CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106959_p0_t0 (7390)

Formula C₄₀H₄₇N₁₁O₅

MW 761.88

InChIKey JDVCDJBHKUIJSL-QAFZGPLMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 56

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 23

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 -0.26

logP 4.6708

PSA 268.36

MR 209.797

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.42668

PM7_Total_Energy_ev -9072.80115

PM7_Electronic_Energy_ev -120074.82668

PM7_Dipole_Debye 10.17961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.195

PM7_LUMO_Energy_ev 0.06

PM7_COSMO_Area_square_ang 649.01

PM7_COSMO_Volue_cubic_ang 930.41

PM7_Electron_Affinity_ev -0.06

PM7_Ionization_Energy_ev 8.195

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.0675

PM7_Electronigativity_ev 4.0675

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.004186099333737

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

SMILES c1ccc(cc1)C(c2ccccc2)C(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](C(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)N

InChI 1/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/f/h44,48-51H,41-43H2

InChI_3D 1S/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/t31-,32-,33-,35+/m0/s1

AuxInfo 1/1/N:30,1,2,4,5,6,7,3,8,33,10,11,12,13,9,14,34,35,31,32,15,16,17,24,19,20,21,23,18,22,39,37,38,36,40,25,27,26,28,29,45,46,47,43,42,44,41,48,50,49,51,52,53,55,54,56/E:(2,3)(4,5,6,7)(11,12,13,14)(25,26)(42,43)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;;d9;d10s11;d12s13;d15s18;d14s18;d16;;;;;;;s24;s21;s23;;s33;s33;s19s20;s25s31;s26s32;s27s34;s28s36;d17s23;d29s35;s16s17;s15s22;s25;s29;s29;s24s38;s27s37;s28s39;s26s40;d24;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;/rC:12.0806,-2.9052,0;9.666,-7.6434,0;;11.8754,-3.8839,0;11.3394,-2.2338,0;8.6872,-7.4383,0;10.3373,-6.9022,0;0,1.0058,0;.868,-.4978,0;10.9194,-4.1945,0;10.3833,-2.5444,0;8.3767,-6.4823,0;10.0268,-5.9462,0;.868,1.5138,0;3.2858,.5023,0;5.4741,-8.684,0;7.0138,-9.1866,0;1.736,-.0012,0;10.1685,-3.5263,0;9.0448,-5.7314,0;2.6938,-.3125,0;1.736,1.0058,0;6.0609,-7.8742,0;3.7488,-5.6119,0;2.3607,-2.5236,0;6.394,-5.6631,0;5.0059,-2.5748,0;7.2441,-3.4249,0;9.9692,-.0519,0;2.7977,-5.9208,0;3.0028,-1.2636,0;5.7519,-6.9231,0;7.8591,-1.6479,0;6.9081,-1.9569,0;8.8102,-1.339,0;8.5041,-4.067,0;3.3117,-2.2146,0;5.443,-5.9721,0;5.957,-2.2659,0;7.5531,-4.376,0;7.0129,-8.185,0;9.7613,-1.03,0;6.0582,-9.496,0;2.6938,1.3169,0;2.1527,-3.5018,0;10.9203,.2571,0;9.2261,.6173,0;4.4919,-6.281,0;4.2628,-1.9057,0;6.266,-3.2169,0;6.602,-4.6849,0;3.9567,-4.6337,0;1.6176,-1.8544,0;7.1372,-6.3322,0;4.798,-3.553,0;7.9133,-2.6818,0;12.5561,-2.7507,0;9.8205,-8.1189,0;-.4327,-.2506,0;12.2475,-4.218,0;11.4441,-1.7449,0;8.3532,-7.8103,0;10.8263,-7.0069,0;-.4337,1.2545,0;.8677,-.9978,0;10.8169,-4.6839,0;10.0128,-2.2087,0;7.8873,-6.3797,0;10.3624,-5.5756,0;.868,2.0138,0;3.7858,.5023,0;4.9741,-8.6831,0;7.4183,-9.4805,0;2.6432,-5.4453,0;2.9522,-6.3964,0;2.3222,-6.0753,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2275,-6.7686,0;5.2764,-7.0776,0;8.0136,-2.1235,0;7.7047,-1.1724,0;6.7536,-1.4814,0;7.0626,-2.4324,0;8.9647,-1.8145,0;8.6557,-.8634,0;8.3497,-3.5915,0;3.4662,-2.6902,0;5.2885,-5.4965,0;5.8025,-1.7903,0;7.7076,-4.8515,0;5.9023,-9.9711,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;11.2919,-.0775,0;11.0243,.7462,0;8.7506,.4628,0;9.3301,1.1064,0;4.3879,-6.7701,0;4.3668,-1.4166,0;5.9314,-3.5885,0;6.2304,-4.3504,0;

Duplicates CHEMBL106959_p0_t0;CHEMBL432018_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.sdf

