CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112113 (13251)

Formula C₄₀H₃₅N₃O₅

MW 637.73

InChIKey FQCYGUQVZKDJPN-UWJYMYAYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 89

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.93

logP 8.2583

PSA 103.13

MR 186.415

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.55653

PM7_Total_Energy_ev -7417.1245

PM7_Electronic_Energy_ev -72473.73631

PM7_Dipole_Debye 5.05394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.144

PM7_COSMO_Area_square_ang 654.22

PM7_COSMO_Volue_cubic_ang 754.26

PM7_Electron_Affinity_ev 1.144

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 3.2537929491307147

OPENEYE_Name 2-[[4,4-bis[4-(2-quinolylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C4(CCC(=NOCC(=O)O)CC4)c5ccc(cc5)OCc6ccc7ccccc7n6

Canonical_SMILES OC(=O)CON=C1CCC(CC1)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2

InChI 1/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)/f/h44H

InChI_3D 1S/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,33,34,35,36,38,39,40,21,22,23,24,31,29,30,27,28,25,26,32,37,41,42,43,44,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)(37,38)(41,42)(44,45)(46,47)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,33,34,35,36,38,39,40,21,22,23,24,31,29,30,27,28,25,26,32,37,41,42,43,45,44,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)(37,38)(41,42)(46,47)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;s31;s31;s33;s34;s23s24s35s36;s29;s30;s32;s25d29;s26d30;d31;d32;s32;s27s38;s28s39;s40s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s34;s34;s35;s35;s36;s36;s38;s38;s39;s39;s40;s40;s45;/rC:;8.1518,8.8562,0;0,1.0089,0;9.146,9.0274,0;.8707,-.4993,0;7.8075,7.9133,0;2.6039,-.5053,0;8.0959,6.2043,0;6.9539,-.0248,0;7.8294,1.4731,0;9.3079,1.999,0;10.9327,1.3905,0;.8707,1.5185,0;9.796,8.2559,0;6.0861,.4824,0;6.9616,1.9803,0;9.6604,2.9403,0;11.2852,2.3318,0;3.4805,-.0073,0;8.7355,5.4249,0;1.7371,0,0;8.4467,7.1443,0;7.8212,.4731,0;9.9458,1.2288,0;1.7414,1.0089,0;9.4417,7.3113,0;6.0855,1.4875,0;10.6509,3.1115,0;3.4848,1.0014,0;9.7302,5.592,0;10.0058,-2.3041,0;11.9948,-5.3115,0;9.0218,-2.1262,0;10.6564,-1.5447,0;8.6849,-1.1791,0;10.3195,-.5976,0;9.332,-.41,0;4.3535,1.4968,0;10.3659,4.82,0;11.6596,-4.3693,0;2.6125,1.5125,0;10.0858,6.5384,0;10.341,-3.2463,0;11.3464,-6.0728,0;12.9783,-5.4923,0;5.2222,1.9921,0;11.0016,4.048,0;11.3245,-3.4271,0;-.4326,-.2506,0;7.8313,9.24,0;-.4338,1.2576,0;9.3175,9.4971,0;.8712,-.9993,0;7.3149,7.8279,0;2.6011,-1.0053,0;7.6027,6.1221,0;6.952,-.5248,0;8.2641,1.7201,0;8.8148,1.916,0;11.2499,1.004,0;.8707,2.0185,0;10.2888,8.3408,0;5.6525,.2334,0;6.9657,2.4803,0;9.3414,3.3254,0;11.7786,2.4126,0;3.9121,-.2597,0;8.56,4.9568,0;9.0191,-2.6261,0;8.5288,-2.2099,0;11.0915,-1.2983,0;10.9743,-1.9306,0;8.2505,-1.4268,0;8.3648,-.795,0;10.3251,-.0976,0;10.8127,-.5153,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7519,5.1378,0;9.9799,4.5022,0;11.1886,-4.5369,0;12.1307,-4.2017,0;13.1459,-5.9634,0;

