CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190244_p7 (2532428)

Formula C₃₁H₄₀N₇O₂

MW 542.7

InChIKey ZMMJXKCWHMTACI-GZOCRWFDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.64

logP 5.1975

PSA 112

MR 167.781

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.73436

PM7_Total_Energy_ev -6235.10443

PM7_Electronic_Energy_ev -63726.38311

PM7_Dipole_Debye 39.15394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.065

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 574.04

PM7_COSMO_Volue_cubic_ang 676.35

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 10.065

PM7_Energy_Gap_ev 6.146

PM7_Global_Hardness_ev 3.073

PM7_Global_Softness_ev 0.3254149040026033

PM7_Chemical_Potential_ev -6.992

PM7_Electronigativity_ev 6.992

PM7_Back_Donation_Energy_ev -0.76825

PM7_Electrophilicity_ev 7.954452326716564

OPENEYE_Name ~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-1-[(1~{R})-1-methylpropyl]-7-(6-piperazin-4-ium-1-yl-3-pyridyl)imidazo[1,5-a]pyridine-5-carboxamide

SMILES c1cc(ncc1c2cc3c(ncn3c(c2)C(=O)NCc4c(cc([nH]c4=O)C)CCC)C(C)CC)N5CC[NH2+]CC5

Canonical_SMILES CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n1cnc2[C@@H](CC)C)c1ccc(nc1)N1CC[NH2+]CC1

InChI 1/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/p+1/fC31H40N7O2/h32,34,36H/q+1

InChI_3D 1S/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/p+1/t20-/m1/s1

AuxInfo 1/1/N:24,25,26,23,29,30,27,1,2,19,20,21,22,11,9,10,3,28,4,31,16,13,5,12,14,6,15,8,7,17,18,36,32,38,33,35,37,34,39,40/E:(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s6;;;s5d9s10;s11;d13;d10;d11;s14;s15;;;s19;s20;s16;;;;s13;s14;s24s27;s25;s7s26s30;s3d8;d4s7;s4s6s15;s16s17;s19s20;s8s21s22;s18s28;d17;d18;s1;s2;s3;s4;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s38;s36;/rC:-1.5144,-2.883,0;-2.3775,-3.3879,0;-2.3863,-1.3828,0;2.6938,.311,0;-1.5143,-1.8829,0;1.736,-1.0071,0;2.6938,-1.3184,0;-3.2495,-2.8878,0;.868,-1.5037,0;;-4.1146,1.3854,0;0,-1.0058,0;-3.2464,1.8817,0;-2.3796,1.3829,0;.868,.5079,0;-4.1161,.3802,0;-2.3811,.3777,0;.868,2.2579,0;-4.9715,-4.9004,0;-5.8476,-3.4031,0;-4.104,-4.3928,0;-4.9801,-2.8955,0;-4.9843,-.116,0;-3.242,4.8817,0;4.9049,-1.6515,0;2.0517,-2.5784,0;-3.2449,2.8817,0;-.864,2.2579,0;-3.2435,3.8817,0;3.9538,-1.9605,0;3.0028,-2.2695,0;-3.2583,-1.8827,0;3.2858,-.5036,0;1.736,0,0;-3.2493,-.1287,0;-5.8476,-4.408,0;-4.1126,-3.3928,0;.002,2.7579,0;-1.5143,-.121,0;1.734,2.7579,0;-1.0806,-3.1317,0;-2.3754,-3.8879,0;-2.3862,-.8828,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;-4.5469,1.6367,0;-4.6472,-5.2809,0;-5.2892,-5.2865,0;-6.3399,-3.4909,0;-6.0205,-2.9339,0;-3.6123,-4.3022,0;-3.9299,-4.8615,0;-5.3034,-2.514,0;-4.6603,-2.5112,0;-5.2324,.3181,0;-4.7362,-.5501,0;-5.4184,-.3641,0;-2.742,4.8809,0;-3.742,4.8824,0;-3.2413,5.3817,0;5.0594,-2.1271,0;4.7504,-1.176,0;5.3804,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;1.5762,-2.7329,0;-2.7449,2.8809,0;-3.7449,2.8824,0;-.614,1.8249,0;-1.114,2.6909,0;-3.7435,3.8824,0;-2.7435,3.8809,0;3.7994,-1.485,0;4.1083,-2.436,0;3.1573,-2.745,0;-3.25,-.6287,0;-6.015,-4.8792,0;.002,3.2579,0;-6.3404,-4.3231,0;

Duplicates CHEMBL5190244_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.sdf

