CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101855_p7 (1995)

Formula C₂₈H₃₈N₈O₃

MW 534.66

InChIKey DPKBODMBRLVNFI-PTKHHRAANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.64

logP 2.0231

PSA 187.66

MR 155.287

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 279.19391

PM7_Total_Energy_ev -6313.50768

PM7_Electronic_Energy_ev -63938.93606

PM7_Dipole_Debye 16.99637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.689

PM7_LUMO_Energy_ev -5.546

PM7_COSMO_Area_square_ang 551.95

PM7_COSMO_Volue_cubic_ang 667.77

PM7_Electron_Affinity_ev 5.546

PM7_Ionization_Energy_ev 12.689

PM7_Energy_Gap_ev 7.143

PM7_Global_Hardness_ev 3.5715

PM7_Global_Softness_ev 0.2799944001119978

PM7_Chemical_Potential_ev -9.1175

PM7_Electronigativity_ev 9.1175

PM7_Back_Donation_Energy_ev -0.892875

PM7_Electrophilicity_ev 11.63780011899762

OPENEYE_Name [(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-(1~{H}-benzimidazole-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)c3nc4ccccc4[nH]3)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)c1nc2c([nH]1)cccc2)CCC[NH]=C(N)N)Cc1ccccc1

InChI 1/C28H36N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31H,7-8,13-17H2,1H3,(H,33,34)(H,35,38)(H4,29,30,32)/p+2/fC28H38N8O3/h31-33,35H,29-30H2/q+2

InChI_3D 1S/C28H37N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31-32H,7-8,13-17,29-30H2,1H3,(H,33,34)(H,35,38)/p+1/t21-,22+,23-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,24,18,6,7,8,9,25,19,26,20,23,10,11,12,27,28,21,14,13,15,16,17,33,34,36,30,29,31,35,32,37,38,39/E:(3,4)(5,6)(9,10)(11,12)(19,20)(29,30)(33,34)/F:22,1,2,3,5,4,24,18,6,7,9,8,25,19,26,20,23,10,12,11,27,28,21,14,13,15,16,17,33,34,36,30,31,29,35,32,37,38,39/E:(3,4)(9,10)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s12s13;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s33;s33;s34;s34;s35;s36;s30;s36;/rC:8.9705,-6.1678,0;7.9705,-6.1681,0;9.4753,-5.3045,0;;0,1.0058,0;7.4701,-5.2963,0;8.9749,-4.4327,0;.868,-.4979,0;.868,1.5137,0;7.9698,-4.4242,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;6.4019,-.1316,0;6.4763,-1.8223,0;7.0355,5.6986,0;3.9332,-2.319,0;3.9343,-1.3175,0;4.8847,-2.6265,0;4.8864,-1.0067,0;8.7087,-1.694,0;7.472,-3.5569,0;6.5356,3.1005,0;6.0357,2.2344,0;7.0356,3.9665,0;5.5357,1.3684,0;6.9741,-2.6896,0;2.6938,-.3126,0;7.5355,4.8326,0;2.6938,1.3168,0;5.4763,-1.8198,0;7.5354,6.5646,0;6.0355,5.6985,0;6.4018,.8684,0;7.8414,-2.1918,0;5.5358,-.3637,0;7.2679,-.6315,0;6.9785,-.9576,0;9.2194,-6.6014,0;7.72,-6.6009,0;9.9753,-5.3065,0;-.4327,-.2506,0;-.4337,1.2545,0;6.9701,-5.2966,0;9.2272,-4.001,0;.8677,-.9979,0;.868,2.0137,0;3.436,-2.2667,0;3.8297,-2.8082,0;3.83,-.8285,0;3.437,-1.3697,0;4.6812,-3.0832,0;5.3171,-2.8775,0;4.6827,-.5501,0;8.4598,-1.2603,0;8.9576,-2.1276,0;9.1424,-1.4451,0;7.0383,-3.8058,0;7.9056,-3.308,0;6.9687,2.8505,0;6.1026,3.3504,0;5.6027,2.4844,0;6.4687,1.9844,0;7.4686,3.7165,0;6.6026,4.2165,0;5.1027,1.6183,0;6.5405,-2.9385,0;2.8483,1.7923,0;8.0354,6.5647,0;7.2854,6.9976,0;5.7855,6.1315,0;5.7855,5.2655,0;6.8348,1.1184,0;7.5925,-1.7582,0;8.0355,4.8326,0;8.0903,-2.6254,0;

Duplicates CHEMBL101855_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.sdf