Duplicates CHEMBL112113

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.sdf

Formula	C₄₀H₃₅N₃O₅
MW	637.73
InChIKey	FQCYGUQVZKDJPN-UWJYMYAYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	89
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.93
logP	8.2583
PSA	103.13
MR	186.415
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.55653
PM7_Total_Energy_ev	-7417.1245
PM7_Electronic_Energy_ev	-72473.73631
PM7_Dipole_Debye	5.05394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.144
PM7_COSMO_Area_square_ang	654.22
PM7_COSMO_Volue_cubic_ang	754.26
PM7_Electron_Affinity_ev	1.144
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	3.2537929491307147
OPENEYE_Name	2-[[4,4-bis[4-(2-quinolylmethoxy)phenyl]cyclohexylidene]amino]oxyacetic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C4(CCC(=NOCC(=O)O)CC4)c5ccc(cc5)OCc6ccc7ccccc7n6
Canonical_SMILES	OC(=O)CON=C1CCC(CC1)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)c1ccc(cc1)OCc1ccc2c(n1)cccc2
InChI	1/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)/f/h44H
InChI_3D	1S/C40H35N3O5/c44-39(45)27-48-43-32-21-23-40(24-22-32,30-11-17-35(18-12-30)46-25-33-15-9-28-5-1-3-7-37(28)41-33)31-13-19-36(20-14-31)47-26-34-16-10-29-6-2-4-8-38(29)42-34/h1-20H,21-27H2,(H,44,45)
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,33,34,35,36,38,39,40,21,22,23,24,31,29,30,27,28,25,26,32,37,41,42,43,44,45,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)(37,38)(41,42)(44,45)(46,47)/F:1,2,3,4,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,33,34,35,36,38,39,40,21,22,23,24,31,29,30,27,28,25,26,32,37,41,42,43,45,44,46,47,48/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(33,34)(35,36)(37,38)(41,42)(46,47)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;;s31;s31;s33;s34;s23s24s35s36;s29;s30;s32;s25d29;s26d30;d31;d32;s32;s27s38;s28s39;s40s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s34;s34;s35;s35;s36;s36;s38;s38;s39;s39;s40;s40;s45;/rC:;8.1518,8.8562,0;0,1.0089,0;9.146,9.0274,0;.8707,-.4993,0;7.8075,7.9133,0;2.6039,-.5053,0;8.0959,6.2043,0;6.9539,-.0248,0;7.8294,1.4731,0;9.3079,1.999,0;10.9327,1.3905,0;.8707,1.5185,0;9.796,8.2559,0;6.0861,.4824,0;6.9616,1.9803,0;9.6604,2.9403,0;11.2852,2.3318,0;3.4805,-.0073,0;8.7355,5.4249,0;1.7371,0,0;8.4467,7.1443,0;7.8212,.4731,0;9.9458,1.2288,0;1.7414,1.0089,0;9.4417,7.3113,0;6.0855,1.4875,0;10.6509,3.1115,0;3.4848,1.0014,0;9.7302,5.592,0;10.0058,-2.3041,0;11.9948,-5.3115,0;9.0218,-2.1262,0;10.6564,-1.5447,0;8.6849,-1.1791,0;10.3195,-.5976,0;9.332,-.41,0;4.3535,1.4968,0;10.3659,4.82,0;11.6596,-4.3693,0;2.6125,1.5125,0;10.0858,6.5384,0;10.341,-3.2463,0;11.3464,-6.0728,0;12.9783,-5.4923,0;5.2222,1.9921,0;11.0016,4.048,0;11.3245,-3.4271,0;-.4326,-.2506,0;7.8313,9.24,0;-.4338,1.2576,0;9.3175,9.4971,0;.8712,-.9993,0;7.3149,7.8279,0;2.6011,-1.0053,0;7.6027,6.1221,0;6.952,-.5248,0;8.2641,1.7201,0;8.8148,1.916,0;11.2499,1.004,0;.8707,2.0185,0;10.2888,8.3408,0;5.6525,.2334,0;6.9657,2.4803,0;9.3414,3.3254,0;11.7786,2.4126,0;3.9121,-.2597,0;8.56,4.9568,0;9.0191,-2.6261,0;8.5288,-2.2099,0;11.0915,-1.2983,0;10.9743,-1.9306,0;8.2505,-1.4268,0;8.3648,-.795,0;10.3251,-.0976,0;10.8127,-.5153,0;4.1058,1.9311,0;4.6012,1.0624,0;10.7519,5.1378,0;9.9799,4.5022,0;11.1886,-4.5369,0;12.1307,-4.2017,0;13.1459,-5.9634,0;
Duplicates	CHEMBL112113
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112113.sdf