CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194503_s0_p0 (2537117)

Formula C₂₈H₄₉N₁₁O₅

MW 619.77

InChIKey IJUFAKLCPMNIBZ-VCPJKCTGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 16

HB_Donor 10

HB_Acceptor 5

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.95

logP 3.005

PSA 286.45

MR 166.841

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.79726

PM7_Total_Energy_ev -7625.88903

PM7_Electronic_Energy_ev -84553.898

PM7_Dipole_Debye 9.53599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev 0.19

PM7_COSMO_Area_square_ang 621.88

PM7_COSMO_Volue_cubic_ang 789.7

PM7_Electron_Affinity_ev -0.19

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.071248227932218

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-(benzylamino)propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoic acid

SMILES c1ccc(cc1)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCCN)C

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NCc1ccccc1)C

InChI 1/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/f/h30,32,34-35,37-39,43H,31,33H2

InChI_3D 1S/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,43,44/E:(3,4)(9,10)(30,31)(32,33)(43,44)/F:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,44,43/E:(3,4)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;;s15;s17;s18;s16;s17;s18;s7s13;s8s19;s9s20;s10s21;w11;w12;s11;s12;s22;s7s26;s8s27;s9s28;s11s23;s12s24;s14s25;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-3.4641,7.0104,0;-5.6962,6.1444,0;-4.8301,3.9123,0;-8.6603,10.0104,0;-7.1962,.0822,0;-.366,5.3764,0;0,3.0104,0;-1.5981,8.2425,0;-1.0981,9.1085,0;-6.9282,8.0104,0;-6.6962,2.6803,0;-2.0981,7.3764,0;-6.0622,7.5104,0;-6.1962,3.5463,0;-.5981,9.9745,0;-7.7942,8.5104,0;-7.1962,1.8142,0;-.866,4.5104,0;-2.5981,6.5104,0;-5.1962,7.0104,0;-5.6962,4.4123,0;-7.7942,10.5104,0;-7.6962,-.7838,0;-9.5263,10.5104,0;-6.1962,.0822,0;-.0981,10.8405,0;-1.7321,6.0104,0;-4.3301,6.5104,0;-5.1962,5.2783,0;-8.6603,9.0104,0;-7.6962,.9482,0;0,4.0104,0;-2.5981,4.5104,0;-3.4641,8.0104,0;-6.6962,6.1444,0;-4.8301,2.9123,0;-3.9641,4.4123,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,5.6264,0;.067,5.1264,0;-.116,5.8094,0;.5,3.0104,0;-.5,3.0104,0;-2.0311,8.4925,0;-1.1651,7.9925,0;-1.5311,9.3585,0;-.6651,8.8585,0;-6.6782,8.4434,0;-7.1782,7.5774,0;-6.2631,2.4303,0;-7.1292,2.9303,0;-2.5311,7.6264,0;-1.6651,7.1264,0;-5.8122,7.9434,0;-6.3122,7.0774,0;-6.6292,3.7963,0;-5.7631,3.2963,0;-.1651,9.7245,0;-1.0311,10.2245,0;-7.5442,8.9434,0;-8.0442,8.0774,0;-6.7631,1.5642,0;-7.6292,2.0642,0;-1.116,4.0774,0;-2.8481,6.0774,0;-4.9462,7.4434,0;-6.1292,4.6623,0;-7.7942,11.0104,0;-8.1962,-.7838,0;-9.9593,10.2604,0;-9.5263,11.0104,0;-5.9462,-.3508,0;-5.9462,.5152,0;.4019,10.8405,0;-.3481,11.2735,0;-1.299,6.2604,0;-4.3301,6.0104,0;-4.6962,5.2783,0;-9.0933,8.7604,0;-8.1962,.9482,0;.433,4.2604,0;-3.5311,4.1623,0;

Duplicates CHEMBL5194503_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.sdf

Formula	C₂₈H₄₉N₁₁O₅
MW	619.77
InChIKey	IJUFAKLCPMNIBZ-VCPJKCTGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	16
HB_Donor	10
HB_Acceptor	5
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.95
logP	3.005
PSA	286.45
MR	166.841
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.79726
PM7_Total_Energy_ev	-7625.88903
PM7_Electronic_Energy_ev	-84553.898
PM7_Dipole_Debye	9.53599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	0.19
PM7_COSMO_Area_square_ang	621.88
PM7_COSMO_Volue_cubic_ang	789.7
PM7_Electron_Affinity_ev	-0.19
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.071248227932218
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-2-(benzylamino)propanoyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoic acid
SMILES	c1ccc(cc1)CNC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCCN)C
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NCc1ccccc1)C
InChI	1/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/f/h30,32,34-35,37-39,43H,31,33H2
InChI_3D	1S/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/t18-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,43,44/E:(3,4)(9,10)(30,31)(32,33)(43,44)/F:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,44,43/E:(3,4)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;;s15;s17;s18;s16;s17;s18;s7s13;s8s19;s9s20;s10s21;w11;w12;s11;s12;s22;s7s26;s8s27;s9s28;s11s23;s12s24;s14s25;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s44;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,5.0104,0;-3.4641,7.0104,0;-5.6962,6.1444,0;-4.8301,3.9123,0;-8.6603,10.0104,0;-7.1962,.0822,0;-.366,5.3764,0;0,3.0104,0;-1.5981,8.2425,0;-1.0981,9.1085,0;-6.9282,8.0104,0;-6.6962,2.6803,0;-2.0981,7.3764,0;-6.0622,7.5104,0;-6.1962,3.5463,0;-.5981,9.9745,0;-7.7942,8.5104,0;-7.1962,1.8142,0;-.866,4.5104,0;-2.5981,6.5104,0;-5.1962,7.0104,0;-5.6962,4.4123,0;-7.7942,10.5104,0;-7.6962,-.7838,0;-9.5263,10.5104,0;-6.1962,.0822,0;-.0981,10.8405,0;-1.7321,6.0104,0;-4.3301,6.5104,0;-5.1962,5.2783,0;-8.6603,9.0104,0;-7.6962,.9482,0;0,4.0104,0;-2.5981,4.5104,0;-3.4641,8.0104,0;-6.6962,6.1444,0;-4.8301,2.9123,0;-3.9641,4.4123,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.799,5.6264,0;.067,5.1264,0;-.116,5.8094,0;.5,3.0104,0;-.5,3.0104,0;-2.0311,8.4925,0;-1.1651,7.9925,0;-1.5311,9.3585,0;-.6651,8.8585,0;-6.6782,8.4434,0;-7.1782,7.5774,0;-6.2631,2.4303,0;-7.1292,2.9303,0;-2.5311,7.6264,0;-1.6651,7.1264,0;-5.8122,7.9434,0;-6.3122,7.0774,0;-6.6292,3.7963,0;-5.7631,3.2963,0;-.1651,9.7245,0;-1.0311,10.2245,0;-7.5442,8.9434,0;-8.0442,8.0774,0;-6.7631,1.5642,0;-7.6292,2.0642,0;-1.116,4.0774,0;-2.8481,6.0774,0;-4.9462,7.4434,0;-6.1292,4.6623,0;-7.7942,11.0104,0;-8.1962,-.7838,0;-9.9593,10.2604,0;-9.5263,11.0104,0;-5.9462,-.3508,0;-5.9462,.5152,0;.4019,10.8405,0;-.3481,11.2735,0;-1.299,6.2604,0;-4.3301,6.0104,0;-4.6962,5.2783,0;-9.0933,8.7604,0;-8.1962,.9482,0;.433,4.2604,0;-3.5311,4.1623,0;
Duplicates	CHEMBL5194503_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p0.sdf