CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195279_p0 (2537975)

Formula C₃₇H₄₃N₉O₃

MW 661.81

InChIKey JQVQFHRHFJDUQB-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 99

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.13

logP 6.1089

PSA 135.91

MR 191.229

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.32026

PM7_Total_Energy_ev -7683.91161

PM7_Electronic_Energy_ev -87797.04654

PM7_Dipole_Debye 6.42266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 627.68

PM7_COSMO_Volue_cubic_ang 809.58

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.802261497222581

OPENEYE_Name 3-[(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]-1-methyl-1-(3-pyridylmethyl)urea

SMILES c1cc(cnc1)CN(C(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)N)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)N

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)/f/h40H

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)/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-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;8.4348,-3.2565,0;8.2165,-6.2887,0;-2.0155,-1.0176,0;-3.5167,-.1537,0;9.3037,-1.0076,0;-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;8.848,-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;3.1022,-4.1689,0;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;-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;8.6863,-6.4598,0;7.8334,-6.6101,0;-1.7661,-.5842,0;

Duplicates CHEMBL5195279_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.sdf

Formula	C₃₇H₄₃N₉O₃
MW	661.81
InChIKey	JQVQFHRHFJDUQB-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	99
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.13
logP	6.1089
PSA	135.91
MR	191.229
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.32026
PM7_Total_Energy_ev	-7683.91161
PM7_Electronic_Energy_ev	-87797.04654
PM7_Dipole_Debye	6.42266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	627.68
PM7_COSMO_Volue_cubic_ang	809.58
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.802261497222581
OPENEYE_Name	3-[(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]-1-methyl-1-(3-pyridylmethyl)urea
SMILES	c1cc(cnc1)CN(C(=O)NC(c2ccc3cc(n(c3n2)CC4CC4)c5c(n6c(n5)cc(cc6OC)C(=O)N7C8CCC7C(C8)N)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)N
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)/f/h40H
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)/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:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;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;-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;8.4348,-3.2565,0;8.2165,-6.2887,0;-2.0155,-1.0176,0;-3.5167,-.1537,0;9.3037,-1.0076,0;-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;8.848,-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;3.1022,-4.1689,0;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;-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;8.6863,-6.4598,0;7.8334,-6.6101,0;-1.7661,-.5842,0;
Duplicates	CHEMBL5195279_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195279_p0.sdf