CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101433 (1511)

Formula C₄₁H₄₂N₆O₇

MW 730.82

InChIKey OIYTWMOLINQFIW-IVNUOERZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5

logP 6.5298

PSA 206.89

MR 205.416

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.48366

PM7_Total_Energy_ev -8786.7419

PM7_Electronic_Energy_ev -113711.1693

PM7_Dipole_Debye 8.77494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.362

PM7_COSMO_Area_square_ang 559.54

PM7_COSMO_Volue_cubic_ang 886

PM7_Electron_Affinity_ev 1.362

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.4745821931589536

OPENEYE_Name 8-hydroxy-~{N}-[4-(hydroxymethyl)-7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]heptyl]quinoline-7-carboxamide

SMILES c1cc2ccc(c(c2nc1)O)C(=O)NCCCC(CCCNC(=O)c3ccc4cccnc4c3O)(CCCNC(=O)c5ccc6cccnc6c5O)CO

Canonical_SMILES OCC(CCCNC(=O)c1ccc2c(c1O)nccc2)(CCCNC(=O)c1ccc2c(c1O)nccc2)CCCNC(=O)c1ccc2c(c1O)nccc2

InChI 1/C41H42N6O7/c48-25-41(16-4-22-45-38(52)29-13-10-26-7-1-19-42-32(26)35(29)49,17-5-23-46-39(53)30-14-11-27-8-2-20-43-33(27)36(30)50)18-6-24-47-40(54)31-15-12-28-9-3-21-44-34(28)37(31)51/h1-3,7-15,19-21,48-51H,4-6,16-18,22-25H2,(H,45,52)(H,46,53)(H,47,54)/f/h45-47H

InChI_3D 1S/C41H42N6O7/c48-25-41(16-4-22-45-38(52)29-13-10-26-7-1-19-42-32(26)35(29)49,17-5-23-46-39(53)30-14-11-27-8-2-20-43-33(27)36(30)50)18-6-24-47-40(54)31-15-12-28-9-3-21-44-34(28)37(31)51/h1-3,7-15,19-21,48-51H,4-6,16-18,22-25H2,(H,45,52)(H,46,53)(H,47,54)

AuxInfo 1/1/N:1,2,3,31,32,33,4,5,6,7,8,9,10,11,12,34,35,36,13,14,15,37,38,39,40,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,41,42,43,44,45,46,47,54,51,52,53,48,49,50/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)(26,27,28)(29,30,31)(32,33,34)(35,36,37)(38,39,40)(42,43,44)(45,46,47)(49,50,51)(52,53,54)/gE:(1,2,3)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;d8;d9;s1;s2;s3;s4s7;s5s8;s6s9;s10;s11;s12;d16;d17;d18;d19s22;d20s23;d21s24;s19;s20;s21;;;;s31;s32;s33;s31;s32;s33;;s34s35s36s40;d13s22;d14s23;d15s24;s28s37;s29s38;s30s39;d28;d29;d30;s25;s26;s27;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s46;s47;s51;s52;s53;s54;/rC:3.4805,-.0073,0;2.8837,-7.079,0;-12.7744,1.8995,0;2.6039,-.5053,0;2.8707,-6.0709,0;-11.8978,2.3975,0;.8707,-.4993,0;1.9901,-4.5781,0;-10.1646,2.3915,0;;1.1194,-4.0788,0;-9.2939,1.8922,0;3.4848,1.0014,0;2.0154,-7.5922,0;-12.7787,.8908,0;1.7371,0,0;1.9968,-5.578,0;-11.031,1.8922,0;0,1.0089,0;.2486,-4.5885,0;-9.2939,.8833,0;1.7414,1.0089,0;1.1282,-6.0914,0;-11.0353,.8833,0;.8707,1.5185,0;.2486,-5.5973,0;-10.1646,.3737,0;-.8675,1.5063,0;-.6189,-4.091,0;-8.4264,.3859,0;-3.097,.6337,0;-2.3568,-2.0962,0;-5.8268,-.1064,0;-3.5944,-.2338,0;-3.2243,-1.5987,0;-4.9593,-.6039,0;-2.5995,1.5012,0;-1.4893,-2.5936,0;-6.6944,.391,0;-4.5893,-1.9688,0;-4.0918,-1.1013,0;2.6125,1.5125,0;1.1336,-7.0976,0;-11.9064,.3797,0;-1.732,1.0038,0;-.6218,-3.091,0;-7.5619,.8884,0;-.8705,2.5063,0;-1.4834,-4.5936,0;-8.4234,-.6141,0;.8707,2.5185,0;-.6144,-6.1025,0;-10.1646,-.6263,0;-5.0867,-2.8363,0;3.9121,-.2597,0;3.3196,-7.324,0;-13.206,2.1519,0;2.6011,-1.0053,0;3.3009,-5.8159,0;-11.895,2.8975,0;.8712,-.9993,0;2.4219,-4.326,0;-10.1651,2.8915,0;-.4326,-.2506,0;1.1171,-3.5789,0;-8.8613,2.1428,0;3.9191,1.2491,0;2.021,-8.0922,0;-13.213,.6431,0;-3.5307,.8824,0;-2.6632,.385,0;-2.6056,-2.5299,0;-2.1081,-1.6624,0;-6.0756,-.5402,0;-5.5781,.3273,0;-3.1607,-.4825,0;-4.0282,.0149,0;-2.9756,-1.165,0;-3.4731,-2.0325,0;-4.7106,-.1701,0;-5.2081,-1.0376,0;-2.3508,1.935,0;-3.0333,1.7499,0;-1.7381,-3.0274,0;-1.2406,-2.1599,0;-6.9431,-.0428,0;-6.4456,.8247,0;-4.1555,-2.2175,0;-5.023,-1.7201,0;-1.7306,.5038,0;-.1896,-2.8398,0;-7.5633,1.3884,0;.4377,2.7685,0;-1.0489,-5.855,0;-9.7316,-.8763,0;-4.8354,-3.2686,0;

