CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111831 (12922)

Formula C₃₉H₃₅N₃O₅

MW 625.72

InChIKey SPPBWCAUJMFXEP-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 6

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 8.43

logP 8.1142

PSA 103.13

MR 183.722

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.14746

PM7_Total_Energy_ev -7293.97197

PM7_Electronic_Energy_ev -69514.93663

PM7_Dipole_Debye 2.12375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 660.62

PM7_COSMO_Volue_cubic_ang 752.88

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 3.219444172253739

OPENEYE_Name (2~{E})-2-[4,4-bis[4-(2-quinolylmethoxy)phenyl]pentoxyimino]acetic acid

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)CCCON=CC(=O)O

Canonical_SMILES OC(=O)/C=N/OCCCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C

InChI 1/C39H35N3O5/c1-39(23-6-24-47-40-25-38(43)44,30-13-19-34(20-14-30)45-26-32-17-11-28-7-2-4-9-36(28)41-32)31-15-21-35(22-16-31)46-27-33-18-12-29-8-3-5-10-37(29)42-33/h2-5,7-22,25H,6,23-24,26-27H2,1H3,(H,43,44)/f/h43H

InChI_3D 1S/C39H35N3O5/c1-39(23-6-24-47-40-25-38(43)44,30-13-19-34(20-14-30)45-26-32-17-11-28-7-2-4-9-36(28)41-32)31-15-21-35(22-16-31)46-27-33-18-12-29-8-3-5-10-37(29)42-33/h2-5,7-22,25H,6,23-24,26-27H2,1H3,(H,43,44)/b40-25+

AuxInfo 1/1/N:33,1,2,3,4,36,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,37,38,31,34,35,21,22,23,24,29,30,27,28,25,26,32,39,42,40,41,43,44,45,46,47/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(41,42)(43,44)(45,46)/F:33,1,2,3,4,36,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,37,38,31,34,35,21,22,23,24,29,30,27,28,25,26,32,39,42,40,41,44,43,45,46,47/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(41,42)(45,46)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s31;;s29;s30;;s36;s36;s23s24s33s37;s25d29;s26d30;w31;d32;s32;s27s34;s28s35;s38s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;/rC:;18.6641,-.82,0;0,1.0089,0;18.6641,-1.8289,0;.8707,-.4993,0;17.7934,-.3207,0;2.6039,-.5053,0;16.0602,-.3147,0;6.9539,-.0248,0;7.8294,1.4731,0;11.7102,-.7952,0;10.8347,-2.2931,0;.8707,1.5185,0;17.7934,-2.3385,0;6.0861,.4824,0;6.9616,1.9803,0;12.578,-1.3024,0;11.7025,-2.8003,0;3.4805,-.0073,0;15.1836,-.8127,0;1.7371,0,0;16.927,-.82,0;7.8212,.4731,0;10.8429,-1.2931,0;1.7414,1.0089,0;16.9227,-1.8289,0;6.0855,1.4875,0;12.5786,-2.3075,0;3.4848,1.0014,0;15.1793,-1.8214,0;5.809,-4.7214,0;4.809,-4.7161,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;7.8182,-3,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;6.3136,-3.8581,0;4.3136,-3.8474,0;4.3044,-5.5794,0;5.2222,1.9921,0;13.4419,-2.8122,0;7.3136,-3.8634,0;-.4326,-.2506,0;19.0967,-.5694,0;-.4338,1.2576,0;19.0978,-2.0776,0;.8712,-.9993,0;17.7928,.1793,0;2.6011,-1.0053,0;16.063,.1853,0;6.952,-.5248,0;8.2641,1.7201,0;11.7121,-.2952,0;10.4,-2.5401,0;.8707,2.0185,0;17.7934,-2.8385,0;5.6525,.2334,0;6.9657,2.4803,0;13.0116,-1.0534,0;11.6983,-3.3003,0;3.9121,-.2597,0;14.752,-.5603,0;6.0567,-5.1557,0;9.405,.7056,0;10.2683,.201,0;10.089,.885,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;8.7545,-2.389,0;7.8911,-1.8844,0;8.3957,-1.021,0;9.2591,-1.5257,0;8.2499,-3.2524,0;7.3865,-2.7477,0;3.8044,-5.5767,0;

