CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185989_p7 (2527809)

Formula C₃₀H₄₀N₅O₃

MW 518.68

InChIKey OEASEXLHFVEZPV-MPPPVGHUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.39

logP 4.6081

PSA 63.75

MR 161.847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.93576

PM7_Total_Energy_ev -6034.21647

PM7_Electronic_Energy_ev -60572.725

PM7_Dipole_Debye 19.43072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.66

PM7_LUMO_Energy_ev -3.352

PM7_COSMO_Area_square_ang 533.97

PM7_COSMO_Volue_cubic_ang 640.61

PM7_Electron_Affinity_ev 3.352

PM7_Ionization_Energy_ev 10.66

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -7.006

PM7_Electronigativity_ev 7.006

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 6.716480021893815

OPENEYE_Name cyclopentyl-[4-[2-(2,4-dimethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone

SMILES c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C(=O)C5CCCC5)C[NH+]6CCCC6)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1nc2n(c1C[NH+]1CCCC1)ccc(c2)N1CCN(CC1)C(=O)C1CCCC1

InChI 1/C30H39N5O3/c1-37-24-9-10-25(27(20-24)38-2)29-26(21-32-12-5-6-13-32)35-14-11-23(19-28(35)31-29)33-15-17-34(18-16-33)30(36)22-7-3-4-8-22/h9-11,14,19-20,22H,3-8,12-13,15-18,21H2,1-2H3/p+1/fC30H40N5O3/h32H/q+1

InChI_3D 1S/C30H39N5O3/c1-37-24-9-10-25(27(20-24)38-2)29-26(21-32-12-5-6-13-32)35-14-11-23(19-28(35)31-29)33-15-17-34(18-16-33)30(36)22-7-3-4-8-22/h9-11,14,19-20,22H,3-8,12-13,15-18,21H2,1-2H3/p+1

AuxInfo 1/1/N:28,29,15,16,17,18,19,20,2,1,11,21,22,12,23,24,25,26,10,3,30,27,13,5,4,8,6,9,7,14,31,35,33,34,32,36,37,38/E:(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;;s15;;s17;s15;s16;s17;s18;;;s23;s24;s14s19s20;;;s8;s7d9;s8s9s12;s13s23s24;s14s25s26;s21s22s30;d14;s5s28;s6s29;s1;s2;s3;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-6.3865,-2.954,0;-6.5977,-1.9748,0;2.4562,4.1296,0;3.3702,4.5389,0;-5.3905,-3.0579,0;-5.7284,-1.4716,0;2.5654,3.1357,0;4.0438,3.7976,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.9869,-2.1429,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;3.5437,2.9264,0;-3.4687,-4.0158,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-6.8836,-3.0074,0;-6.3857,-3.454,0;-6.8019,-1.5184,0;-7.0729,-2.1305,0;2.3002,4.6047,0;1.9675,4.0237,0;3.7736,4.8343,0;3.119,4.9712,0;-5.4936,-3.5471,0;-4.9146,-3.2112,0;-5.3564,-1.1376,0;-6.0223,-1.0671,0;2.0654,3.1343,0;2.5135,2.6384,0;4.4492,3.505,0;4.3769,4.1705,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-4.6927,-1.7386,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;3.4784,1.1075,0;2.5273,1.4166,0;4.0007,2.7236,0;

Duplicates CHEMBL5185989_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.sdf

Formula	C₃₀H₄₀N₅O₃
MW	518.68
InChIKey	OEASEXLHFVEZPV-MPPPVGHUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.39
logP	4.6081
PSA	63.75
MR	161.847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.93576
PM7_Total_Energy_ev	-6034.21647
PM7_Electronic_Energy_ev	-60572.725
PM7_Dipole_Debye	19.43072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.66
PM7_LUMO_Energy_ev	-3.352
PM7_COSMO_Area_square_ang	533.97
PM7_COSMO_Volue_cubic_ang	640.61
PM7_Electron_Affinity_ev	3.352
PM7_Ionization_Energy_ev	10.66
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-7.006
PM7_Electronigativity_ev	7.006
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	6.716480021893815
OPENEYE_Name	cyclopentyl-[4-[2-(2,4-dimethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)imidazo[1,2-a]pyridin-7-yl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C(=O)C5CCCC5)C[NH+]6CCCC6)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1nc2n(c1C[NH+]1CCCC1)ccc(c2)N1CCN(CC1)C(=O)C1CCCC1
InChI	1/C30H39N5O3/c1-37-24-9-10-25(27(20-24)38-2)29-26(21-32-12-5-6-13-32)35-14-11-23(19-28(35)31-29)33-15-17-34(18-16-33)30(36)22-7-3-4-8-22/h9-11,14,19-20,22H,3-8,12-13,15-18,21H2,1-2H3/p+1/fC30H40N5O3/h32H/q+1
InChI_3D	1S/C30H39N5O3/c1-37-24-9-10-25(27(20-24)38-2)29-26(21-32-12-5-6-13-32)35-14-11-23(19-28(35)31-29)33-15-17-34(18-16-33)30(36)22-7-3-4-8-22/h9-11,14,19-20,22H,3-8,12-13,15-18,21H2,1-2H3/p+1
AuxInfo	1/1/N:28,29,15,16,17,18,19,20,2,1,11,21,22,12,23,24,25,26,10,3,30,27,13,5,4,8,6,9,7,14,31,35,33,34,32,36,37,38/E:(3,4)(5,6)(7,8)(12,13)(15,16)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;;s15;;s17;s15;s16;s17;s18;;;s23;s24;s14s19s20;;;s8;s7d9;s8s9s12;s13s23s24;s14s25s26;s21s22s30;d14;s5s28;s6s29;s1;s2;s3;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s35;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-6.3865,-2.954,0;-6.5977,-1.9748,0;2.4562,4.1296,0;3.3702,4.5389,0;-5.3905,-3.0579,0;-5.7284,-1.4716,0;2.5654,3.1357,0;4.0438,3.7976,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-4.9869,-2.1429,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;3.5437,2.9264,0;-3.4687,-4.0158,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-6.8836,-3.0074,0;-6.3857,-3.454,0;-6.8019,-1.5184,0;-7.0729,-2.1305,0;2.3002,4.6047,0;1.9675,4.0237,0;3.7736,4.8343,0;3.119,4.9712,0;-5.4936,-3.5471,0;-4.9146,-3.2112,0;-5.3564,-1.1376,0;-6.0223,-1.0671,0;2.0654,3.1343,0;2.5135,2.6384,0;4.4492,3.505,0;4.3769,4.1705,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-4.6927,-1.7386,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;3.4784,1.1075,0;2.5273,1.4166,0;4.0007,2.7236,0;
Duplicates	CHEMBL5185989_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185989_p7.sdf