CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103817_p0_t0 (3928)

Formula C₃₈H₄₅N₁₁O₅

MW 735.84

InChIKey OHBCPCNJWIQQPW-UJBBYRDYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.93

logP 4.2346

PSA 268.36

MR 202.816

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.99537

PM7_Total_Energy_ev -8800.69961

PM7_Electronic_Energy_ev -111424.59815

PM7_Dipole_Debye 13.06132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 642.85

PM7_COSMO_Volue_cubic_ang 888.01

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 7.767

PM7_Global_Hardness_ev 3.8835

PM7_Global_Softness_ev 0.25749967812540236

PM7_Chemical_Potential_ev -4.4825

PM7_Electronigativity_ev 4.4825

PM7_Back_Donation_Energy_ev -0.970875

PM7_Electrophilicity_ev 2.5869455710055362

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCCN=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C

Canonical_SMILES NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1ccc2c(c1)cccc2)N

InChI 1/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/f/h42,46-49H,39-41H2

InChI_3D 1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,32,5,6,7,10,33,9,8,34,11,29,30,31,12,13,14,22,18,15,16,19,21,17,20,38,35,36,37,23,26,24,25,27,43,44,45,41,40,42,39,46,49,47,48,50,51,54,52,53/E:(40,41)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;d5s8;d6s11s15;d7;s9d11;d12s17;d10s17;d13;;;;;;;s22;s18;s19;s21;;s32;s32;s23s30;s24s29;s25s31;s26s33;d14s21;d27s34;s13s14;s12s20;s23;s27;s27;s22s37;s26s35;s25s36;s24s38;d22;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;/rC:10.6798,3.8389,0;9.9322,4.5117,0;;0,1.0058,0;10.4692,2.8608,0;8.9742,4.2063,0;.868,-.4978,0;9.3087,1.5698,0;8.3536,1.2576,0;.868,1.5138,0;7.8155,2.9172,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;9.5177,2.5477,0;8.771,3.2215,0;1.736,-.0012,0;7.6069,1.9313,0;2.6938,-.3125,0;1.736,1.0058,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;6.0138,.3623,0;4.4177,2.4724,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;6.6559,1.6224,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;5.7048,1.3134,0;4.1087,3.4235,0;5.6536,-1.3319,0;2.3071,6.3497,0;7.5316,-3.8761,0;3.2618,7.6608,0;2.6938,1.3169,0;3.1833,-4.6221,0;8.8187,-5.0351,0;9.1789,-3.341,0;3.1576,3.1145,0;4.4945,-2.619,0;5.3958,2.2645,0;5.3446,-.3808,0;2.6225,4.7618,0;4.8306,-4.087,0;6.9919,.1544,0;3.7485,1.7293,0;3.9594,-.9717,0;11.1555,3.9928,0;10.0375,5.0005,0;-.4327,-.2506,0;-.4337,1.2545,0;10.8409,2.5264,0;8.6025,4.5408,0;.8677,-.9978,0;9.6804,1.2353,0;8.2498,.7685,0;.868,2.0138,0;7.4447,3.2527,0;3.7858,.5023,0;4.3458,6.8478,0;1.9017,7.6452,0;1.309,3.9503,0;1.6179,2.9992,0;.9879,3.3202,0;6.5014,2.0979,0;6.8104,1.1468,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.4381,-2.1285,0;7.3891,-1.8195,0;6.4502,-.5474,0;7.0802,-.8684,0;6.747,-3.0795,0;7.6981,-2.7706,0;3.0679,-3.0824,0;5.2293,1.1589,0;4.5843,3.578,0;5.8081,-1.8074,0;3.4177,8.1358,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;8.4841,-5.4067,0;9.3077,-5.1391,0;9.6679,-3.4449,0;9.0244,-2.8654,0;3.0537,2.6254,0;4.8661,-2.9536,0;5.7304,2.636,0;4.8555,-.2768,0;

Duplicates CHEMBL103817_p0_t0;CHEMBL104397_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.sdf

