CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187966_p7_t0 (2529907)

Formula C₃₇H₄₈FN₅O₅

MW 661.82

InChIKey XDQAVTLDFMIDRL-MQJQSTMHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 100

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 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 4.5002

PSA 159.24

MR 189.72

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.65107

PM7_Total_Energy_ev -8064.68059

PM7_Electronic_Energy_ev -101986.09695

PM7_Dipole_Debye 18.48581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.851

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 543.69

PM7_COSMO_Volue_cubic_ang 848.79

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 7.851

PM7_Energy_Gap_ev 6.646

PM7_Global_Hardness_ev 3.323

PM7_Global_Softness_ev 0.30093289196509176

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -0.83075

PM7_Electrophilicity_ev 3.084981041227806

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

SMILES c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)C)[NH3+])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)[NH3+])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/h39,41-42H

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)/p+1/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:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:1.2328,-8.3306,0;;.2435,-8.4764,0;1.6065,-7.403,0;0,1.0058,0;.868,-.4978,0;-.3785,-7.6868,0;.9846,-6.6133,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.0111,-6.7512,0;2.6938,-.3125,0;1.736,1.0058,0;-.9269,-3.972,0;-1.9166,-4.115,0;2.1527,-3.5018,0;.4774,-4.1389,0;-4.2496,-3.5771,0;4.2628,-1.9057,0;3.9694,-5.534,0;3.1856,-6.155,0;3.8293,-4.5438,0;2.2521,-5.7821,0;2.8958,-4.1709,0;-2.3685,-1.9251,0;-3.7728,-1.7582,0;-6.4396,-4.029,0;-6.6065,-5.4333,0;-1.0938,-5.3763,0;3.0028,-1.2636,0;-.3082,-4.7576,0;-2.5354,-3.3294,0;-5.0352,-4.1958,0;3.3117,-2.2146,0;-3.1541,-2.5438,0;-5.8208,-4.8146,0;2.6938,1.3169,0;2.1025,-4.7881,0;-4.4165,-4.9815,0;2.3607,-2.5236,0;-3.321,-3.9481,0;1.2016,-3.8107,0;.3344,-3.1492,0;-4.3926,-2.5874,0;5.0059,-2.5748,0;4.4708,-.9275,0;-2.2876,-5.0437,0;1.5422,-8.7234,0;-.4327,-.2506,0;.0586,-8.941,0;2.1015,-7.3322,0;-.4337,1.2545,0;.8677,-.9978,0;-.8731,-7.7597,0;1.1714,-6.1495,0;.868,2.0138,0;3.7858,.5023,0;-.7414,-3.5077,0;4.4445,-5.3781,0;4.2063,-5.9743,0;3.5591,-6.4874,0;2.9227,-6.5803,0;3.9318,-4.0545,0;4.329,-4.5603,0;2.151,-6.2718,0;1.7523,-5.7686,0;3.16,-3.7464,0;-2.6778,-1.5323,0;-2.0591,-2.3179,0;-1.9757,-1.6157,0;-4.1656,-2.0675,0;-3.38,-1.4488,0;-4.0822,-1.3654,0;-6.8324,-4.3383,0;-6.0467,-3.7196,0;-6.7489,-3.6361,0;-6.2971,-5.8261,0;-6.9158,-5.0405,0;-6.9993,-5.7426,0;-1.4032,-4.9835,0;-1.4866,-5.6857,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0012,-5.1504,0;-2.1426,-3.0201,0;-5.3446,-3.803,0;3.4662,-2.6902,0;-3.5469,-2.8532,0;-5.5115,-5.2074,0;2.8483,1.7924,0;-4.0237,-4.6721,0;-4.8093,-5.2908,0;1.9891,-2.189,0;-3.2495,-4.443,0;-4.1071,-5.3743,0;

Duplicates CHEMBL5187966_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.sdf

