CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102919_s0_p7_t0 (3029)

Formula C₂₉H₃₉N₈O₄

MW 563.68

InChIKey CYOWWXVXUCBAPM-ILLIGOOZNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.64

logP 0.0403

PSA 212.26

MR 169.391

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 496.27861

PM7_Total_Energy_ev -6733.88449

PM7_Electronic_Energy_ev -70115.32249

PM7_Dipole_Debye 18.14721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.381

PM7_LUMO_Energy_ev -9.241

PM7_COSMO_Area_square_ang 566.79

PM7_COSMO_Volue_cubic_ang 694.14

PM7_Electron_Affinity_ev 9.241

PM7_Ionization_Energy_ev 15.381

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -12.311

PM7_Electronigativity_ev 12.311

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 24.68415651465798

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-[(4~{a}~{S})-4-oxo-4~{a}~{H}-quinazolin-3-ium-2-carbonyl]-4-(diaminomethyleneammonio)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)C3=[NH+]C(=O)C4C=CC=CC4=N3)CCC[NH+]=C(N)N)[NH2+]C

Canonical_SMILES C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C1=[NH]C(=O)[C@@H]2C(=N1)C=CC=C2)CCC[NH]=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)/p+3/fC29H39N8O4/h32-33,35-36H,30-31H2/q+3

InChI_3D 1S/C29H38N8O4/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/h2-6,9-12,19,21-23,32-33,36H,7-8,13-17,30-31H2,1H3,(H,35,40)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;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;10.3855,-2.2579,0;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;10.6365,-1.8255,0;10.1346,-2.6903,0;10.818,-2.5089,0;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;9.7716,-1.3235,0;3.9078,-.2477,0;8.3539,4.8485,0;9.2697,-2.1884,0;

Duplicates CHEMBL102919_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.sdf

Formula	C₂₉H₃₉N₈O₄
MW	563.68
InChIKey	CYOWWXVXUCBAPM-ILLIGOOZNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.64
logP	0.0403
PSA	212.26
MR	169.391
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	496.27861
PM7_Total_Energy_ev	-6733.88449
PM7_Electronic_Energy_ev	-70115.32249
PM7_Dipole_Debye	18.14721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.381
PM7_LUMO_Energy_ev	-9.241
PM7_COSMO_Area_square_ang	566.79
PM7_COSMO_Volue_cubic_ang	694.14
PM7_Electron_Affinity_ev	9.241
PM7_Ionization_Energy_ev	15.381
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-12.311
PM7_Electronigativity_ev	12.311
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	24.68415651465798
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-[(4~{a}~{S})-4-oxo-4~{a}~{H}-quinazolin-3-ium-2-carbonyl]-4-(diaminomethyleneammonio)butyl]carbamoyl]pyrrolidin-1-yl]-1-benzyl-2-oxo-ethyl]-methyl-ammonium
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)C3=[NH+]C(=O)C4C=CC=CC4=N3)CCC[NH+]=C(N)N)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C1=[NH]C(=O)[C@@H]2C(=N1)C=CC=C2)CCC[NH]=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)/p+3/fC29H39N8O4/h32-33,35-36H,30-31H2/q+3
InChI_3D	1S/C29H38N8O4/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/h2-6,9-12,19,21-23,32-33,36H,7-8,13-17,30-31H2,1H3,(H,35,40)/p+1/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:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;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;10.3855,-2.2579,0;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;10.6365,-1.8255,0;10.1346,-2.6903,0;10.818,-2.5089,0;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;9.7716,-1.3235,0;3.9078,-.2477,0;8.3539,4.8485,0;9.2697,-2.1884,0;
Duplicates	CHEMBL102919_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102919_s0_p7_t0.sdf