CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188806_p0 (2530802)

Formula C₃₉H₄₄N₈O₆S

MW 752.89

InChIKey AWLWGEWTGVCELL-WNTNIEIXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 54

Number_Rings 8

Number_Bonds 105

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.74

logP 6.7455

PSA 191.4

MR 206.085

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.20373

PM7_Total_Energy_ev -8820.24354

PM7_Electronic_Energy_ev -105973.29173

PM7_Dipole_Debye 8.9099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 646.5

PM7_COSMO_Volue_cubic_ang 895.28

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 2.9629351047521717

OPENEYE_Name ~{N}-[(1~{R})-1-[2-[7-[(1~{R},2~{R},4~{S})-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-~{N}'-(benzenesulfonyl)butanediamide

SMILES c1ccc(cc1)S(=O)(=O)NC(=O)CCC(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)N)C)C

Canonical_SMILES COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)CCC(=O)NS(=O)(=O)c1ccccc1)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N

InChI 1/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/f/h41,44H

InChI_3D 1S/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/t22-,27+,29-,31-/m1/s1

AuxInfo 1/1/N:34,33,35,1,2,3,5,6,24,25,4,26,7,27,36,37,8,17,18,28,38,39,14,29,9,19,30,10,32,13,31,12,16,22,23,20,11,15,21,45,46,41,40,47,42,43,44,49,50,48,51,52,53,54/E:(5,6)(7,8)(9,10)(51,52)/F:m/E:m/CRV:54.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4s8;d5s6;;d8s11;s7;d11;d9;;s16;;d17s18;d18;s19;;;;s24;;s26;;s24s25;s26s28;s27;s28s31;s14;;;s22;s23s36;s29;s13s34;s11d16;d13s15;s12s15s38;s14s16s20;s21s30s31;s32;s22s39;s23;d21;d22;d23;;;s20s35;s10s47d51d52;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s45;s45;s46;s47;/rC:2.152,-10.1721,0;2.6533,-9.3068,0;1.152,-10.1764,0;.868,.5079,0;2.1495,-8.4369,0;.6482,-9.3065,0;;2.6938,.311,0;1.736,0,0;1.1444,-8.4324,0;4.2858,-.5035,0;3.2858,-.5036,0;0,-1.0058,0;4.8777,.3111,0;1.736,-1.0071,0;5.8357,-1.0069,0;6.7037,-1.5034,0;7.5715,.0004,0;7.5717,-1.0054,0;6.7035,.5082,0;8.437,-1.5065,0;-.8629,-3.2391,0;.6407,-5.835,0;2.6592,-4.4048,0;3.507,-4.9351,0;8.9345,-2.8102,0;7.9165,-2.8081,0;8.9308,-4.5674,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;4.5685,1.2621,0;-1.7306,-2.0082,0;7.5693,2.0083,0;-.3617,-4.1044,0;.1395,-4.9697,0;3.0028,-2.2695,0;-.8653,-1.507,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;8.4348,-3.2565,0;8.2165,-6.2887,0;-.3641,-2.3723,0;.142,-6.7018,0;9.3037,-1.0076,0;-1.8629,-3.2405,0;1.6407,-5.8336,0;1.5085,-7.0659,0;-.2221,-8.0683,0;6.7034,1.5082,0;.6432,-7.5671,0;2.4026,-10.6047,0;3.1533,-9.3068,0;.9032,-10.6101,0;.868,1.0079,0;2.4002,-8.0043,0;.1482,-9.3087,0;-.4337,.2487,0;2.8483,.7865,0;6.7041,-2.0034,0;8.0053,.2492,0;2.3246,-4.7764,0;2.3512,-4.0109,0;3.996,-5.0396,0;3.3193,-5.3985,0;8.848,-2.3178,0;9.4042,-2.6388,0;7.4477,-2.6342,0;8.0054,-2.316,0;9.4015,-4.7362,0;8.8446,-5.0599,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;-.7943,-4.355,0;.071,-3.8538,0;.5722,-4.7191,0;-.2931,-5.2203,0;2.5272,-2.424,0;3.4783,-2.115,0;-1.1159,-1.0744,0;8.6863,-6.4598,0;7.8334,-6.6101,0;.1359,-2.3716,0;-.358,-6.7025,0;

Duplicates CHEMBL5188806_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.sdf

