CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187676_p0 (2529599)

Formula C₃₅H₄₄N₈O₄

MW 640.78

InChIKey XLFRTKXSXYRMCR-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.34

logP 5.2405

PSA 132.25

MR 186.254

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.18597

PM7_Total_Energy_ev -7561.29526

PM7_Electronic_Energy_ev -83114.7862

PM7_Dipole_Debye 7.70358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 633.98

PM7_COSMO_Volue_cubic_ang 781.31

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.847936046511628

OPENEYE_Name (2~{S})-~{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]-2-methyl-morpholine-4-carboxamide

SMILES c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)N)C)C(C)NC(=O)N8CCOC(C8)C

Canonical_SMILES COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)N1CCO[C@H](C1)C)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N

InChI 1/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/f/h37H

InChI_3D 1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1

AuxInfo 1/1/N:31,32,30,33,17,18,1,19,2,20,22,24,3,11,12,21,23,34,29,35,8,25,4,13,26,28,7,27,6,10,14,5,9,15,16,42,43,37,36,41,38,39,40,44,45,47,46/E:(5,6)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s3;;d3s5;s2;d5;d4;;s10;;d11s12;d12;s13;;;s17;;s19;;;;s22;s17s18;s19s21;s20;s21s27;s23;s8;s29;;;s25;s7s32;s5d10;d7s9;s6s9s34;s8s10s14;s15s26s27;s16s22s23;s28;s16s35;d15;d16;s24s29;s14s33;s1;s2;s3;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s42;s42;s43;/rC:.868,.5079,0;;2.6938,.311,0;1.736,0,0;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;-2.3665,-.6431,0;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;-3.8678,.2179,0;-2.3664,1.0875,0;-4.3716,1.0877,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;-2.8703,1.9574,0;4.5685,1.2621,0;-3.0414,2.9426,0;-1.7306,-2.0082,0;7.5693,2.0083,0;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;-2.8678,.2222,0;8.2165,-6.2887,0;-1.3665,-.6417,0;9.3037,-1.0076,0;-2.8653,-1.5098,0;-3.8754,1.9619,0;6.7034,1.5082,0;.868,1.0079,0;-.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;-3.7793,-.2742,0;-4.3372,.0458,0;-1.9836,1.4091,0;-1.9836,.7659,0;-4.7535,.7651,0;-4.7563,1.4071,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;-2.4003,2.1281,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-3.534,2.857,0;-2.5488,3.0282,0;-3.127,3.4352,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;2.5272,-2.424,0;3.4783,-2.115,0;-.6147,-1.9397,0;8.6863,-6.4598,0;7.8334,-6.6101,0;-1.1171,-.2083,0;

Duplicates CHEMBL5187676_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.sdf

Formula	C₃₅H₄₄N₈O₄
MW	640.78
InChIKey	XLFRTKXSXYRMCR-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.34
logP	5.2405
PSA	132.25
MR	186.254
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.18597
PM7_Total_Energy_ev	-7561.29526
PM7_Electronic_Energy_ev	-83114.7862
PM7_Dipole_Debye	7.70358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	633.98
PM7_COSMO_Volue_cubic_ang	781.31
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.847936046511628
OPENEYE_Name	(2~{S})-~{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]-2-methyl-morpholine-4-carboxamide
SMILES	c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)N)C)C(C)NC(=O)N8CCOC(C8)C
Canonical_SMILES	COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)N1CCO[C@H](C1)C)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N
InChI	1/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/f/h37H
InChI_3D	1S/C35H44N8O4/c1-19-17-40(11-12-47-19)35(45)37-20(2)27-9-7-23-13-29(41(33(23)38-27)18-22-5-6-22)32-21(3)42-30(39-32)14-24(15-31(42)46-4)34(44)43-25-8-10-28(43)26(36)16-25/h7,9,13-15,19-20,22,25-26,28H,5-6,8,10-12,16-18,36H2,1-4H3,(H,37,45)/t19-,20+,25-,26+,28+/m0/s1
AuxInfo	1/1/N:31,32,30,33,17,18,1,19,2,20,22,24,3,11,12,21,23,34,29,35,8,25,4,13,26,28,7,27,6,10,14,5,9,15,16,42,43,37,36,41,38,39,40,44,45,47,46/E:(5,6)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s3;;d3s5;s2;d5;d4;;s10;;d11s12;d12;s13;;;s17;;s19;;;;s22;s17s18;s19s21;s20;s21s27;s23;s8;s29;;;s25;s7s32;s5d10;d7s9;s6s9s34;s8s10s14;s15s26s27;s16s22s23;s28;s16s35;d15;d16;s24s29;s14s33;s1;s2;s3;s11;s12;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s42;s42;s43;/rC:.868,.5079,0;;2.6938,.311,0;1.736,0,0;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;-2.3665,-.6431,0;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;-3.8678,.2179,0;-2.3664,1.0875,0;-4.3716,1.0877,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;-2.8703,1.9574,0;4.5685,1.2621,0;-3.0414,2.9426,0;-1.7306,-2.0082,0;7.5693,2.0083,0;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;-2.8678,.2222,0;8.2165,-6.2887,0;-1.3665,-.6417,0;9.3037,-1.0076,0;-2.8653,-1.5098,0;-3.8754,1.9619,0;6.7034,1.5082,0;.868,1.0079,0;-.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;-3.7793,-.2742,0;-4.3372,.0458,0;-1.9836,1.4091,0;-1.9836,.7659,0;-4.7535,.7651,0;-4.7563,1.4071,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;-2.4003,2.1281,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-3.534,2.857,0;-2.5488,3.0282,0;-3.127,3.4352,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-2.1633,-2.2588,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;2.5272,-2.424,0;3.4783,-2.115,0;-.6147,-1.9397,0;8.6863,-6.4598,0;7.8334,-6.6101,0;-1.1171,-.2083,0;
Duplicates	CHEMBL5187676_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p0.sdf