CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195279_p7 (2537976)

Formula C₃₇H₄₄N₉O₃

MW 662.81

InChIKey JQVQFHRHFJDUQB-NZWOSQJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 4.6918

PSA 137.53

MR 192.486

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.31787

PM7_Total_Energy_ev -7690.64122

PM7_Electronic_Energy_ev -88536.80622

PM7_Dipole_Debye 45.95997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.898

PM7_LUMO_Energy_ev -3.801

PM7_COSMO_Area_square_ang 630.88

PM7_COSMO_Volue_cubic_ang 814.72

PM7_Electron_Affinity_ev 3.801

PM7_Ionization_Energy_ev 9.898

PM7_Energy_Gap_ev 6.097

PM7_Global_Hardness_ev 3.0485

PM7_Global_Softness_ev 0.3280301787764474

PM7_Chemical_Potential_ev -6.8495

PM7_Electronigativity_ev 6.8495

PM7_Back_Donation_Energy_ev -0.762125

PM7_Electrophilicity_ev 7.69487456946039

OPENEYE_Name [(1~{R},2~{R},4~{S})-7-[2-[1-(cyclopropylmethyl)-6-[(1~{R})-1-[[methyl(3-pyridylmethyl)carbamoyl]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(cnc1)CN(C(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)[NH3+])C)C)C

Canonical_SMILES COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)N(Cc1cccnc1)C)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)[NH3+]

InChI 1/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/p+1/fC37H44N9O3/h38,40H/q+1

InChI_3D 1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/p+1/t21-,27+,28-,30-/m1/s1

AuxInfo 1/1/N:32,31,33,34,1,3,22,23,2,24,4,25,6,5,16,17,26,7,35,36,37,13,27,9,8,18,28,30,12,29,11,15,19,10,14,20,21,44,38,45,40,39,46,41,42,43,47,48,49/E:(7,8)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s5;s3d7;;d5s10;s4;d10;d8;;s15;;d16s17;d17;s18;;;s22;;s24;;s22s23;s24s26;s25;s26s29;s13;;;;s9;s27;s12s32;d6s7;s10d15;d12s14;s11s14s36;s13s15s19;s20s28s29;s30;s21s37;s21s33s35;d20;d21;s19s34;s1;s2;s3;s4;s5;s6;s7;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s44;s44;s45;s44;/rC:-7.0193,.7111,0;.868,.5079,0;-6.0192,.7081,0;;2.6938,.311,0;-7.5219,-.1594,0;-6.0194,-1.027,0;1.736,0,0;-5.5167,-.1565,0;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;-3.0155,-1.019,0;4.5357,-3.7952,0;4.1614,-4.7225,0;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;4.5685,1.2621,0;-2.3796,-2.3841,0;-3.018,.713,0;7.5693,2.0083,0;-4.5167,-.1551,0;3.0028,-2.2695,0;-1.5143,-1.8829,0;-7.0245,-1.0329,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;9.9537,-.6334,0;12.6908,-1.5535,0;-2.0155,-1.0176,0;-3.5167,-.1537,0;8.4358,-2.5065,0;-3.5143,-1.8857,0;6.7034,1.5082,0;-7.2686,1.1445,0;.868,1.0079,0;-5.7692,1.1411,0;-.4337,.2487,0;2.8483,.7865,0;-8.0219,-.1579,0;-5.7681,-1.4593,0;6.7041,-2.0034,0;8.0053,.2492,0;5.0248,-3.8992,0;4.5534,-3.2955,0;3.8272,-5.0944,0;4.5856,-4.9872,0;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;3.1022,-4.1689,0;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-2.129,-2.8168,0;-2.6302,-1.9515,0;-2.8123,-2.6347,0;-2.5846,.4637,0;-3.4513,.9624,0;-2.7686,1.1464,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;-4.516,-.6551,0;-4.5174,.3449,0;2.5272,-2.424,0;3.4783,-2.115,0;-1.2637,-2.3156,0;13.0115,-1.1699,0;12.3701,-1.9371,0;-1.7661,-.5842,0;13.0744,-1.8742,0;

Duplicates CHEMBL5195279_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.sdf