Formula	C₂₈H₃₈N₈O₃
MW	534.66
InChIKey	DPKBODMBRLVNFI-PTKHHRAANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.64
logP	2.0231
PSA	187.66
MR	155.287
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	279.19391
PM7_Total_Energy_ev	-6313.50768
PM7_Electronic_Energy_ev	-63938.93606
PM7_Dipole_Debye	16.99637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.689
PM7_LUMO_Energy_ev	-5.546
PM7_COSMO_Area_square_ang	551.95
PM7_COSMO_Volue_cubic_ang	667.77
PM7_Electron_Affinity_ev	5.546
PM7_Ionization_Energy_ev	12.689
PM7_Energy_Gap_ev	7.143
PM7_Global_Hardness_ev	3.5715
PM7_Global_Softness_ev	0.2799944001119978
PM7_Chemical_Potential_ev	-9.1175
PM7_Electronigativity_ev	9.1175
PM7_Back_Donation_Energy_ev	-0.892875
PM7_Electrophilicity_ev	11.63780011899762
OPENEYE_Name	[(1~{R})-2-[(2~{S})-2-[[(1~{S})-1-(1~{H}-benzimidazole-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)c3nc4ccccc4[nH]3)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)c1nc2c([nH]1)cccc2)CCC[NH]=C(N)N)Cc1ccccc1
InChI	1/C28H36N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31H,7-8,13-17H2,1H3,(H,33,34)(H,35,38)(H4,29,30,32)/p+2/fC28H38N8O3/h31-33,35H,29-30H2/q+2
InChI_3D	1S/C28H37N8O3/c1-31-22(17-18-9-3-2-4-10-18)27(39)36-16-8-14-23(36)26(38)35-21(13-7-15-32-28(29)30)24(37)25-33-19-11-5-6-12-20(19)34-25/h2-6,9-12,21-23,31-32H,7-8,13-17,29-30H2,1H3,(H,33,34)(H,35,38)/p+1/t21-,22+,23-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,24,18,6,7,8,9,25,19,26,20,23,10,11,12,27,28,21,14,13,15,16,17,33,34,36,30,29,31,35,32,37,38,39/E:(3,4)(5,6)(9,10)(11,12)(19,20)(29,30)(33,34)/F:22,1,2,3,5,4,24,18,6,7,9,8,25,19,26,20,23,10,12,11,27,28,21,14,13,15,16,17,33,34,36,30,31,29,35,32,37,38,39/E:(3,4)(9,10)(29,30)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;s10;;s24;s24;s14s25;s16s23;s11d13;d17s26;s12s13;s16s20s21;s17;s17;s15s27;s22s28;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s33;s33;s34;s34;s35;s36;s30;s36;/rC:8.9705,-6.1678,0;7.9705,-6.1681,0;9.4753,-5.3045,0;;0,1.0058,0;7.4701,-5.2963,0;8.9749,-4.4327,0;.868,-.4979,0;.868,1.5137,0;7.9698,-4.4242,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;6.4019,-.1316,0;6.4763,-1.8223,0;7.0355,5.6986,0;3.9332,-2.319,0;3.9343,-1.3175,0;4.8847,-2.6265,0;4.8864,-1.0067,0;8.7087,-1.694,0;7.472,-3.5569,0;6.5356,3.1005,0;6.0357,2.2344,0;7.0356,3.9665,0;5.5357,1.3684,0;6.9741,-2.6896,0;2.6938,-.3126,0;7.5355,4.8326,0;2.6938,1.3168,0;5.4763,-1.8198,0;7.5354,6.5646,0;6.0355,5.6985,0;6.4018,.8684,0;7.8414,-2.1918,0;5.5358,-.3637,0;7.2679,-.6315,0;6.9785,-.9576,0;9.2194,-6.6014,0;7.72,-6.6009,0;9.9753,-5.3065,0;-.4327,-.2506,0;-.4337,1.2545,0;6.9701,-5.2966,0;9.2272,-4.001,0;.8677,-.9979,0;.868,2.0137,0;3.436,-2.2667,0;3.8297,-2.8082,0;3.83,-.8285,0;3.437,-1.3697,0;4.6812,-3.0832,0;5.3171,-2.8775,0;4.6827,-.5501,0;8.4598,-1.2603,0;8.9576,-2.1276,0;9.1424,-1.4451,0;7.0383,-3.8058,0;7.9056,-3.308,0;6.9687,2.8505,0;6.1026,3.3504,0;5.6027,2.4844,0;6.4687,1.9844,0;7.4686,3.7165,0;6.6026,4.2165,0;5.1027,1.6183,0;6.5405,-2.9385,0;2.8483,1.7923,0;8.0354,6.5647,0;7.2854,6.9976,0;5.7855,6.1315,0;5.7855,5.2655,0;6.8348,1.1184,0;7.5925,-1.7582,0;8.0355,4.8326,0;8.0903,-2.6254,0;
Duplicates	CHEMBL101855_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p7.sdf