Duplicates CHEMBL111831

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.sdf

Formula	C₃₉H₃₅N₃O₅
MW	625.72
InChIKey	SPPBWCAUJMFXEP-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	6
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	8.43
logP	8.1142
PSA	103.13
MR	183.722
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.14746
PM7_Total_Energy_ev	-7293.97197
PM7_Electronic_Energy_ev	-69514.93663
PM7_Dipole_Debye	2.12375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	660.62
PM7_COSMO_Volue_cubic_ang	752.88
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	3.219444172253739
OPENEYE_Name	(2~{E})-2-[4,4-bis[4-(2-quinolylmethoxy)phenyl]pentoxyimino]acetic acid
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)C(c4ccc(cc4)OCc5ccc6ccccc6n5)(C)CCCON=CC(=O)O
Canonical_SMILES	OC(=O)/C=N/OCCCC(c1ccc(cc1)OCc1ccc2c(n1)cccc2)(c1ccc(cc1)OCc1ccc2c(n1)cccc2)C
InChI	1/C39H35N3O5/c1-39(23-6-24-47-40-25-38(43)44,30-13-19-34(20-14-30)45-26-32-17-11-28-7-2-4-9-36(28)41-32)31-15-21-35(22-16-31)46-27-33-18-12-29-8-3-5-10-37(29)42-33/h2-5,7-22,25H,6,23-24,26-27H2,1H3,(H,43,44)/f/h43H
InChI_3D	1S/C39H35N3O5/c1-39(23-6-24-47-40-25-38(43)44,30-13-19-34(20-14-30)45-26-32-17-11-28-7-2-4-9-36(28)41-32)31-15-21-35(22-16-31)46-27-33-18-12-29-8-3-5-10-37(29)42-33/h2-5,7-22,25H,6,23-24,26-27H2,1H3,(H,43,44)/b40-25+
AuxInfo	1/1/N:33,1,2,3,4,36,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,37,38,31,34,35,21,22,23,24,29,30,27,28,25,26,32,39,42,40,41,43,44,45,46,47/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(41,42)(43,44)(45,46)/F:33,1,2,3,4,36,5,6,13,14,7,8,9,10,11,12,19,20,15,16,17,18,37,38,31,34,35,21,22,23,24,29,30,27,28,25,26,32,39,42,40,41,44,43,45,46,47/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20,21,22)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(41,42)(45,46)/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;;;;s3;s4;d9;s10;d11;s12;d7;d8;d5s7;d6s8;s9d10;s11d12;d13s21;d14s22;s15d16;s17d18;s19;s20;;s31;;s29;s30;;s36;s36;s23s24s33s37;s25d29;s26d30;w31;d32;s32;s27s34;s28s35;s38s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s31;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s44;/rC:;18.6641,-.82,0;0,1.0089,0;18.6641,-1.8289,0;.8707,-.4993,0;17.7934,-.3207,0;2.6039,-.5053,0;16.0602,-.3147,0;6.9539,-.0248,0;7.8294,1.4731,0;11.7102,-.7952,0;10.8347,-2.2931,0;.8707,1.5185,0;17.7934,-2.3385,0;6.0861,.4824,0;6.9616,1.9803,0;12.578,-1.3024,0;11.7025,-2.8003,0;3.4805,-.0073,0;15.1836,-.8127,0;1.7371,0,0;16.927,-.82,0;7.8212,.4731,0;10.8429,-1.2931,0;1.7414,1.0089,0;16.9227,-1.8289,0;6.0855,1.4875,0;12.5786,-2.3075,0;3.4848,1.0014,0;15.1793,-1.8214,0;5.809,-4.7214,0;4.809,-4.7161,0;9.8366,.4533,0;4.3535,1.4968,0;14.3106,-2.3168,0;8.3228,-2.1367,0;8.8274,-1.2734,0;7.8182,-3,0;9.332,-.41,0;2.6125,1.5125,0;16.0516,-2.3325,0;6.3136,-3.8581,0;4.3136,-3.8474,0;4.3044,-5.5794,0;5.2222,1.9921,0;13.4419,-2.8122,0;7.3136,-3.8634,0;-.4326,-.2506,0;19.0967,-.5694,0;-.4338,1.2576,0;19.0978,-2.0776,0;.8712,-.9993,0;17.7928,.1793,0;2.6011,-1.0053,0;16.063,.1853,0;6.952,-.5248,0;8.2641,1.7201,0;11.7121,-.2952,0;10.4,-2.5401,0;.8707,2.0185,0;17.7934,-2.8385,0;5.6525,.2334,0;6.9657,2.4803,0;13.0116,-1.0534,0;11.6983,-3.3003,0;3.9121,-.2597,0;14.752,-.5603,0;6.0567,-5.1557,0;9.405,.7056,0;10.2683,.201,0;10.089,.885,0;4.1058,1.9311,0;4.6012,1.0624,0;14.5583,-2.7511,0;14.0629,-1.8824,0;8.7545,-2.389,0;7.8911,-1.8844,0;8.3957,-1.021,0;9.2591,-1.5257,0;8.2499,-3.2524,0;7.3865,-2.7477,0;3.8044,-5.5767,0;
Duplicates	CHEMBL111831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111831.sdf