CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187676_p7 (2529600)

Formula C₃₅H₄₅N₈O₄

MW 641.79

InChIKey XLFRTKXSXYRMCR-PUILFNNBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 47

Number_Rings 8

Number_Bonds 99

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.34

logP 3.8234

PSA 133.87

MR 187.511

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.18799

PM7_Total_Energy_ev -7567.96907

PM7_Electronic_Energy_ev -83621.48599

PM7_Dipole_Debye 48.76894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.7

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 636.77

PM7_COSMO_Volue_cubic_ang 782.37

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 9.7

PM7_Energy_Gap_ev 5.864

PM7_Global_Hardness_ev 2.932

PM7_Global_Softness_ev 0.34106412005457026

PM7_Chemical_Potential_ev -6.768

PM7_Electronigativity_ev 6.768

PM7_Back_Donation_Energy_ev -0.733

PM7_Electrophilicity_ev 7.811361527967258

OPENEYE_Name [(1~{R},2~{R},4~{S})-7-[2-[1-(cyclopropylmethyl)-6-[(1~{R})-1-[[(2~{S})-2-methylmorpholine-4-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]ammonium

SMILES c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)[NH3+])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)[NH3+]

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)/p+1/fC35H45N8O4/h36-37H/q+1

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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/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;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;-3.8678,.2179,0;-2.3664,1.0875,0;-4.3716,1.0877,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;-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;9.9537,-.6334,0;-2.8678,.2222,0;12.6908,-1.5535,0;-1.3665,-.6417,0;8.4358,-2.5065,0;-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;8.9341,-.7449,0;8.9341,-.1027,0;9.9084,-1.7994,0;9.354,-1.4755,0;10.7519,.9436,0;11.3106,.6232,0;-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;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;-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;13.0115,-1.1699,0;12.3701,-1.9371,0;-1.1171,-.2083,0;13.0744,-1.8742,0;

Duplicates CHEMBL5187676_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.sdf

Formula	C₃₅H₄₅N₈O₄
MW	641.79
InChIKey	XLFRTKXSXYRMCR-PUILFNNBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	47
Number_Rings	8
Number_Bonds	99
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.34
logP	3.8234
PSA	133.87
MR	187.511
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.18799
PM7_Total_Energy_ev	-7567.96907
PM7_Electronic_Energy_ev	-83621.48599
PM7_Dipole_Debye	48.76894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.7
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	636.77
PM7_COSMO_Volue_cubic_ang	782.37
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	9.7
PM7_Energy_Gap_ev	5.864
PM7_Global_Hardness_ev	2.932
PM7_Global_Softness_ev	0.34106412005457026
PM7_Chemical_Potential_ev	-6.768
PM7_Electronigativity_ev	6.768
PM7_Back_Donation_Energy_ev	-0.733
PM7_Electrophilicity_ev	7.811361527967258
OPENEYE_Name	[(1~{R},2~{R},4~{S})-7-[2-[1-(cyclopropylmethyl)-6-[(1~{R})-1-[[(2~{S})-2-methylmorpholine-4-carbonyl]amino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]ammonium
SMILES	c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)[NH3+])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)[NH3+]
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)/p+1/fC35H45N8O4/h36-37H/q+1
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)/p+1/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;/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;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;-3.8678,.2179,0;-2.3664,1.0875,0;-4.3716,1.0877,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;-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;9.9537,-.6334,0;-2.8678,.2222,0;12.6908,-1.5535,0;-1.3665,-.6417,0;8.4358,-2.5065,0;-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;8.9341,-.7449,0;8.9341,-.1027,0;9.9084,-1.7994,0;9.354,-1.4755,0;10.7519,.9436,0;11.3106,.6232,0;-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;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;-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;13.0115,-1.1699,0;12.3701,-1.9371,0;-1.1171,-.2083,0;13.0744,-1.8742,0;
Duplicates	CHEMBL5187676_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187676_p7.sdf