CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187075_p7 (2528959)

Formula C₃₂H₃₁N₄O₃

MW 519.62

InChIKey SYCQSQPJDMWQFG-IKPVGWMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.05

logP 5.7684

PSA 62.21

MR 160.23

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.32136

PM7_Total_Energy_ev -5971.43206

PM7_Electronic_Energy_ev -58116.90636

PM7_Dipole_Debye 10.45336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.287

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 518.47

PM7_COSMO_Volue_cubic_ang 635.06

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 11.287

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -7.646

PM7_Electronigativity_ev 7.646

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 8.028195001373248

OPENEYE_Name [4-[2-(2-benzyloxy-4-methoxy-phenyl)imidazo[1,2-a]pyridin-1-ium-7-yl]piperazin-1-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4[nH+]c(cn4cc3)c5ccc(cc5OCc6ccccc6)OC

Canonical_SMILES COc1ccc(c(c1)OCc1ccccc1)c1[nH]c2n(c1)ccc(c2)N1CCN(CC1)C(=O)c1ccccc1

InChI 1/C32H30N4O3/c1-38-27-12-13-28(30(21-27)39-23-24-8-4-2-5-9-24)29-22-36-15-14-26(20-31(36)33-29)34-16-18-35(19-17-34)32(37)25-10-6-3-7-11-25/h2-15,20-22H,16-19,23H2,1H3/p+1/fC32H31N4O3/h33H/q+1

InChI_3D 1S/C32H31N4O3/c1-38-27-12-13-28(30(21-27)39-23-24-8-4-2-5-9-24)29-22-36-15-14-26(20-31(36)33-29)34-16-18-35(19-17-34)32(37)25-10-6-3-7-11-25/h2-15,20-22,33H,16-19,23H2,1H3

AuxInfo 1/1/N:31,2,1,5,6,3,4,10,11,8,9,12,7,23,24,27,28,29,30,22,13,14,32,17,16,25,18,15,20,19,21,26,33,35,36,34,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7;d8s9;d10s11;s12d13;s13d15;d14s15;;s21;;d23;d22s23;s16;;;s27;s28;;s17;s20d21;s14s21s24;s25s27s28;s26s29s30;d26;s18s31;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;/rC:-6.7294,-1.1401,0;6.3035,4.7032,0;-5.8655,-.6364,0;-6.7309,-2.1402,0;5.3035,4.709,0;6.8035,3.8372,0;4.7859,-1.3755,0;-4.9942,-1.1378,0;-5.8596,-2.6415,0;4.7984,3.8399,0;6.2984,2.9681,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;-4.9869,-2.1429,0;5.2933,2.9651,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.7947,.3471,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-7.1627,-.8907,0;6.5547,5.1355,0;-5.8669,-.1364,0;-7.1639,-2.3901,0;5.0554,5.1431,0;7.3035,3.8364,0;4.5353,-1.8082,0;-4.5623,-.8859,0;-5.8604,-3.1415,0;4.2984,3.8429,0;6.5484,2.5351,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.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;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;

Duplicates CHEMBL5187075_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.sdf

Formula	C₃₂H₃₁N₄O₃
MW	519.62
InChIKey	SYCQSQPJDMWQFG-IKPVGWMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.05
logP	5.7684
PSA	62.21
MR	160.23
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.32136
PM7_Total_Energy_ev	-5971.43206
PM7_Electronic_Energy_ev	-58116.90636
PM7_Dipole_Debye	10.45336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.287
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	518.47
PM7_COSMO_Volue_cubic_ang	635.06
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	11.287
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-7.646
PM7_Electronigativity_ev	7.646
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	8.028195001373248
OPENEYE_Name	[4-[2-(2-benzyloxy-4-methoxy-phenyl)imidazo[1,2-a]pyridin-1-ium-7-yl]piperazin-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4[nH+]c(cn4cc3)c5ccc(cc5OCc6ccccc6)OC
Canonical_SMILES	COc1ccc(c(c1)OCc1ccccc1)c1[nH]c2n(c1)ccc(c2)N1CCN(CC1)C(=O)c1ccccc1
InChI	1/C32H30N4O3/c1-38-27-12-13-28(30(21-27)39-23-24-8-4-2-5-9-24)29-22-36-15-14-26(20-31(36)33-29)34-16-18-35(19-17-34)32(37)25-10-6-3-7-11-25/h2-15,20-22H,16-19,23H2,1H3/p+1/fC32H31N4O3/h33H/q+1
InChI_3D	1S/C32H31N4O3/c1-38-27-12-13-28(30(21-27)39-23-24-8-4-2-5-9-24)29-22-36-15-14-26(20-31(36)33-29)34-16-18-35(19-17-34)32(37)25-10-6-3-7-11-25/h2-15,20-22,33H,16-19,23H2,1H3
AuxInfo	1/1/N:31,2,1,5,6,3,4,10,11,8,9,12,7,23,24,27,28,29,30,22,13,14,32,17,16,25,18,15,20,19,21,26,33,35,36,34,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;;s7;d8s9;d10s11;s12d13;s13d15;d14s15;;s21;;d23;d22s23;s16;;;s27;s28;;s17;s20d21;s14s21s24;s25s27s28;s26s29s30;d26;s18s31;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s33;/rC:-6.7294,-1.1401,0;6.3035,4.7032,0;-5.8655,-.6364,0;-6.7309,-2.1402,0;5.3035,4.709,0;6.8035,3.8372,0;4.7859,-1.3755,0;-4.9942,-1.1378,0;-5.8596,-2.6415,0;4.7984,3.8399,0;6.2984,2.9681,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;-4.9869,-2.1429,0;5.2933,2.9651,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;7.7947,.3471,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-7.1627,-.8907,0;6.5547,5.1355,0;-5.8669,-.1364,0;-7.1639,-2.3901,0;5.0554,5.1431,0;7.3035,3.8364,0;4.5353,-1.8082,0;-4.5623,-.8859,0;-5.8604,-3.1415,0;4.2984,3.8429,0;6.5484,2.5351,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.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;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5187075_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187075_p7.sdf