CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101855_p0 (1994)

Formula C₂₈H₃₆N₈O₃

MW 532.64

InChIKey DPKBODMBRLVNFI-KDOWMEGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.64

logP 3.226

PSA 171.59

MR 153.066

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.44703

PM7_Total_Energy_ev -6299.93949

PM7_Electronic_Energy_ev -65907.04736

PM7_Dipole_Debye 6.90047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 515.63

PM7_COSMO_Volue_cubic_ang 656.05

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 2.8913354727227847

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-(1~{H}-benzimidazole-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)c3nc4ccccc4[nH]3)CCCN=C(N)N)NC

Canonical_SMILES CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c([nH]1)cccc2)CCCN=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)/f/h33,35H,29-30H2

InChI_3D 1S/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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.1199,-2.0522,0;10.1202,-3.0523,0;9.2566,-1.5475,0;;0,1.0058,0;9.2484,-3.5526,0;8.3848,-2.0479,0;.868,-.4979,0;.868,1.5137,0;8.3763,-3.053,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.6699,-1.8637,0;6.1439,-3.1813,0;8.9998,2.6365,0;2.8508,-3.6761,0;2.8518,-2.6746,0;3.8023,-3.9836,0;3.8039,-2.3638,0;6.6373,-5.7807,0;7.509,-3.5508,0;7.2678,.6364,0;6.4018,.1364,0;8.1338,1.1365,0;5.5358,-.3637,0;6.6417,-4.0486,0;2.6938,-.3126,0;8.9998,1.6365,0;2.6938,1.3168,0;4.3939,-3.1769,0;9.8658,3.1366,0;8.1337,3.1365,0;4.6699,-.8637,0;7.1395,-4.9159,0;5.5357,1.3684,0;5.536,-2.3637,0;6.6461,-2.3166,0;10.5535,-1.8033,0;10.553,-3.3027,0;9.2585,-1.0475,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2487,-4.0526,0;7.9531,-1.7955,0;.8677,-.9979,0;.868,2.0137,0;2.3535,-3.6238,0;2.7472,-4.1653,0;2.7476,-2.1856,0;2.3545,-2.7268,0;3.5987,-4.4403,0;4.2347,-4.2346,0;3.6002,-1.9072,0;6.2049,-5.5296,0;7.0697,-6.0318,0;6.3862,-6.213,0;7.7579,-3.9845,0;7.2601,-3.1172,0;7.5179,.2034,0;7.0178,1.0694,0;6.6519,-.2966,0;6.1518,.5694,0;8.3839,.7035,0;7.8838,1.5695,0;5.7859,-.7967,0;6.2081,-4.2975,0;2.8483,1.7923,0;10.2988,2.8866,0;9.8657,3.6366,0;8.1337,3.6365,0;7.7007,2.8864,0;4.2368,-.6138,0;7.6395,-4.9172,0;

Duplicates CHEMBL101855_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.sdf

Formula	C₂₈H₃₆N₈O₃
MW	532.64
InChIKey	DPKBODMBRLVNFI-KDOWMEGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.64
logP	3.226
PSA	171.59
MR	153.066
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.44703
PM7_Total_Energy_ev	-6299.93949
PM7_Electronic_Energy_ev	-65907.04736
PM7_Dipole_Debye	6.90047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	515.63
PM7_COSMO_Volue_cubic_ang	656.05
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	2.8913354727227847
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-(1~{H}-benzimidazole-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)c3nc4ccccc4[nH]3)CCCN=C(N)N)NC
Canonical_SMILES	CN[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c([nH]1)cccc2)CCCN=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)/f/h33,35H,29-30H2
InChI_3D	1S/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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.1199,-2.0522,0;10.1202,-3.0523,0;9.2566,-1.5475,0;;0,1.0058,0;9.2484,-3.5526,0;8.3848,-2.0479,0;.868,-.4979,0;.868,1.5137,0;8.3763,-3.053,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.0358,.5023,0;4.6699,-1.8637,0;6.1439,-3.1813,0;8.9998,2.6365,0;2.8508,-3.6761,0;2.8518,-2.6746,0;3.8023,-3.9836,0;3.8039,-2.3638,0;6.6373,-5.7807,0;7.509,-3.5508,0;7.2678,.6364,0;6.4018,.1364,0;8.1338,1.1365,0;5.5358,-.3637,0;6.6417,-4.0486,0;2.6938,-.3126,0;8.9998,1.6365,0;2.6938,1.3168,0;4.3939,-3.1769,0;9.8658,3.1366,0;8.1337,3.1365,0;4.6699,-.8637,0;7.1395,-4.9159,0;5.5357,1.3684,0;5.536,-2.3637,0;6.6461,-2.3166,0;10.5535,-1.8033,0;10.553,-3.3027,0;9.2585,-1.0475,0;-.4327,-.2506,0;-.4337,1.2545,0;9.2487,-4.0526,0;7.9531,-1.7955,0;.8677,-.9979,0;.868,2.0137,0;2.3535,-3.6238,0;2.7472,-4.1653,0;2.7476,-2.1856,0;2.3545,-2.7268,0;3.5987,-4.4403,0;4.2347,-4.2346,0;3.6002,-1.9072,0;6.2049,-5.5296,0;7.0697,-6.0318,0;6.3862,-6.213,0;7.7579,-3.9845,0;7.2601,-3.1172,0;7.5179,.2034,0;7.0178,1.0694,0;6.6519,-.2966,0;6.1518,.5694,0;8.3839,.7035,0;7.8838,1.5695,0;5.7859,-.7967,0;6.2081,-4.2975,0;2.8483,1.7923,0;10.2988,2.8866,0;9.8657,3.6366,0;8.1337,3.6365,0;7.7007,2.8864,0;4.2368,-.6138,0;7.6395,-4.9172,0;
Duplicates	CHEMBL101855_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101855_p0.sdf