Formula	C₃₇H₄₄N₉O₃
MW	662.81
InChIKey	JQVQFHRHFJDUQB-NZWOSQJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	4.6918
PSA	137.53
MR	192.486
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.31787
PM7_Total_Energy_ev	-7690.64122
PM7_Electronic_Energy_ev	-88536.80622
PM7_Dipole_Debye	45.95997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.898
PM7_LUMO_Energy_ev	-3.801
PM7_COSMO_Area_square_ang	630.88
PM7_COSMO_Volue_cubic_ang	814.72
PM7_Electron_Affinity_ev	3.801
PM7_Ionization_Energy_ev	9.898
PM7_Energy_Gap_ev	6.097
PM7_Global_Hardness_ev	3.0485
PM7_Global_Softness_ev	0.3280301787764474
PM7_Chemical_Potential_ev	-6.8495
PM7_Electronigativity_ev	6.8495
PM7_Back_Donation_Energy_ev	-0.762125
PM7_Electrophilicity_ev	7.69487456946039
OPENEYE_Name	[(1~{R},2~{R},4~{S})-7-[2-[1-(cyclopropylmethyl)-6-[(1~{R})-1-[[methyl(3-pyridylmethyl)carbamoyl]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(cnc1)CN(C(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)[NH3+])C)C)C
Canonical_SMILES	COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)[C@H](NC(=O)N(Cc1cccnc1)C)C)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)[NH3+]
InChI	1/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/p+1/fC37H44N9O3/h38,40H/q+1
InChI_3D	1S/C37H43N9O3/c1-21(40-37(48)43(3)19-24-6-5-13-39-18-24)29-11-9-25-14-31(44(35(25)41-29)20-23-7-8-23)34-22(2)45-32(42-34)15-26(16-33(45)49-4)36(47)46-27-10-12-30(46)28(38)17-27/h5-6,9,11,13-16,18,21,23,27-28,30H,7-8,10,12,17,19-20,38H2,1-4H3,(H,40,48)/p+1/t21-,27+,28-,30-/m1/s1
AuxInfo	1/1/N:32,31,33,34,1,3,22,23,2,24,4,25,6,5,16,17,26,7,35,36,37,13,27,9,8,18,28,30,12,29,11,15,19,10,14,20,21,44,38,45,40,39,46,41,42,43,47,48,49/E:(7,8)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2s5;s3d7;;d5s10;s4;d10;d8;;s15;;d16s17;d17;s18;;;s22;;s24;;s22s23;s24s26;s25;s26s29;s13;;;;s9;s27;s12s32;d6s7;s10d15;d12s14;s11s14s36;s13s15s19;s20s28s29;s30;s21s37;s21s33s35;d20;d21;s19s34;s1;s2;s3;s4;s5;s6;s7;s16;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s44;s44;s45;s44;/rC:-7.0193,.7111,0;.868,.5079,0;-6.0192,.7081,0;;2.6938,.311,0;-7.5219,-.1594,0;-6.0194,-1.027,0;1.736,0,0;-5.5167,-.1565,0;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;-3.0155,-1.019,0;4.5357,-3.7952,0;4.1614,-4.7225,0;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;4.5685,1.2621,0;-2.3796,-2.3841,0;-3.018,.713,0;7.5693,2.0083,0;-4.5167,-.1551,0;3.0028,-2.2695,0;-1.5143,-1.8829,0;-7.0245,-1.0329,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;9.9537,-.6334,0;12.6908,-1.5535,0;-2.0155,-1.0176,0;-3.5167,-.1537,0;8.4358,-2.5065,0;-3.5143,-1.8857,0;6.7034,1.5082,0;-7.2686,1.1445,0;.868,1.0079,0;-5.7692,1.1411,0;-.4337,.2487,0;2.8483,.7865,0;-8.0219,-.1579,0;-5.7681,-1.4593,0;6.7041,-2.0034,0;8.0053,.2492,0;5.0248,-3.8992,0;4.5534,-3.2955,0;3.8272,-5.0944,0;4.5856,-4.9872,0;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;3.1022,-4.1689,0;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;-2.129,-2.8168,0;-2.6302,-1.9515,0;-2.8123,-2.6347,0;-2.5846,.4637,0;-3.4513,.9624,0;-2.7686,1.1464,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;-4.516,-.6551,0;-4.5174,.3449,0;2.5272,-2.424,0;3.4783,-2.115,0;-1.2637,-2.3156,0;13.0115,-1.1699,0;12.3701,-1.9371,0;-1.7661,-.5842,0;13.0744,-1.8742,0;
Duplicates	CHEMBL5195279_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p7.sdf