Formula	C₃₈H₄₅N₁₁O₅
MW	735.84
InChIKey	OHBCPCNJWIQQPW-UJBBYRDYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.93
logP	4.2346
PSA	268.36
MR	202.816
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.99537
PM7_Total_Energy_ev	-8800.69961
PM7_Electronic_Energy_ev	-111424.59815
PM7_Dipole_Debye	13.06132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	642.85
PM7_COSMO_Volue_cubic_ang	888.01
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	7.767
PM7_Global_Hardness_ev	3.8835
PM7_Global_Softness_ev	0.25749967812540236
PM7_Chemical_Potential_ev	-4.4825
PM7_Electronigativity_ev	4.4825
PM7_Back_Donation_Energy_ev	-0.970875
PM7_Electrophilicity_ev	2.5869455710055362
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc3c[nH]c4c3cccc4)CCCN=C(N)N)NC(=O)C(Cc5c[nH]cn5)NC(=O)C
Canonical_SMILES	NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)Cc1ccc2c(c1)cccc2)N
InChI	1/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/f/h42,46-49H,39-41H2
InChI_3D	1S/C38H45N11O5/c1-22(50)46-33(18-27-20-42-21-45-27)37(54)49-32(16-23-12-13-24-7-2-3-8-25(24)15-23)36(53)47-30(11-6-14-43-38(40)41)35(52)48-31(34(39)51)17-26-19-44-29-10-5-4-9-28(26)29/h2-5,7-10,12-13,15,19-21,30-33,44H,6,11,14,16-18H2,1H3,(H2,39,51)(H,42,45)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,40,41,43)/t30-,31-,32+,33-/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,32,5,6,7,10,33,9,8,34,11,29,30,31,12,13,14,22,18,15,16,19,21,17,20,38,35,36,37,23,26,24,25,27,43,44,45,41,40,42,39,46,49,47,48,50,51,54,52,53/E:(40,41)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;d5s8;d6s11s15;d7;s9d11;d12s17;d10s17;d13;;;;;;;s22;s18;s19;s21;;s32;s32;s23s30;s24s29;s25s31;s26s33;d14s21;d27s34;s13s14;s12s20;s23;s27;s27;s22s37;s26s35;s25s36;s24s38;d22;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s41;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;s49;/rC:10.6798,3.8389,0;9.9322,4.5117,0;;0,1.0058,0;10.4692,2.8608,0;8.9742,4.2063,0;.868,-.4978,0;9.3087,1.5698,0;8.3536,1.2576,0;.868,1.5138,0;7.8155,2.9172,0;3.2858,.5023,0;3.8458,6.8487,0;2.3062,7.3513,0;9.5177,2.5477,0;8.771,3.2215,0;1.736,-.0012,0;7.6069,1.9313,0;2.6938,-.3125,0;1.736,1.0058,0;3.2591,6.0389,0;2.4145,3.7837,0;3.8524,-3.879,0;6.0138,.3623,0;4.4177,2.4724,0;4.7025,-1.6408,0;8.5097,-4.0841,0;1.4635,3.4747,0;6.6559,1.6224,0;3.2345,-1.9769,0;3.7997,4.3746,0;6.9136,-1.974,0;6.6046,-1.0229,0;7.2226,-2.925,0;3.5435,-2.9279,0;5.7048,1.3134,0;4.1087,3.4235,0;5.6536,-1.3319,0;2.3071,6.3497,0;7.5316,-3.8761,0;3.2618,7.6608,0;2.6938,1.3169,0;3.1833,-4.6221,0;8.8187,-5.0351,0;9.1789,-3.341,0;3.1576,3.1145,0;4.4945,-2.619,0;5.3958,2.2645,0;5.3446,-.3808,0;2.6225,4.7618,0;4.8306,-4.087,0;6.9919,.1544,0;3.7485,1.7293,0;3.9594,-.9717,0;11.1555,3.9928,0;10.0375,5.0005,0;-.4327,-.2506,0;-.4337,1.2545,0;10.8409,2.5264,0;8.6025,4.5408,0;.8677,-.9978,0;9.6804,1.2353,0;8.2498,.7685,0;.868,2.0138,0;7.4447,3.2527,0;3.7858,.5023,0;4.3458,6.8478,0;1.9017,7.6452,0;1.309,3.9503,0;1.6179,2.9992,0;.9879,3.3202,0;6.5014,2.0979,0;6.8104,1.1468,0;2.759,-2.1314,0;3.71,-1.8224,0;3.3242,4.2201,0;4.2753,4.529,0;6.4381,-2.1285,0;7.3891,-1.8195,0;6.4502,-.5474,0;7.0802,-.8684,0;6.747,-3.0795,0;7.6981,-2.7706,0;3.0679,-3.0824,0;5.2293,1.1589,0;4.5843,3.578,0;5.8081,-1.8074,0;3.4177,8.1358,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;8.4841,-5.4067,0;9.3077,-5.1391,0;9.6679,-3.4449,0;9.0244,-2.8654,0;3.0537,2.6254,0;4.8661,-2.9536,0;5.7304,2.636,0;4.8555,-.2768,0;
Duplicates	CHEMBL103817_p0_t0;CHEMBL104397_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103817_p0_t0.sdf