Formula	C₃₉H₄₄N₈O₆S
MW	752.89
InChIKey	AWLWGEWTGVCELL-WNTNIEIXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	54
Number_Rings	8
Number_Bonds	105
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.74
logP	6.7455
PSA	191.4
MR	206.085
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.20373
PM7_Total_Energy_ev	-8820.24354
PM7_Electronic_Energy_ev	-105973.29173
PM7_Dipole_Debye	8.9099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	646.5
PM7_COSMO_Volue_cubic_ang	895.28
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	2.9629351047521717
OPENEYE_Name	~{N}-[(1~{R})-1-[2-[7-[(1~{R},2~{R},4~{S})-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-~{N}'-(benzenesulfonyl)butanediamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(=O)CCC(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)N)C)C
Canonical_SMILES	COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)CCC(=O)NS(=O)(=O)c1ccccc1)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N
InChI	1/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/f/h41,44H
InChI_3D	1S/C39H44N8O6S/c1-22(41-34(48)15-16-35(49)44-54(51,52)28-7-5-4-6-8-28)30-13-11-25-17-32(45(38(25)42-30)21-24-9-10-24)37-23(2)46-33(43-37)18-26(19-36(46)53-3)39(50)47-27-12-14-31(47)29(40)20-27/h4-8,11,13,17-19,22,24,27,29,31H,9-10,12,14-16,20-21,40H2,1-3H3,(H,41,48)(H,44,49)/t22-,27+,29-,31-/m1/s1
AuxInfo	1/1/N:34,33,35,1,2,3,5,6,24,25,4,26,7,27,36,37,8,17,18,28,38,39,14,29,9,19,30,10,32,13,31,12,16,22,23,20,11,15,21,45,46,41,40,47,42,43,44,49,50,48,51,52,53,54/E:(5,6)(7,8)(9,10)(51,52)/F:m/E:m/CRV:54.6/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4s8;d5s6;;d8s11;s7;d11;d9;;s16;;d17s18;d18;s19;;;;s24;;s26;;s24s25;s26s28;s27;s28s31;s14;;;s22;s23s36;s29;s13s34;s11d16;d13s15;s12s15s38;s14s16s20;s21s30s31;s32;s22s39;s23;d21;d22;d23;;;s20s35;s10s47d51d52;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s45;s45;s46;s47;/rC:2.152,-10.1721,0;2.6533,-9.3068,0;1.152,-10.1764,0;.868,.5079,0;2.1495,-8.4369,0;.6482,-9.3065,0;;2.6938,.311,0;1.736,0,0;1.1444,-8.4324,0;4.2858,-.5035,0;3.2858,-.5036,0;0,-1.0058,0;4.8777,.3111,0;1.736,-1.0071,0;5.8357,-1.0069,0;6.7037,-1.5034,0;7.5715,.0004,0;7.5717,-1.0054,0;6.7035,.5082,0;8.437,-1.5065,0;-.8629,-3.2391,0;.6407,-5.835,0;2.6592,-4.4048,0;3.507,-4.9351,0;8.9345,-2.8102,0;7.9165,-2.8081,0;8.9308,-4.5674,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;4.5685,1.2621,0;-1.7306,-2.0082,0;7.5693,2.0083,0;-.3617,-4.1044,0;.1395,-4.9697,0;3.0028,-2.2695,0;-.8653,-1.507,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;8.4348,-3.2565,0;8.2165,-6.2887,0;-.3641,-2.3723,0;.142,-6.7018,0;9.3037,-1.0076,0;-1.8629,-3.2405,0;1.6407,-5.8336,0;1.5085,-7.0659,0;-.2221,-8.0683,0;6.7034,1.5082,0;.6432,-7.5671,0;2.4026,-10.6047,0;3.1533,-9.3068,0;.9032,-10.6101,0;.868,1.0079,0;2.4002,-8.0043,0;.1482,-9.3087,0;-.4337,.2487,0;2.8483,.7865,0;6.7041,-2.0034,0;8.0053,.2492,0;2.3246,-4.7764,0;2.3512,-4.0109,0;3.996,-5.0396,0;3.3193,-5.3985,0;8.848,-2.3178,0;9.4042,-2.6388,0;7.4477,-2.6342,0;8.0054,-2.316,0;9.4015,-4.7362,0;8.8446,-5.0599,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;-.7943,-4.355,0;.071,-3.8538,0;.5722,-4.7191,0;-.2931,-5.2203,0;2.5272,-2.424,0;3.4783,-2.115,0;-1.1159,-1.0744,0;8.6863,-6.4598,0;7.8334,-6.6101,0;.1359,-2.3716,0;-.358,-6.7025,0;
Duplicates	CHEMBL5188806_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188806_p0.sdf