Duplicates CHEMBL101433

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.sdf

Formula	C₄₁H₄₂N₆O₇
MW	730.82
InChIKey	OIYTWMOLINQFIW-IVNUOERZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5
logP	6.5298
PSA	206.89
MR	205.416
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.48366
PM7_Total_Energy_ev	-8786.7419
PM7_Electronic_Energy_ev	-113711.1693
PM7_Dipole_Debye	8.77494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.362
PM7_COSMO_Area_square_ang	559.54
PM7_COSMO_Volue_cubic_ang	886
PM7_Electron_Affinity_ev	1.362
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.4745821931589536
OPENEYE_Name	8-hydroxy-~{N}-[4-(hydroxymethyl)-7-[(8-hydroxyquinoline-7-carbonyl)amino]-4-[3-[(8-hydroxyquinoline-7-carbonyl)amino]propyl]heptyl]quinoline-7-carboxamide
SMILES	c1cc2ccc(c(c2nc1)O)C(=O)NCCCC(CCCNC(=O)c3ccc4cccnc4c3O)(CCCNC(=O)c5ccc6cccnc6c5O)CO
Canonical_SMILES	OCC(CCCNC(=O)c1ccc2c(c1O)nccc2)(CCCNC(=O)c1ccc2c(c1O)nccc2)CCCNC(=O)c1ccc2c(c1O)nccc2
InChI	1/C41H42N6O7/c48-25-41(16-4-22-45-38(52)29-13-10-26-7-1-19-42-32(26)35(29)49,17-5-23-46-39(53)30-14-11-27-8-2-20-43-33(27)36(30)50)18-6-24-47-40(54)31-15-12-28-9-3-21-44-34(28)37(31)51/h1-3,7-15,19-21,48-51H,4-6,16-18,22-25H2,(H,45,52)(H,46,53)(H,47,54)/f/h45-47H
InChI_3D	1S/C41H42N6O7/c48-25-41(16-4-22-45-38(52)29-13-10-26-7-1-19-42-32(26)35(29)49,17-5-23-46-39(53)30-14-11-27-8-2-20-43-33(27)36(30)50)18-6-24-47-40(54)31-15-12-28-9-3-21-44-34(28)37(31)51/h1-3,7-15,19-21,48-51H,4-6,16-18,22-25H2,(H,45,52)(H,46,53)(H,47,54)
AuxInfo	1/1/N:1,2,3,31,32,33,4,5,6,7,8,9,10,11,12,34,35,36,13,14,15,37,38,39,40,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,41,42,43,44,45,46,47,54,51,52,53,48,49,50/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)(26,27,28)(29,30,31)(32,33,34)(35,36,37)(38,39,40)(42,43,44)(45,46,47)(49,50,51)(52,53,54)/gE:(1,2,3)/F:m/E:m/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;;;;d7;d8;d9;s1;s2;s3;s4s7