CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185861_p0 (2527669)

Formula C₃₇H₄₅N₇O₈

MW 715.8

InChIKey QNPFTWIZSKVYAK-UFVHLKAONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 100

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1

logP 2.4219

PSA 246.28

MR 193.473

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.24006

PM7_Total_Energy_ev -8820.18482

PM7_Electronic_Energy_ev -103155.74536

PM7_Dipole_Debye 2.6891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.237

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 658.92

PM7_COSMO_Volue_cubic_ang 896.07

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 9.237

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.466857107273331

OPENEYE_Name (2~{S})-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)N

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)N

InChI 1/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/f/h40-43H,39H2

InChI_3D 1S/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/t22-,28+,29+,30+,31+/m1/s1

AuxInfo 1/1/N:29,1,2,3,25,4,5,26,8,9,6,7,12,13,10,11,27,32,31,30,33,36,14,16,15,18,17,37,35,34,28,21,19,23,24,22,20,40,39,41,44,42,43,38,52,51,47,45,49,50,48,46/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;s25;s25;s19s26;;s15;s14;s16;s21;s20s30;s22s31;s23s29;s24s32;s20s27s28;s19;s37;s22s33;s21s34;s23s35;s24s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;s44;s51;s52;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-3.3837,11.9634,0;-1.8798,11.0982,0;3.9604,5.5505,0;4.8302,4.0493,0;-2.8824,12.8347,0;-1.3785,11.9695,0;-3.6355,3.0363,0;3.0951,4.0466,0;-2.8798,11.0996,0;4.8346,5.0544,0;-1.8773,12.8422,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-3.5064,6.2685,0;-4.3759,8.4993,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.24,7.2659,0;2.2298,3.5452,0;-3.1368,3.9031,0;-3.3785,10.2328,0;-.6381,4.7729,0;1.3645,3.0439,0;-2.6381,4.7699,0;-4.3732,6.7672,0;-3.8772,9.366,0;.5008,1.5426,0;3.7208,.8236,0;-4.744,9.8647,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-3.8745,7.634,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-2.6412,6.7699,0;-5.3759,8.4977,0;5.6998,5.5558,0;-1.3786,13.709,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-3.8837,11.962,0;-1.6298,10.6653,0;3.9581,6.0505,0;5.2628,3.7987,0;-3.1344,13.2666,0;-.8785,11.9688,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9907,7.6993,0;-5.4893,6.8325,0;-5.6734,7.5152,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-2.9451,9.9835,0;-3.8119,10.4822,0;-1.0707,4.5223,0;-.2055,5.0236,0;1.6152,2.6113,0;-2.2047,4.5205,0;-4.6226,6.3338,0;-3.4438,9.1167,0;3.6694,1.321,0;4.1772,.6194,0;-5.1766,9.6141,0;-4.7447,10.3647,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-3.3745,7.6348,0;5.6991,6.0558,0;-1.6293,14.1416,0;

Duplicates CHEMBL5185861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.sdf

Formula	C₃₇H₄₅N₇O₈
MW	715.8
InChIKey	QNPFTWIZSKVYAK-UFVHLKAONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	100
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1
logP	2.4219
PSA	246.28
MR	193.473
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.24006
PM7_Total_Energy_ev	-8820.18482
PM7_Electronic_Energy_ev	-103155.74536
PM7_Dipole_Debye	2.6891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.237
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	658.92
PM7_COSMO_Volue_cubic_ang	896.07
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	9.237
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.466857107273331
OPENEYE_Name	(2~{S})-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)N
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)N
InChI	1/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/f/h40-43H,39H2
InChI_3D	1S/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/t22-,28+,29+,30+,31+/m1/s1
AuxInfo	1/1/N:29,1,2,3,25,4,5,26,8,9,6,7,12,13,10,11,27,32,31,30,33,36,14,16,15,18,17,37,35,34,28,21,19,23,24,22,20,40,39,41,44,42,43,38,52,51,47,45,49,50,48,46/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;s25;s25;s19s26;;s15;s14;s16;s21;s20s30;s22s31;s23s29;s24s32;s20s27s28;s19;s37;s22s33;s21s34;s23s35;s24s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;s44;s51;s52;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-3.3837,11.9634,0;-1.8798,11.0982,0;3.9604,5.5505,0;4.8302,4.0493,0;-2.8824,12.8347,0;-1.3785,11.9695,0;-3.6355,3.0363,0;3.0951,4.0466,0;-2.8798,11.0996,0;4.8346,5.0544,0;-1.8773,12.8422,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-3.5064,6.2685,0;-4.3759,8.4993,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.24,7.2659,0;2.2298,3.5452,0;-3.1368,3.9031,0;-3.3785,10.2328,0;-.6381,4.7729,0;1.3645,3.0439,0;-2.6381,4.7699,0;-4.3732,6.7672,0;-3.8772,9.366,0;.5008,1.5426,0;3.7208,.8236,0;-4.744,9.8647,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-3.8745,7.634,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-2.6412,6.7699,0;-5.3759,8.4977,0;5.6998,5.5558,0;-1.3786,13.709,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-3.8837,11.962,0;-1.6298,10.6653,0;3.9581,6.0505,0;5.2628,3.7987,0;-3.1344,13.2666,0;-.8785,11.9688,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.9907,7.6993,0;-5.4893,6.8325,0;-5.6734,7.5152,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-2.9451,9.9835,0;-3.8119,10.4822,0;-1.0707,4.5223,0;-.2055,5.0236,0;1.6152,2.6113,0;-2.2047,4.5205,0;-4.6226,6.3338,0;-3.4438,9.1167,0;3.6694,1.321,0;4.1772,.6194,0;-5.1766,9.6141,0;-4.7447,10.3647,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-3.3745,7.6348,0;5.6991,6.0558,0;-1.6293,14.1416,0;
Duplicates	CHEMBL5185861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p0.sdf