CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104915_p0 (5108)

Formula C₃₅H₅₅N₁₁O₉

MW 773.89

InChIKey OOZYLOMMGMLDHT-XTYGGVOPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 111

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 20

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.6

logP 0.8103

PSA 336.62

MR 201.986

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.59497

PM7_Total_Energy_ev -9751.33988

PM7_Electronic_Energy_ev -120038.00347

PM7_Dipole_Debye 6.192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev 0.281

PM7_COSMO_Area_square_ang 693.56

PM7_COSMO_Volue_cubic_ang 941.95

PM7_Electron_Affinity_ev -0.281

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 9.148

PM7_Global_Hardness_ev 4.574

PM7_Global_Softness_ev 0.2186270222999563

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -1.1435

PM7_Electrophilicity_ev 2.0146315041539133

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)CO)CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1ccccc1)CCCN=C(N)N

InChI 1/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/f/h41-45H,36-39H2

InChI_3D 1S/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/t22-,23-,24-,25-,26-,28-/m0/s1

AuxInfo 1/1/N:21,22,20,1,2,3,26,16,4,5,27,17,25,24,28,18,23,29,35,8,6,30,32,31,33,19,9,34,10,12,11,13,7,14,15,38,39,40,41,36,43,44,42,45,46,37,55,48,49,50,52,51,53,47,54/E:(1,2)(5,6)(9,10)(38,39)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s16;s16;s7s17;s8;;;s6;s9;s24;;s26;s26;;s10s25;s11s23;s12s27;s13s29;s14;s21s22s34;d15s28;s8s18s19;s9;s10;s15;s15;s7s31;s14s30;s11s32;s12s33;s13s34;d7;d8;d9;d10;d11;d12;d13;d14;s29;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s55;/rC:4.709,7.0864,0;5.2106,6.2212,0;3.709,7.0903,0;4.7071,5.3512,0;3.2055,6.2203,0;3.702,5.3464,0;2.1899,2.4664,0;.4993,2.5426,0;13.026,8.0171,0;13.7551,5.2842,0;4.5563,2.8299,0;6.7893,3.6936,0;9.1557,4.0571,0;11.3887,4.9207,0;4.7838,-1.5005,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;11.2523,2.6888,0;9.8859,2.3242,0;2.8253,3.8318,0;12.525,7.1516,0;12.0241,6.2861,0;5.2865,1.0971,0;5.7875,1.9626,0;4.7856,.2316,0;7.4247,5.0589,0;12.8896,5.7852,0;3.6908,3.3308,0;6.2884,2.8281,0;8.2902,4.558,0;10.8878,4.0552,0;10.3868,3.1897,0;4.2847,-.6339,0;.5008,1.5426,0;14.026,8.016,0;14.6217,5.7833,0;5.7838,-1.5015,0;4.2828,-2.3659,0;3.1899,2.4653,0;12.3887,4.9197,0;5.4229,3.329,0;7.7893,3.6925,0;10.0223,4.5562,0;1.6908,3.333,0;1.3645,3.0439,0;12.5269,8.8836,0;13.754,4.2842,0;4.5553,1.8299,0;6.2902,4.5601,0;9.1546,3.0571,0;10.8896,5.7873,0;6.5592,5.5598,0;4.9595,7.5191,0;5.7106,6.2214,0;3.4601,7.524,0;4.9579,4.9187,0;2.7055,6.2223,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;11.5028,3.1216,0;11.0019,2.2561,0;11.6851,2.4384,0;10.3187,2.0738,0;9.4532,2.5747,0;9.6355,1.8915,0;2.5749,3.399,0;2.3926,4.0822,0;12.0923,7.402,0;12.9578,6.9011,0;11.7736,5.8533,0;11.5914,6.5365,0;4.8538,1.3476,0;5.7193,.8466,0;6.2202,1.7121,0;5.3547,2.213,0;4.3529,.4821,0;5.2184,-.0189,0;7.6752,5.4917,0;7.1743,4.6262,0;13.1401,6.2179,0;3.9413,3.7636,0;6.7211,2.5776,0;8.5407,4.9907,0;11.3205,3.8048,0;9.9541,3.4402,0;14.2755,7.5827,0;14.2764,8.4487,0;14.6222,6.2833,0;15.0544,5.5329,0;6.0342,-1.0688,0;6.0333,-1.9348,0;4.5324,-2.7992,0;3.7828,-2.3654,0;3.4395,2.0321,0;12.6382,4.4864,0;5.4234,3.829,0;8.0388,3.2592,0;10.0228,5.0562,0;6.5598,6.0598,0;

Duplicates CHEMBL104915_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.sdf

