5184,-2.7559,0;9.1577,-.3891,0;6.8544,3.116,0;6.3547,2.2498,0;7.3541,3.9822,0;5.855,1.3836,0;8.6558,-1.254,0;2.6012,1.5123,0;3.4748,.0023,0;7.8539,4.8484,0;6.2734,-1.6235,0;7.8533,6.5804,0;6.3536,5.7139,0;5.3552,.5175,0;9.5207,-1.7559,0;2.6037,-1.4989,0;4.9885,2.8834,0;6.8555,-.3481,0;7.7932,.248,0;10.9199,2.647,0;11.6694,1.3484,0;9.4205,2.6537,0;10.9151,.0466,0;8.6643,1.353,0;-.4337,1.2543,0;.8679,2.0135,0;-.4326,-.2506,0;.8677,-.9977,0;4.7302,-3.0311,0;5.3419,-3.3031,0;4.3519,-1.5887,0;4.2823,-2.2539,0;6.2168,-3.1153,0;6.6646,-2.6191,0;1.7365,-.5,0;4.951,-.9211,0;10.0184,-2.7571,0;9.0184,-2.7548,0;9.5172,-3.2559,0;9.5902,-.6401,0;8.7253,-.1381,0;7.2875,2.8661,0;6.4213,3.3659,0;6.7878,2,0;5.9216,2.4997,0;7.7872,3.7323,0;6.9211,4.2321,0;6.288,1.1338,0;8.4048,-1.6864,0;8.3533,6.5806,0;7.6032,7.0134,0;6.1035,6.1469,0;6.1037,5.2808,0;4.8552,.5173,0;9.9542,-1.5069,0;
Duplicates	CHEMBL102919_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p0_t0.sdf