CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101270_s0_t1 (1353)

Formula C₂₅H₂₇N₇O₄

MW 489.53

InChIKey IONDQCDXEHOPKD-RDLVCOQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 4.74438

PSA 145.83

MR 132.796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.16988

PM7_Total_Energy_ev -5916.87587

PM7_Electronic_Energy_ev -55660.91207

PM7_Dipole_Debye 9.86018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 482.03

PM7_COSMO_Volue_cubic_ang 587.64

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.044

PM7_Global_Hardness_ev 4.022

PM7_Global_Softness_ev 0.2486325211337643

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.0055

PM7_Electrophilicity_ev 2.668409870711089

OPENEYE_Name 1-[[3-[[(~{E})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]-3-[[(2~{S})-tetrahydrofuran-2-yl]methyl]urea

SMILES C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CNC(=O)NCC4CCCO4

Canonical_SMILES N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)CNC(=O)NC[C@@H]1CCCO1

InChI 1/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/f/h28-31H

InChI_3D 1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/t20-/m0/s1

AuxInfo 1/1/N:23,2,19,4,5,20,6,3,21,7,8,24,25,9,1,10,12,13,14,22,11,15,16,17,18,26,27,31,32,29,28,30,33,36,35,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;s19;s20;;s12;s22;t1;s9d10;s13s17;s1s17;s14w17;s18s24;s18s25;d18;s10s16;s21s22;s15s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s31;s32;/rC:-7.453,3.2441,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-7.1623,-1.1752,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-7.9061,-1.8514,0;-7.3702,-.1918,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-2.0898,-5.7555,0;-2.8325,-6.4274,0;-2.501,-4.844,0;-3.7023,-5.9306,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-5.3684,-5.3954,0;-7.6656,4.2213,0;1.0014,0,0;-6.0753,.9854,0;-7.2404,2.267,0;-5.548,2.6352,0;-7.4837,-3.8063,0;-6.3205,-5.0896,0;-5.7908,-3.4405,0;.5007,1.5426,0;-3.496,-4.9474,0;-1.4366,3.1474,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.7946,-6.1591,0;-1.6578,-5.5038,0;-3.1249,-6.833,0;-2.4599,-6.7608,0;-2.0259,-4.6882,0;-2.6054,-4.3551,0;-3.9038,-6.3882,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.2155,-4.9194,0;-5.5213,-5.8715,0;-5.5991,.8332,0;-7.6104,1.9307,0;-7.8542,-4.1421,0;-6.6909,-5.4254,0;

Duplicates CHEMBL101270_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.sdf

Formula	C₂₅H₂₇N₇O₄
MW	489.53
InChIKey	IONDQCDXEHOPKD-RDLVCOQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	4.74438
PSA	145.83
MR	132.796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.16988
PM7_Total_Energy_ev	-5916.87587
PM7_Electronic_Energy_ev	-55660.91207
PM7_Dipole_Debye	9.86018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	482.03
PM7_COSMO_Volue_cubic_ang	587.64
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.044
PM7_Global_Hardness_ev	4.022
PM7_Global_Softness_ev	0.2486325211337643
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.0055
PM7_Electrophilicity_ev	2.668409870711089
OPENEYE_Name	1-[[3-[[(~{E})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]-3-[[(2~{S})-tetrahydrofuran-2-yl]methyl]urea
SMILES	C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CNC(=O)NCC4CCCO4
Canonical_SMILES	N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)CNC(=O)NC[C@@H]1CCCO1
InChI	1/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/f/h28-31H
InChI_3D	1S/C25H27N7O4/c1-34-22-11-19(7-8-21(22)23-14-27-16-36-23)32-24(30-15-26)31-18-5-2-4-17(10-18)12-28-25(33)29-13-20-6-3-9-35-20/h2,4-5,7-8,10-11,14,16,20H,3,6,9,12-13H2,1H3,(H2,28,29,33)(H2,30,31,32)/t20-/m0/s1
AuxInfo	1/1/N:23,2,19,4,5,20,6,3,21,7,8,24,25,9,1,10,12,13,14,22,11,15,16,17,18,26,27,31,32,29,28,30,33,36,35,34/F:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;;;s3;s4d7;d5s7;s6d8;s8d11;d9s11;;;;s19;s19;s20;;s12;s22;t1;s9d10;s13s17;s1s17;s14w17;s18s24;s18s25;d18;s10s16;s21s22;s15s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s28;s29;s31;s32;/rC:-7.453,3.2441,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-7.1623,-1.1752,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-7.9061,-1.8514,0;-7.3702,-.1918,0;-3.8811,2.1024,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-2.0898,-5.7555,0;-2.8325,-6.4274,0;-2.501,-4.844,0;-3.7023,-5.9306,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-5.3684,-5.3954,0;-7.6656,4.2213,0;1.0014,0,0;-6.0753,.9854,0;-7.2404,2.267,0;-5.548,2.6352,0;-7.4837,-3.8063,0;-6.3205,-5.0896,0;-5.7908,-3.4405,0;.5007,1.5426,0;-3.496,-4.9474,0;-1.4366,3.1474,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.7946,-6.1591,0;-1.6578,-5.5038,0;-3.1249,-6.833,0;-2.4599,-6.7608,0;-2.0259,-4.6882,0;-2.6054,-4.3551,0;-3.9038,-6.3882,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.2155,-4.9194,0;-5.5213,-5.8715,0;-5.5991,.8332,0;-7.6104,1.9307,0;-7.8542,-4.1421,0;-6.6909,-5.4254,0;
Duplicates	CHEMBL101270_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101270_s0_t1.sdf