CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187966_p0_t0 (2529906)

Formula C₃₇H₄₈FN₅O₅

MW 661.82

InChIKey XDQAVTLDFMIDRL-WMPFXNLCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.9173

PSA 157.62

MR 188.462

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.4947

PM7_Total_Energy_ev -8066.8546

PM7_Electronic_Energy_ev -97664.93961

PM7_Dipole_Debye 6.7428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.433

PM7_COSMO_Area_square_ang 579.59

PM7_COSMO_Volue_cubic_ang 857.09

PM7_Electron_Affinity_ev 0.433

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 8.311

PM7_Global_Hardness_ev 4.1555

PM7_Global_Softness_ev 0.24064492840813378

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.038875

PM7_Electrophilicity_ev 2.5333091384911564

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]piperidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)C)N)F)C(=O)N2CCCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)F

InChI 1/C37H48FN5O5/c1-22(2)32(39)35(45)42-33(23(3)4)28(38)19-25(18-24-12-6-5-7-13-24)36(46)43-17-11-10-16-31(43)34(44)41-30(37(47)48)20-26-21-40-29-15-9-8-14-27(26)29/h5-9,12-15,19,21-23,25,30-33,40H,10-11,16-18,20,39H2,1-4H3,(H,41,44)(H,42,45)(H,47,48)/f/h41-42,47H

InChI_3D 1S/C37H48FN5O5/c1-22(2)32(39)35(45)42-33(23(3)4)28(38)19-25(18-24-12-6-5-7-13-24)36(46)43-17-11-10-16-31(43)34(44)41-30(37(47)48)20-26-21-40-29-15-9-8-14-27(26)29/h5-9,12-15,19,21-23,25,30-33,40H,10-11,16-18,20,39H2,1-4H3,(H,41,44)(H,42,45)(H,47,48)/b28-19-/t25-,30+,31+,32+,33+/m1/s1

AuxInfo 1/1/N:28,29,26,27,1,3,4,2,5,21,22,7,8,6,9,23,24,30,15,31,10,37,36,12,32,13,11,16,14,35,25,34,33,17,19,18,20,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4)(6,7)(12,13)(47,48)/F:28,29,26,27,1,3,4,2,5,21,22,7,8,6,9,23,24,30,15,31,10,37,36,12,32,13,11,16,14,35,25,34,33,17,19,18,20,48,40,38,41,42,39,43,45,44,47,46/E:(1,2)(3,4)(6,7)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s22;s17s23;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s26s27s33;s28s29s34;s10s14;s18s24s25;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s41;s42;s47;/rC:8.325,-.0677,0;;8.4708,-1.057,0;7.3974,.306,0;0,1.0058,0;.868,-.4978,0;7.6812,-1.679,0;6.6077,-.3159,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.7456,-1.3116,0;2.6938,-.3125,0;1.736,1.0058,0;5.2038,-3.7986,0;6.1936,-3.6556,0;5.2377,-3.2881,0;3.7995,-3.6318,0;8.5265,-4.1935,0;2.5924,-3.2369,0;4.2301,-6.6112,0;3.3003,-6.2429,0;5.0175,-5.9948,0;3.1566,-5.248,0;4.8737,-4.9999,0;6.6454,-5.8456,0;8.0497,-6.0125,0;10.7165,-3.7417,0;10.8834,-2.3374,0;5.3707,-2.3943,0;3.2345,-1.9769,0;4.5851,-3.013,0;6.8123,-4.4412,0;9.3121,-3.5748,0;3.5435,-2.9279,0;7.431,-5.2269,0;10.0978,-2.9561,0;2.6938,1.3169,0;3.9425,-4.6215,0;8.6934,-2.7892,0;4.4945,-2.619,0;7.5979,-3.8225,0;6.1887,-2.9792,0;2.8709,-3.2608,0;8.6695,-5.1832,0;2.3844,-4.2151,0;1.8493,-2.5678,0;6.5646,-2.727,0;8.7178,.2417,0;-.4327,-.2506,0;8.9354,-1.2418,0;7.3266,.801,0;-.4337,1.2545,0;.8677,-.9978,0;7.7541,-2.1736,0;6.1439,-.129,0;.868,2.0138,0;3.7858,.5023,0;5.0183,-4.263,0;4.6026,-6.9447,0;3.9672,-7.0365,0;3.1992,-6.7326,0;2.8005,-6.2279,0;5.4926,-5.8389,0;5.2531,-6.4358,0;2.6819,-5.4053,0;2.9184,-4.8084,0;5.3735,-5.0164,0;6.336,-5.4528,0;6.9547,-6.2384,0;6.2526,-6.1549,0;8.4425,-5.7031,0;7.6569,-6.3218,0;8.3591,-6.4053,0;10.3237,-4.0511,0;11.1093,-3.4323,0;11.0258,-4.1345,0;11.1927,-2.7302,0;10.574,-1.9446,0;11.2762,-2.028,0;5.6801,-2.7871,0;5.0614,-2.0015,0;2.759,-2.1314,0;3.71,-1.8224,0;4.2758,-2.6202,0;6.4195,-4.7506,0;9.6215,-3.9676,0;3.698,-3.4035,0;7.8238,-4.9175,0;9.7884,-2.5633,0;2.8483,1.7924,0;8.1986,-2.8607,0;8.8789,-2.3249,0;4.5985,-2.1299,0;7.5264,-3.3277,0;1.3737,-2.7222,0;

Duplicates CHEMBL5187966_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.sdf

