CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196525_p7 (2539324)

Formula C₃₄H₂₈N₂O₆

MW 560.61

InChIKey ZDIFQCGJUWJQNA-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 6.78038

PSA 114.2

MR 163.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.27139

PM7_Total_Energy_ev -6695.12089

PM7_Electronic_Energy_ev -66481.31973

PM7_Dipole_Debye 11.51743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 540.88

PM7_COSMO_Volue_cubic_ang 659.78

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 3.3433341650033266

OPENEYE_Name (1~{S},2~{S})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]piperidin-1-ium-2-carboxylate

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CCCCC6C(=O)[O-]

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1CCCC[C@H]1C(=O)O

InChI 1/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/f/h36H

InChI_3D 1S/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/p+1/t29-/m0/s1

AuxInfo 1/1/N:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,38,40,42,41,39/E:(38,39)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s29;s27s30;s20;s19;t1;s31s32s33;d26;d27;s21s26;s27;s23s25;s22s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s36;/rC:-.6888,9.5925,0;-6.7117,-1.8494,0;-7.365,-1.076,0;-3.3027,10.0172,0;-2.317,10.1856,0;-5.7129,-1.6719,0;-7.0195,-.1252,0;-4.3772,-.5461,0;-4.0371,.4033,0;-3.6488,9.0735,0;-1.4271,5.0578,0;-2.0714,5.8226,0;-2.0199,8.4761,0;-3.4016,4.7085,0;-1.6738,9.4198,0;-5.3753,-.7205,0;-6.0285,.0529,0;-4.6875,1.1777,0;-3.0092,8.2981,0;-1.7718,4.1135,0;-5.6779,1.0027,0;-3.0569,5.6528,0;-2.7608,3.9341,0;-4.99,2.889,0;-4.3459,2.1176,0;-5.9803,2.7138,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-3.3535,7.3593,0;.2961,9.7652,0;0,2.0104,0;-6.6227,3.4802,0;2.9305,.2551,0;-6.3266,1.7674,0;3.2346,1.9602,0;-3.361,2.2903,0;-3.6978,6.4204,0;-6.8817,-2.3196,0;-7.8573,-1.1637,0;-3.6226,10.4015,0;-2.1448,10.655,0;-5.3897,-2.0534,0;-7.3416,.2572,0;-4.0551,-.9286,0;-3.5449,.4915,0;-4.1417,8.9893,0;-.9347,5.1448,0;-1.8999,6.2923,0;-1.6983,8.0932,0;-3.8943,4.6237,0;-4.8185,3.3587,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.8229,7.5314,0;-2.884,7.1871,0;.3221,2.3928,0;

Duplicates CHEMBL5196525_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.sdf

Formula	C₃₄H₂₈N₂O₆
MW	560.61
InChIKey	ZDIFQCGJUWJQNA-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	6.78038
PSA	114.2
MR	163.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.27139
PM7_Total_Energy_ev	-6695.12089
PM7_Electronic_Energy_ev	-66481.31973
PM7_Dipole_Debye	11.51743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	540.88
PM7_COSMO_Volue_cubic_ang	659.78
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	3.3433341650033266
OPENEYE_Name	(1~{S},2~{S})-1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]piperidin-1-ium-2-carboxylate
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CCCCC6C(=O)[O-]
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1CCCC[C@H]1C(=O)O
InChI	1/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/f/h36H
InChI_3D	1S/C34H28N2O6/c35-19-22-6-5-7-23(16-22)21-40-26-13-11-25(20-36-15-4-3-10-29(36)34(38)39)30(17-26)41-31-18-32(37)42-33-27-9-2-1-8-24(27)12-14-28(31)33/h1-2,5-9,11-14,16-18,29H,3-4,10,15,20-21H2,(H,38,39)/p+1/t29-/m0/s1
AuxInfo	1/1/N:2,3,28,29,4,5,10,6,7,30,11,8,12,9,31,13,14,24,1,33,34,15,19,16,20,22,17,18,32,23,25,26,21,27,35,36,37,38,40,42,41,39/E:(38,39)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;s28;s28;s29;s27s30;s20;s19;t1;s31s32s33;d26;d27;s21s26;s27;s23s25;s22s34;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s34;s34;s36;/rC:-.6888,9.5925,0;-6.7117,-1.8494,0;-7.365,-1.076,0;-3.3027,10.0172,0;-2.317,10.1856,0;-5.7129,-1.6719,0;-7.0195,-.1252,0;-4.3772,-.5461,0;-4.0371,.4033,0;-3.6488,9.0735,0;-1.4271,5.0578,0;-2.0714,5.8226,0;-2.0199,8.4761,0;-3.4016,4.7085,0;-1.6738,9.4198,0;-5.3753,-.7205,0;-6.0285,.0529,0;-4.6875,1.1777,0;-3.0092,8.2981,0;-1.7718,4.1135,0;-5.6779,1.0027,0;-3.0569,5.6528,0;-2.7608,3.9341,0;-4.99,2.889,0;-4.3459,2.1176,0;-5.9803,2.7138,0;2.5903,1.1954,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-3.3535,7.3593,0;.2961,9.7652,0;0,2.0104,0;-6.6227,3.4802,0;2.9305,.2551,0;-6.3266,1.7674,0;3.2346,1.9602,0;-3.361,2.2903,0;-3.6978,6.4204,0;-6.8817,-2.3196,0;-7.8573,-1.1637,0;-3.6226,10.4015,0;-2.1448,10.655,0;-5.3897,-2.0534,0;-7.3416,.2572,0;-4.0551,-.9286,0;-3.5449,.4915,0;-4.1417,8.9893,0;-.9347,5.1448,0;-1.8999,6.2923,0;-1.6983,8.0932,0;-3.8943,4.6237,0;-4.8185,3.3587,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.8229,7.5314,0;-2.884,7.1871,0;.3221,2.3928,0;
Duplicates	CHEMBL5196525_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196525_p7.sdf