CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193743 (2536282)

Formula C₃₅H₄₇N₇O₉

MW 709.8

InChIKey UVVYDMYYLGSJJT-DEEIDRTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 16

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 0.54

logP 2.1116

PSA 183.92

MR 194.646

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -276.26984

PM7_Total_Energy_ev -8893.516

PM7_Electronic_Energy_ev -98640.67185

PM7_Dipole_Debye 6.19963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 693.78

PM7_COSMO_Volue_cubic_ang 860.41

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 2.6030431354359926

OPENEYE_Name (4~{S})-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[5-[2-[(2~{S})-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethoxy]-1-phenyl-pyrazole-3-carbonyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCCCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)N(C5CC5)C

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)N(C1CC1)C)c1ccccc1)CCC(=O)O

InChI 1/C35H47N7O9/c1-3-4-21-50-35(49)40-19-17-39(18-20-40)33(47)26(14-15-31(44)45)36-32(46)27-22-30(42(37-27)25-9-6-5-7-10-25)51-23-29(43)41-16-8-11-28(41)34(48)38(2)24-12-13-24/h5-7,9-10,22,24,26,28H,3-4,8,11-21,23H2,1-2H3,(H,36,46)(H,44,45)/f/h36,44H

InChI_3D 1S/C35H47N7O9/c1-3-4-21-50-35(49)40-19-17-39(18-20-40)33(47)26(14-15-31(44)45)36-32(46)27-22-30(42(37-27)25-9-6-5-7-10-25)51-23-29(43)41-16-8-11-28(41)34(48)38(2)24-12-13-24/h5-7,9-10,22,24,26,28H,3-4,8,11-21,23H2,1-2H3,(H,36,46)(H,44,45)/t26-,28-/m0/s1

AuxInfo 1/1/N:27,28,31,33,1,2,3,16,4,5,17,18,19,32,30,20,21,22,23,24,34,6,29,26,7,35,8,25,12,9,14,10,13,11,15,41,36,42,38,40,39,37,45,47,49,43,46,44,48,51,50/E:(6,7)(9,10)(12,13)(17,18)(19,20)(44,45)/F:27,28,31,33,1,2,3,16,4,5,17,18,19,32,30,20,21,22,23,24,34,6,29,26,7,35,8,25,12,9,14,10,13,11,15,41,36,42,38,40,39,37,45,49,47,43,46,44,48,51,50/E:(6,7)(9,10)(12,13)(17,18)(19,20)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;;;;;;;s16;;s18;s16;;;s21;s22;s11s17;s18s19;;;s12;s14;s27;s30;s31;s33;s13s32;d8;s7s9s36;s13s21s22;s12s20s25;s15s23s24;s10s35;s11s26s28;d10;d11;d12;d13;d14;d15;s14;s9s29;s15s34;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s41;s49;/rC:-2.7178,-7.6595,0;-1.9094,-8.2481,0;-2.6179,-6.6644,0;-.9918,-7.8376,0;-1.7004,-6.2539,0;1.6429,-6.2579,0;-.8827,-6.8384,0;1.2334,-5.3457,0;.8989,-6.9284,0;1.7334,-4.4797,0;4.8012,-8.9246,0;2.8335,-8.7332,0;.8674,-2.2476,0;3.5995,-1.5156,0;.8674,2.5126,0;5.1971,-6.3874,0;5.7883,-7.1958,0;5.5199,-11.8902,0;4.6231,-12.3327,0;4.2479,-6.7019,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2041,-8.0094,0;4.6873,-11.3328,0;2.0014,5.0126,0;6.3865,-9.6224,0;1.9193,-8.328,0;3.0994,-2.3816,0;1.0014,5.0126,0;2.5994,-3.2476,0;.0014,5.0126,0;.0014,4.0126,0;1.7334,-2.7476,0;.2382,-5.4472,0;.0301,-6.43,0;.8674,-.4976,0;4.2476,-7.7023,0;.8674,1.5126,0;1.2334,-3.6136,0;5.3924,-9.7312,0;2.7334,-4.4797,0;3.8071,-9.0333,0;2.9396,-9.7276,0;.0014,-2.7476,0;4.5995,-1.5156,0;1.7334,3.0126,0;3.0995,-.6495,0;1.0051,-7.9227,0;.0014,3.0126,0;-3.1742,-7.8636,0;-1.9615,-8.7454,0;-3.0234,-6.3718,0;-.5877,-8.132,0;-1.6505,-5.7564,0;2.1322,-6.361,0;5.6291,-6.1357,0;4.9915,-5.9317,0;6.1614,-7.5286,0;6.1585,-6.8598,0;5.8155,-12.2935,0;5.8658,-11.5292,0;4.1261,-12.3876,0;4.7633,-12.8126,0;4.1421,-6.2132,0;3.7507,-6.755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6383,-8.2573,0;4.2016,-11.2143,0;2.0014,5.5126,0;2.0014,4.5126,0;2.5014,5.0126,0;6.4408,-10.1195,0;6.3321,-9.1254,0;6.8835,-9.5681,0;1.7166,-8.7851,0;2.1219,-7.8709,0;2.6664,-2.1316,0;3.5325,-2.6316,0;1.0014,4.5126,0;1.0014,5.5126,0;2.3494,-3.6806,0;3.0325,-3.4976,0;-.4986,5.0126,0;.0014,5.5126,0;.5014,4.0126,0;-.4986,4.0126,0;1.9834,-2.3146,0;.7334,-3.6136,0;3.3495,-.2165,0;