Formula	C₃₅H₅₅N₁₁O₉
MW	773.89
InChIKey	OOZYLOMMGMLDHT-XTYGGVOPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	111
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	20
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.6
logP	0.8103
PSA	336.62
MR	201.986
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.59497
PM7_Total_Energy_ev	-9751.33988
PM7_Electronic_Energy_ev	-120038.00347
PM7_Dipole_Debye	6.192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	0.281
PM7_COSMO_Area_square_ang	693.56
PM7_COSMO_Volue_cubic_ang	941.95
PM7_Electron_Affinity_ev	-0.281
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	9.148
PM7_Global_Hardness_ev	4.574
PM7_Global_Softness_ev	0.2186270222999563
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-1.1435
PM7_Electrophilicity_ev	2.0146315041539133
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]pentanediamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C)CO)CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1ccccc1)CCCN=C(N)N
InChI	1/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/f/h41-45H,36-39H2
InChI_3D	1S/C35H55N11O9/c1-19(2)28(34(55)41-22(29(37)50)13-14-27(36)49)45-32(53)25(18-47)44-30(51)23(11-7-15-40-35(38)39)42-31(52)24(17-21-9-5-4-6-10-21)43-33(54)26-12-8-16-46(26)20(3)48/h4-6,9-10,19,22-26,28,47H,7-8,11-18H2,1-3H3,(H2,36,49)(H2,37,50)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H4,38,39,40)/t22-,23-,24-,25-,26-,28-/m0/s1
AuxInfo	1/1/N:21,22,20,1,2,3,26,16,4,5,27,17,25,24,28,18,23,29,35,8,6,30,32,31,33,19,9,34,10,12,11,13,7,14,15,38,39,40,41,36,43,44,42,45,46,37,55,48,49,50,52,51,53,47,54/E:(1,2)(5,6)(9,10)(38,39)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s16;s16;s7s17;s8;;;s6;s9;s24;;s26;s26;;s10s25;s11s23;s12s27;s13s29;s14;s21s22s34;d15s28;s8s18s19;s9;s10;s15;s15;s7s31;s14s30;s11s32;s12s33;s13s34;d7;d8;d9;d10;d11;d12;d13;d14;s29;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s38;s38;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s55;/rC:4.709,7.0864,0;5.2106,6.2212,0;3.709,7.0903,0;4.7071,5.3512,0;3.2055,6.2203,0;3.702,5.3464,0;2.1899,2.4664,0;.4993,2.5426,0;13.026,8.0171,0;13.7551,5.2842,0;4.5563,2.8299,0;6.7893,3.6936,0;9.1557,4.0571,0;11.3887,4.9207,0;4.7838,-1.5005,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;11.2523,2.6888,0;9.8859,2.3242,0;2.8253,3.8318,0;12.525,7.1516,0;12.0241,6.2861,0;5.2865,1.0971,0;5.7875,1.9626,0;4.7856,.2316,0;7.4247,5.0589,0;12.8896,5.7852,0;3.6908,3.3308,0;6.2884,2.8281,0;8.2902,4.558,0;10.8878,4.0552,0;10.3868,3.1897,0;4.2847,-.6339,0;.5008,1.5426,0;14.026,8.016,0;14.6217,5.7833,0;5.7838,-1.5015,0;4.2828,-2.3659,0;3.1899,2.4653,0;12.3887,4.9197,0;5.4229,3.329,0;7.7893,3.6925,0;10.0223,4.5562,0;1.6908,3.333,0;1.3645,3.0439,0;12.5269,8.8836,0;13.754,4.2842,0;4.5553,1.8299,0;6.2902,4.5601,0;9.1546,3.0571,0;10.8896,5.7873,0;6.5592,5.5598,0;4.9595,7.5191,0;5.7106,6.2214,0;3.4601,7.524,0;4.9579,4.9187,0;2.7055,6.2223,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.1182,3.4747,0;-.6169,2.6079,0;-.8009,3.2906,0;11.5028,3.1216,0;11.0019,2.2561,0;11.6851,2.4384,0;10.3187,2.0738,0;9.4532,2.5747,0;9.6355,1.8915,0;2.5749,3.399,0;2.3926,4.0822,0;12.0923,7.402,0;12.9578,6.9011,0;11.7736,5.8533,0;11.5914,6.5365,0;4.8538,1.3476,0;5.7193,.8466,0;6.2202,1.7121,0;5.3547,2.213,0;4.3529,.4821,0;5.2184,-.0189,0;7.6752,5.4917,0;7.1743,4.6262,0;13.1401,6.2179,0;3.9413,3.7636,0;6.7211,2.5776,0;8.5407,4.9907,0;11.3205,3.8048,0;9.9541,3.4402,0;14.2755,7.5827,0;14.2764,8.4487,0;14.6222,6.2833,0;15.0544,5.5329,0;6.0342,-1.0688,0;6.0333,-1.9348,0;4.5324,-2.7992,0;3.7828,-2.3654,0;3.4395,2.0321,0;12.6382,4.4864,0;5.4234,3.829,0;8.0388,3.2592,0;10.0228,5.0562,0;6.5598,6.0598,0;
Duplicates	CHEMBL104915_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104915_p0.sdf