Formula	C₃₇H₄₈FN₅O₅
MW	661.82
InChIKey	XDQAVTLDFMIDRL-WMPFXNLCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.9173
PSA	157.62
MR	188.462
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.4947
PM7_Total_Energy_ev	-8066.8546
PM7_Electronic_Energy_ev	-97664.93961
PM7_Dipole_Debye	6.7428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.433
PM7_COSMO_Area_square_ang	579.59
PM7_COSMO_Volue_cubic_ang	857.09
PM7_Electron_Affinity_ev	0.433
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	8.311
PM7_Global_Hardness_ev	4.1555
PM7_Global_Softness_ev	0.24064492840813378
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.038875
PM7_Electrophilicity_ev	2.5333091384911564
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-amino-3-methyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]piperidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)C)N)F)C(=O)N2CCCCC2C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1ccccc1)/C=C(/[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)F
InChI	1/C37H48FN5O5/c1-22(2)32(39)35(45)42-33(23(3)4)28(38)19-25(18-24-12-6-5-7-13-24)36(46)43-17-11-10-16-31(43)34(44)41-30(37(47)48)20-26-21-40-29-15-9-8-14-27(26)29/h5-9,12-15,19,21-23,25,30-33,40H,10-11,16-18,20,39H2,1-4H3,(H,41,44)(H,42,45)(H,47,48)/f/h41-42,47H
InChI_3D	1S/C37H48FN5O5/c1-22(2)32(39)35(45)42-33(23(3)4)28(38)19-25(18-24-12-6-5-7-13-24)36(46)43-17-11-10-16-31(43)34(44)41-30(37(47)48)20-26-21-40-29-15-9-8-14-27(26)29/h5-9,12-15,19,21-23,25,30-33,40H,10-11,16-18,20,39H2,1-4H3,(H,41,44)(H,42,45)(H,47,48)/b28-19-/t25-,30+,31+,32+,33+/m1/s1
AuxInfo	1/1/N:28,29,26,27,1,3,4,2,5,21,22,7,8,6,9,23,24,30,15,31,10,37,36,12,32,13,11,16,14,35,25,34,33,17,19,18,20,48,40,38,41,42,39,43,45,44,46,47/E:(1,2)(3,4)(6,7)(12,13)(47,48)/F:28,29,26,27,1,3,4,2,5,21,22,7,8,6,9,23,24,30,15,31,10,37,36,12,32,13,11,16,14,35,25,34,33,17,19,18,20,48,40,38,41,42,39,43,45,44,47,46/E:(1,2)(3,4)(6,7)(12,13)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;w15;;;;;;s21;s21;s22;s17s23;;;;;s12;s13;s15s18s30;s16;s19;s20s31;s26s27s33;s28s29s34;s10s14;s18s24s25;s34;s17s35;s19s33;d17;d18;d19;d20;s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s40;s40;s41;s42;s47;/rC:8.325,-.0677,0;;8.4708,-1.057,0;7.3974,.306,0;0,1.0058,0;.868,-.4978,0;7.6812,-1.679,0;6.6077,-.3159,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.7456,-1.3116,0;2.6938,-.3125,0;1.736,1.0058,0;5.2038,-3.7986,0;6.1936,-3.6556,0;5.2377,-3.2881,0;3.7995,-3.6318,0;8.5265,-4.1935,0;2.5924,-3.2369,0;4.2301,-6.6112,0;3.3003,-6.2429,0;5.0175,-5.9948,0;3.1566,-5.248,0;4.8737,-4.9999,0;6.6454,-5.8456,0;8.0497,-6.0125,0;10.7165,-3.7417,0;10.8834,-2.3374,0;5.3707,-2.3943,0;3.2345,-1.9769,0;4.5851,-3.013,0;6.8123,-4.4412,0;9.3121,-3.5748,0;3.5435,-2.9279,0;7.431,-5.2269,0;10.0978,-2.9561,0;2.6938,1.3169,0;3.9425,-4.6215,0;8.6934,-2.7892,0;4.4945,-2.619,0;7.5979,-3.8225,0;6.1887,-2.9792,0;2.8709,-3.2608,0;8.6695,-5.1832,0;2.3844,-4.2151,0;1.8493,-2.5678,0;6.5646,-2.727,0;8.7178,.2417,0;-.4327,-.2506,0;8.9354,-1.2418,0;7.3266,.801,0;-.4337,1.2545,0;.8677,-.9978,0;7.7541,-2.1736,0;6.1439,-.129,0;.868,2.0138,0;3.7858,.5023,0;5.0183,-4.263,0;4.6026,-6.9447,0;3.9672,-7.0365,0;3.1992,-6.7326,0;2.8005,-6.2279,0;5.4926,-5.8389,0;5.2531,-6.4358,0;2.6819,-5.4053,0;2.9184,-4.8084,0;5.3735,-5.0164,0;6.336,-5.4528,0;6.9547,-6.2384,0;6.2526,-6.1549,0;8.4425,-5.7031,0;7.6569,-6.3218,0;8.3591,-6.4053,0;10.3237,-4.0511,0;11.1093,-3.4323,0;11.0258,-4.1345,0;11.1927,-2.7302,0;10.574,-1.9446,0;11.2762,-2.028,0;5.6801,-2.7871,0;5.0614,-2.0015,0;2.759,-2.1314,0;3.71,-1.8224,0;4.2758,-2.6202,0;6.4195,-4.7506,0;9.6215,-3.9676,0;3.698,-3.4035,0;7.8238,-4.9175,0;9.7884,-2.5633,0;2.8483,1.7924,0;8.1986,-2.8607,0;8.8789,-2.3249,0;4.5985,-2.1299,0;7.5264,-3.3277,0;1.3737,-2.7222,0;
Duplicates	CHEMBL5187966_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p0_t0.sdf