Formula	C₃₇H₄₈FN₅O₅
MW	661.82
InChIKey	XDQAVTLDFMIDRL-MQJQSTMHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	100
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	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	4.5002
PSA	159.24
MR	189.72
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.65107
PM7_Total_Energy_ev	-8064.68059
PM7_Electronic_Energy_ev	-101986.09695
PM7_Dipole_Debye	18.48581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.851
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	543.69
PM7_COSMO_Volue_cubic_ang	848.79
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	7.851
PM7_Energy_Gap_ev	6.646
PM7_Global_Hardness_ev	3.323
PM7_Global_Softness_ev	0.30093289196509176
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-0.83075
PM7_Electrophilicity_ev	3.084981041227806
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(~{Z},2~{R},5~{S})-5-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-2-benzyl-4-fluoro-6-methyl-hept-3-enoyl]piperidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc(cc1)CC(C=C(C(C(C)C)NC(=O)C(C(C)C)[NH3+])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)[NH3+])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/h39,41-42H
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)/p+1/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:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOO-FHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/rC:1.2328,-8.3306,0;;.2435,-8.4764,0;1.6065,-7.403,0;0,1.0058,0;.868,-.4978,0;-.3785,-7.6868,0;.9846,-6.6133,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.0111,-6.7512,0;2.6938,-.3125,0;1.736,1.0058,0;-.9269,-3.972,0;-1.9166,-4.115,0;2.1527,-3.5018,0;.4774,-4.1389,0;-4.2496,-3.5771,0;4.2628,-1.9057,0;3.9694,-5.534,0;3.1856,-6.155,0;3.8293,-4.5438,0;2.2521,-5.7821,0;2.8958,-4.1709,0;-2.3685,-1.9251,0;-3.7728,-1.7582,0;-6.4396,-4.029,0;-6.6065,-5.4333,0;-1.0938,-5.3763,0;3.0028,-1.2636,0;-.3082,-4.7576,0;-2.5354,-3.3294,0;-5.0352,-4.1958,0;3.3117,-2.2146,0;-3.1541,-2.5438,0;-5.8208,-4.8146,0;2.6938,1.3169,0;2.1025,-4.7881,0;-4.4165,-4.9815,0;2.3607,-2.5236,0;-3.321,-3.9481,0;1.2016,-3.8107,0;.3344,-3.1492,0;-4.3926,-2.5874,0;5.0059,-2.5748,0;4.4708,-.9275,0;-2.2876,-5.0437,0;1.5422,-8.7234,0;-.4327,-.2506,0;.0586,-8.941,0;2.1015,-7.3322,0;-.4337,1.2545,0;.8677,-.9978,0;-.8731,-7.7597,0;1.1714,-6.1495,0;.868,2.0138,0;3.7858,.5023,0;-.7414,-3.5077,0;4.4445,-5.3781,0;4.2063,-5.9743,0;3.5591,-6.4874,0;2.9227,-6.5803,0;3.9318,-4.0545,0;4.329,-4.5603,0;2.151,-6.2718,0;1.7523,-5.7686,0;3.16,-3.7464,0;-2.6778,-1.5323,0;-2.0591,-2.3179,0;-1.9757,-1.6157,0;-4.1656,-2.0675,0;-3.38,-1.4488,0;-4.0822,-1.3654,0;-6.8324,-4.3383,0;-6.0467,-3.7196,0;-6.7489,-3.6361,0;-6.2971,-5.8261,0;-6.9158,-5.0405,0;-6.9993,-5.7426,0;-1.4032,-4.9835,0;-1.4866,-5.6857,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.0012,-5.1504,0;-2.1426,-3.0201,0;-5.3446,-3.803,0;3.4662,-2.6902,0;-3.5469,-2.8532,0;-5.5115,-5.2074,0;2.8483,1.7924,0;-4.0237,-4.6721,0;-4.8093,-5.2908,0;1.9891,-2.189,0;-3.2495,-4.443,0;-4.1071,-5.3743,0;
Duplicates	CHEMBL5187966_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187966_p7_t0.sdf