Formula	C₄₀H₄₇N₁₁O₅
MW	761.88
InChIKey	JDVCDJBHKUIJSL-QAFZGPLMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	56
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	23
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	-0.26
logP	4.6708
PSA	268.36
MR	209.797
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.42668
PM7_Total_Energy_ev	-9072.80115
PM7_Electronic_Energy_ev	-120074.82668
PM7_Dipole_Debye	10.17961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.195
PM7_LUMO_Energy_ev	0.06
PM7_COSMO_Area_square_ang	649.01
PM7_COSMO_Volue_cubic_ang	930.41
PM7_Electron_Affinity_ev	-0.06
PM7_Ionization_Energy_ev	8.195
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.0675
PM7_Electronigativity_ev	4.0675
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.004186099333737
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-acetamido-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3,3-diphenyl-propanoyl]amino]-~{N}-[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-5-guanidino-pentanamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(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](C(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1nc[nH]c1)NC(=O)C)N
InChI	1/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/f/h44,48-51H,41-43H2
InChI_3D	1S/C40H47N11O5/c1-24(52)48-33(20-28-22-44-23-47-28)38(55)51-35(34(25-11-4-2-5-12-25)26-13-6-3-7-14-26)39(56)49-31(17-10-18-45-40(42)43)37(54)50-32(36(41)53)19-27-21-46-30-16-9-8-15-29(27)30/h2-9,11-16,21-23,31-35,46H,10,17-20H2,1H3,(H2,41,53)(H,44,47)(H,48,52)(H,49,56)(H,50,54)(H,51,55)(H4,42,43,45)/t31-,32-,33-,35+/m0/s1
AuxInfo	1/1/N:30,1,2,4,5,6,7,3,8,33,10,11,12,13,9,14,34,35,31,32,15,16,17,24,19,20,21,23,18,22,39,37,38,36,40,25,27,26,28,29,45,46,47,43,42,44,41,48,50,49,51,52,53,55,54,56/E:(2,3)(4,5,6,7)(11,12,13,14)(25,26)(42,43)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;;d9;d10s11;d12s13;d15s18;d14s18;d16;;;;;;;s24;s21;s23;;s33;s33;s19s20;s25s31;s26s32;s27s34;s28s36;d17s23;d29s35;s16s17;s15s22;s25;s29;s29;s24s38;s27s37;s28s39;s26s40;d24;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s43;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;/rC:12.0806,-2.9052,0;9.666,-7.6434,0;;11.8754,-3.8839,0;11.3394,-2.2338,0;8.6872,-7.4383,0;10.3373,-6.9022,0;0,1.0058,0;.868,-.4978,0;10.9194,-4.1945,0;10.3833,-2.5444,0;8.3767,-6.4823,0;10.0268,-5.9462,0;.868,1.5138,0;3.2858,.5023,0;5.4741,-8.684,0;7.0138,-9.1866,0;1.736,-.0012,0;10.1685,-3.5263,0;9.0448,-5.7314,0;2.6938,-.3125,0;1.736,1.0058,0;6.0609,-7.8742,0;3.7488,-5.6119,0;2.3607,-2.5236,0;6.394,-5.6631,0;5.0059,-2.5748,0;7.2441,-3.4249,0;9.9692,-.0519,0;2.7977,-5.9208,0;3.0028,-1.2636,0;5.7519,-6.9231,0;7.8591,-1.6479,0;6.9081,-1.9569,0;8.8102,-1.339,0;8.5041,-4.067,0;3.3117,-2.2146,0;5.443,-5.9721,0;5.957,-2.2659,0;7.5531,-4.376,0;7.0129,-8.185,0;9.7613,-1.03,0;6.0582,-9.496,0;2.6938,1.3169,0;2.1527,-3.5018,0;10.9203,.2571,0;9.2261,.6173,0;4.4919,-6.281,0;4.2628,-1.9057,0;6.266,-3.2169,0;6.602,-4.6849,0;3.9567,-4.6337,0;1.6176,-1.8544,0;7.1372,-6.3322,0;4.798,-3.553,0;7.9133,-2.6818,0;12.5561,-2.7507,0;9.8205,-8.1189,0;-.4327,-.2506,0;12.2475,-4.218,0;11.4441,-1.7449,0;8.3532,-7.8103,0;10.8263,-7.0069,0;-.4337,1.2545,0;.8677,-.9978,0;10.8169,-4.6839,0;10.0128,-2.2087,0;7.8873,-6.3797,0;10.3624,-5.5756,0;.868,2.0138,0;3.7858,.5023,0;4.9741,-8.6831,0;7.4183,-9.4805,0;2.6432,-5.4453,0;2.9522,-6.3964,0;2.3222,-6.0753,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.2275,-6.7686,0;5.2764,-7.0776,0;8.0136,-2.1235,0;7.7047,-1.1724,0;6.7536,-1.4814,0;7.0626,-2.4324,0;8.9647,-1.8145,0;8.6557,-.8634,0;8.3497,-3.5915,0;3.4662,-2.6902,0;5.2885,-5.4965,0;5.8025,-1.7903,0;7.7076,-4.8515,0;5.9023,-9.9711,0;2.8483,1.7924,0;1.6772,-3.6562,0;2.5243,-3.8363,0;11.2919,-.0775,0;11.0243,.7462,0;8.7506,.4628,0;9.3301,1.1064,0;4.3879,-6.7701,0;4.3668,-1.4166,0;5.9314,-3.5885,0;6.2304,-4.3504,0;
Duplicates	CHEMBL106959_p0_t0;CHEMBL432018_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106959_p0_t0.sdf