;s5s8;s6s9;s10;s11;s12;d16;d17;d18;d19s22;d20s23;d21s24;s19;s20;s21;;;;s31;s32;s33;s31;s32;s33;;s34s35s36s40;d13s22;d14s23;d15s24;s28s37;s29s38;s30s39;d28;d29;d30;s25;s26;s27;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s45;s46;s47;s51;s52;s53;s54;/rC:3.4805,-.0073,0;2.8837,-7.079,0;-12.7744,1.8995,0;2.6039,-.5053,0;2.8707,-6.0709,0;-11.8978,2.3975,0;.8707,-.4993,0;1.9901,-4.5781,0;-10.1646,2.3915,0;;1.1194,-4.0788,0;-9.2939,1.8922,0;3.4848,1.0014,0;2.0154,-7.5922,0;-12.7787,.8908,0;1.7371,0,0;1.9968,-5.578,0;-11.031,1.8922,0;0,1.0089,0;.2486,-4.5885,0;-9.2939,.8833,0;1.7414,1.0089,0;1.1282,-6.0914,0;-11.0353,.8833,0;.8707,1.5185,0;.2486,-5.5973,0;-10.1646,.3737,0;-.8675,1.5063,0;-.6189,-4.091,0;-8.4264,.3859,0;-3.097,.6337,0;-2.3568,-2.0962,0;-5.8268,-.1064,0;-3.5944,-.2338,0;-3.2243,-1.5987,0;-4.9593,-.6039,0;-2.5995,1.5012,0;-1.4893,-2.5936,0;-6.6944,.391,0;-4.5893,-1.9688,0;-4.0918,-1.1013,0;2.6125,1.5125,0;1.1336,-7.0976,0;-11.9064,.3797,0;-1.732,1.0038,0;-.6218,-3.091,0;-7.5619,.8884,0;-.8705,2.5063,0;-1.4834,-4.5936,0;-8.4234,-.6141,0;.8707,2.5185,0;-.6144,-6.1025,0;-10.1646,-.6263,0;-5.0867,-2.8363,0;3.9121,-.2597,0;3.3196,-7.324,0;-13.206,2.1519,0;2.6011,-1.0053,0;3.3009,-5.8159,0;-11.895,2.8975,0;.8712,-.9993,0;2.4219,-4.326,0;-10.1651,2.8915,0;-.4326,-.2506,0;1.1171,-3.5789,0;-8.8613,2.1428,0;3.9191,1.2491,0;2.021,-8.0922,0;-13.213,.6431,0;-3.5307,.8824,0;-2.6632,.385,0;-2.6056,-2.5299,0;-2.1081,-1.6624,0;-6.0756,-.5402,0;-5.5781,.3273,0;-3.1607,-.4825,0;-4.0282,.0149,0;-2.9756,-1.165,0;-3.4731,-2.0325,0;-4.7106,-.1701,0;-5.2081,-1.0376,0;-2.3508,1.935,0;-3.0333,1.7499,0;-1.7381,-3.0274,0;-1.2406,-2.1599,0;-6.9431,-.0428,0;-6.4456,.8247,0;-4.1555,-2.2175,0;-5.023,-1.7201,0;-1.7306,.5038,0;-.1896,-2.8398,0;-7.5633,1.3884,0;.4377,2.7685,0;-1.0489,-5.855,0;-9.7316,-.8763,0;-4.8354,-3.2686,0;
Duplicates	CHEMBL101433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101433.sdf