Formula	C₃₁H₄₀N₇O₂
MW	542.7
InChIKey	ZMMJXKCWHMTACI-GZOCRWFDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.64
logP	5.1975
PSA	112
MR	167.781
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.73436
PM7_Total_Energy_ev	-6235.10443
PM7_Electronic_Energy_ev	-63726.38311
PM7_Dipole_Debye	39.15394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.065
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	574.04
PM7_COSMO_Volue_cubic_ang	676.35
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	10.065
PM7_Energy_Gap_ev	6.146
PM7_Global_Hardness_ev	3.073
PM7_Global_Softness_ev	0.3254149040026033
PM7_Chemical_Potential_ev	-6.992
PM7_Electronigativity_ev	6.992
PM7_Back_Donation_Energy_ev	-0.76825
PM7_Electrophilicity_ev	7.954452326716564
OPENEYE_Name	~{N}-[(6-methyl-2-oxo-4-propyl-1~{H}-pyridin-3-yl)methyl]-1-[(1~{R})-1-methylpropyl]-7-(6-piperazin-4-ium-1-yl-3-pyridyl)imidazo[1,5-a]pyridine-5-carboxamide
SMILES	c1cc(ncc1c2cc3c(ncn3c(c2)C(=O)NCc4c(cc([nH]c4=O)C)CCC)C(C)CC)N5CC[NH2+]CC5
Canonical_SMILES	CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2n1cnc2[C@@H](CC)C)c1ccc(nc1)N1CC[NH2+]CC1
InChI	1/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/p+1/fC31H40N7O2/h32,34,36H/q+1
InChI_3D	1S/C31H39N7O2/c1-5-7-22-14-21(4)36-30(39)25(22)18-34-31(40)27-16-24(15-26-29(20(3)6-2)35-19-38(26)27)23-8-9-28(33-17-23)37-12-10-32-11-13-37/h8-9,14-17,19-20,32H,5-7,10-13,18H2,1-4H3,(H,34,40)(H,36,39)/p+1/t20-/m1/s1
AuxInfo	1/1/N:24,25,26,23,29,30,27,1,2,19,20,21,22,11,9,10,3,28,4,31,16,13,5,12,14,6,15,8,7,17,18,36,32,38,33,35,37,34,39,40/E:(10,11)(12,13)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s6;;;s5d9s10;s11;d13;d10;d11;s14;s15;;;s19;s20;s16;;;;s13;s14;s24s27;s25;s7s26s30;s3d8;d4s7;s4s6s15;s16s17;s19s20;s8s21s22;s18s28;d17;d18;s1;s2;s3;s4;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s38;s36;/rC:-1.5144,-2.883,0;-2.3775,-3.3879,0;-2.3863,-1.3828,0;2.6938,.311,0;-1.5143,-1.8829,0;1.736,-1.0071,0;2.6938,-1.3184,0;-3.2495,-2.8878,0;.868,-1.5037,0;;-4.1146,1.3854,0;0,-1.0058,0;-3.2464,1.8817,0;-2.3796,1.3829,0;.868,.5079,0;-4.1161,.3802,0;-2.3811,.3777,0;.868,2.2579,0;-4.9715,-4.9004,0;-5.8476,-3.4031,0;-4.104,-4.3928,0;-4.9801,-2.8955,0;-4.9843,-.116,0;-3.242,4.8817,0;4.9049,-1.6515,0;2.0517,-2.5784,0;-3.2449,2.8817,0;-.864,2.2579,0;-3.2435,3.8817,0;3.9538,-1.9605,0;3.0028,-2.2695,0;-3.2583,-1.8827,0;3.2858,-.5036,0;1.736,0,0;-3.2493,-.1287,0;-5.8476,-4.408,0;-4.1126,-3.3928,0;.002,2.7579,0;-1.5143,-.121,0;1.734,2.7579,0;-1.0806,-3.1317,0;-2.3754,-3.8879,0;-2.3862,-.8828,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;-4.5469,1.6367,0;-4.6472,-5.2809,0;-5.2892,-5.2865,0;-6.3399,-3.4909,0;-6.0205,-2.9339,0;-3.6123,-4.3022,0;-3.9299,-4.8615,0;-5.3034,-2.514,0;-4.6603,-2.5112,0;-5.2324,.3181,0;-4.7362,-.5501,0;-5.4184,-.3641,0;-2.742,4.8809,0;-3.742,4.8824,0;-3.2413,5.3817,0;5.0594,-2.1271,0;4.7504,-1.176,0;5.3804,-1.497,0;1.8972,-2.1029,0;2.2062,-3.054,0;1.5762,-2.7329,0;-2.7449,2.8809,0;-3.7449,2.8824,0;-.614,1.8249,0;-1.114,2.6909,0;-3.7435,3.8824,0;-2.7435,3.8809,0;3.7994,-1.485,0;4.1083,-2.436,0;3.1573,-2.745,0;-3.25,-.6287,0;-6.015,-4.8792,0;.002,3.2579,0;-6.3404,-4.3231,0;
Duplicates	CHEMBL5190244_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190244_p7.sdf