Duplicates CHEMBL5193743

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.sdf

Formula	C₃₅H₄₇N₇O₉
MW	709.8
InChIKey	UVVYDMYYLGSJJT-DEEIDRTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	16
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	0.54
logP	2.1116
PSA	183.92
MR	194.646
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-276.26984
PM7_Total_Energy_ev	-8893.516
PM7_Electronic_Energy_ev	-98640.67185
PM7_Dipole_Debye	6.19963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	693.78
PM7_COSMO_Volue_cubic_ang	860.41
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	2.6030431354359926
OPENEYE_Name	(4~{S})-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[5-[2-[(2~{S})-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxo-ethoxy]-1-phenyl-pyrazole-3-carbonyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)n2c(cc(n2)C(=O)NC(C(=O)N3CCN(CC3)C(=O)OCCCC)CCC(=O)O)OCC(=O)N4CCCC4C(=O)N(C5CC5)C
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nn(c(c1)OCC(=O)N1CCC[C@H]1C(=O)N(C1CC1)C)c1ccccc1)CCC(=O)O
InChI	1/C35H47N7O9/c1-3-4-21-50-35(49)40-19-17-39(18-20-40)33(47)26(14-15-31(44)45)36-32(46)27-22-30(42(37-27)25-9-6-5-7-10-25)51-23-29(43)41-16-8-11-28(41)34(48)38(2)24-12-13-24/h5-7,9-10,22,24,26,28H,3-4,8,11-21,23H2,1-2H3,(H,36,46)(H,44,45)/f/h36,44H
InChI_3D	1S/C35H47N7O9/c1-3-4-21-50-35(49)40-19-17-39(18-20-40)33(47)26(14-15-31(44)45)36-32(46)27-22-30(42(37-27)25-9-6-5-7-10-25)51-23-29(43)41-16-8-11-28(41)34(48)38(2)24-12-13-24/h5-7,9-10,22,24,26,28H,3-4,8,11-21,23H2,1-2H3,(H,36,46)(H,44,45)/t26-,28-/m0/s1
AuxInfo	1/1/N:27,28,31,33,1,2,3,16,4,5,17,18,19,32,30,20,21,22,23,24,34,6,29,26,7,35,8,25,12,9,14,10,13,11,15,41,36,42,38,40,39,37,45,47,49,43,46,44,48,51,50/E:(6,7)(9,10)(12,13)(17,18)(19,20)(44,45)/F:27,28,31,33,1,2,3,16,4,5,17,18,19,32,30,20,21,22,23,24,34,6,29,26,7,35,8,25,12,9,14,10,13,11,15,41,36,42,38,40,39,37,45,49,47,43,46,44,48,51,50/E:(6,7)(9,10)(12,13)(17,18)(19,20)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s8;;;;;;;s16;;s18;s16;;;s21;s22;s11s17;s18s19;;;s12;s14;s27;s30;s31;s33;s13s32;d8;s7s9s36;s13s21s22;s12s20s25;s15s23s24;s10s35;s11s26s28;d10;d11;d12;d13;d14;d15;s14;s9s29;s15s34;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s41;s49;/rC:-2.7178,-7.6595,0;-1.9094,-8.2481,0;-2.6179,-6.6644,0;-.9918,-7.8376,0;-1.7004,-6.2539,0;1.6429,-6.2579,0;-.8827,-6.8384,0;1.2334,-5.3457,0;.8989,-6.9284,0;1.7334,-4.4797,0;4.8012,-8.9246,0;2.8335,-8.7332,0;.8674,-2.2476,0;3.5995,-1.5156,0;.8674,2.5126,0;5.1971,-6.3874,0;5.7883,-7.1958,0;5.5199,-11.8902,0;4.6231,-12.3327,0;4.2479,-6.7019,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.2041,-8.0094,0;4.6873,-11.3328,0;2.0014,5.0126,0;6.3865,-9.6224,0;1.9193,-8.328,0;3.0994,-2.3816,0;1.0014,5.0126,0;2.5994,-3.2476,0;.0014,5.0126,0;.0014,4.0126,0;1.7334,-2.7476,0;.2382,-5.4472,0;.0301,-6.43,0;.8674,-.4976,0;4.2476,-7.7023,0;.8674,1.5126,0;1.2334,-3.6136,0;5.3924,-9.7312,0;2.7334,-4.4797,0;3.8071,-9.0333,0;2.9396,-9.7276,0;.0014,-2.7476,0;4.5995,-1.5156,0;1.7334,3.0126,0;3.0995,-.6495,0;1.0051,-7.9227,0;.0014,3.0126,0;-3.1742,-7.8636,0;-1.9615,-8.7454,0;-3.0234,-6.3718,0;-.5877,-8.132,0;-1.6505,-5.7564,0;2.1322,-6.361,0;5.6291,-6.1357,0;4.9915,-5.9317,0;6.1614,-7.5286,0;6.1585,-6.8598,0;5.8155,-12.2935,0;5.8658,-11.5292,0;4.1261,-12.3876,0;4.7633,-12.8126,0;4.1421,-6.2132,0;3.7507,-6.755,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;5.6383,-8.2573,0;4.2016,-11.2143,0;2.0014,5.5126,0;2.0014,4.5126,0;2.5014,5.0126,0;6.4408,-10.1195,0;6.3321,-9.1254,0;6.8835,-9.5681,0;1.7166,-8.7851,0;2.1219,-7.8709,0;2.6664,-2.1316,0;3.5325,-2.6316,0;1.0014,4.5126,0;1.0014,5.5126,0;2.3494,-3.6806,0;3.0325,-3.4976,0;-.4986,5.0126,0;.0014,5.5126,0;.5014,4.0126,0;-.4986,4.0126,0;1.9834,-2.3146,0;.7334,-3.6136,0;3.3495,-.2165,0;
Duplicates	CHEMBL5193743
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193743.sdf