CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101984_t1 (2135)

Formula C₂₇H₂₂N₈O₃

MW 506.52

InChIKey LSKFFIRDEWEEBM-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.26

logP 5.38096

PSA 152.88

MR 140.653

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.19673

PM7_Total_Energy_ev -5983.49586

PM7_Electronic_Energy_ev -56500.03555

PM7_Dipole_Debye 7.07705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 482.77

PM7_COSMO_Volue_cubic_ang 616.38

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.012558396661268

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

SMILES C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CN=C(NC#N)Oc4ccccc4

Canonical_SMILES N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)C/N=C(/Oc1ccccc1)NC#N

InChI 1/C27H22N8O3/c1-36-24-13-21(10-11-23(24)25-15-30-18-37-25)35-26(32-16-28)34-20-7-5-6-19(12-20)14-31-27(33-17-29)38-22-8-3-2-4-9-22/h2-13,15,18H,14H2,1H3,(H,31,33)(H2,32,34,35)/f/h32-34H

InChI_3D 1S/C27H22N8O3/c1-36-24-13-21(10-11-23(24)25-15-30-18-37-25)35-26(32-16-28)34-20-7-5-6-19(12-20)14-31-27(33-17-29)38-22-8-3-2-4-9-22/h2-13,15,18H,14H2,1H3,(H,31,33)(H2,32,34,35)

AuxInfo 1/1/N:26,3,4,5,6,8,9,11,12,10,7,13,14,27,15,1,2,16,18,19,20,21,17,22,23,24,25,28,29,30,32,33,34,31,35,38,36,37/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;d6;s6;d7;s4;d5;;;;;s7;s8d13;d9s13;s10d14;d11s12;s14d17;d15s17;;;;s18;t1;t2;s15d16;s19s24;w25s27;s1s24;s2s25;s20w24;s16s23;s21s25;s22s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s31;s33;s34;/rC:-7.453,3.2441,0;-4.8387,-3.7464,0;-8.5509,-7.1114,0;-8.7649,-6.1345,0;-7.5997,-7.42,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-8.0202,-5.4594,0;-6.8549,-6.7449,0;-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;-7.0614,-5.7612,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-7.6656,4.2213,0;-3.8866,-4.0522,0;1.0014,0,0;-6.0753,.9854,0;-7.4837,-3.8063,0;-7.2404,2.267,0;-5.7908,-3.4405,0;-5.548,2.6352,0;.5007,1.5426,0;-6.3205,-5.0896,0;-1.4366,3.1474,0;-8.9214,-7.4472,0;-9.2412,-5.9823,0;-7.4948,-7.9089,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-8.1272,-4.971,0;-6.3794,-6.8992,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.5991,.8332,0;-7.6104,1.9307,0;-5.8963,-2.9518,0;

Duplicates CHEMBL101984_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.sdf

Formula	C₂₇H₂₂N₈O₃
MW	506.52
InChIKey	LSKFFIRDEWEEBM-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.26
logP	5.38096
PSA	152.88
MR	140.653
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.19673
PM7_Total_Energy_ev	-5983.49586
PM7_Electronic_Energy_ev	-56500.03555
PM7_Dipole_Debye	7.07705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	482.77
PM7_COSMO_Volue_cubic_ang	616.38
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.012558396661268
OPENEYE_Name	1-cyano-3-[[3-[[(~{E})-~{N}-cyano-~{N}'-(3-methoxy-4-oxazol-5-yl-phenyl)carbamimidoyl]amino]phenyl]methyl]-2-phenyl-isourea
SMILES	C(#N)NC(=Nc1ccc(c(c1)OC)c2cnco2)Nc3cccc(c3)CN=C(NC#N)Oc4ccccc4
Canonical_SMILES	N#CN/C(=N/c1ccc(c(c1)OC)c1cnco1)/Nc1cccc(c1)C/N=C(/Oc1ccccc1)NC#N
InChI	1/C27H22N8O3/c1-36-24-13-21(10-11-23(24)25-15-30-18-37-25)35-26(32-16-28)34-20-7-5-6-19(12-20)14-31-27(33-17-29)38-22-8-3-2-4-9-22/h2-13,15,18H,14H2,1H3,(H,31,33)(H2,32,34,35)/f/h32-34H
InChI_3D	1S/C27H22N8O3/c1-36-24-13-21(10-11-23(24)25-15-30-18-37-25)35-26(32-16-28)34-20-7-5-6-19(12-20)14-31-27(33-17-29)38-22-8-3-2-4-9-22/h2-13,15,18H,14H2,1H3,(H,31,33)(H2,32,34,35)
AuxInfo	1/1/N:26,3,4,5,6,8,9,11,12,10,7,13,14,27,15,1,2,16,18,19,20,21,17,22,23,24,25,28,29,30,32,33,34,31,35,38,36,37/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;;d6;s6;d7;s4;d5;;;;;s7;s8d13;d9s13;s10d14;d11s12;s14d17;d15s17;;;;s18;t1;t2;s15d16;s19s24;w25s27;s1s24;s2s25;s20w24;s16s23;s21s25;s22s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s31;s33;s34;/rC:-7.453,3.2441,0;-4.8387,-3.7464,0;-8.5509,-7.1114,0;-8.7649,-6.1345,0;-7.5997,-7.42,0;-9.0732,-.5676,0;-2.7158,.8169,0;-8.8578,-1.5441,0;-8.3294,.1086,0;-3.667,1.1256,0;-8.0202,-5.4594,0;-6.8549,-6.7449,0;-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;-7.0614,-5.7612,0;-2.1775,2.4758,0;-.3065,.9519,0;-6.2879,1.9625,0;-6.5317,-4.1121,0;-.4845,2.8415,0;-7.6949,-2.8288,0;-7.6656,4.2213,0;-3.8866,-4.0522,0;1.0014,0,0;-6.0753,.9854,0;-7.4837,-3.8063,0;-7.2404,2.267,0;-5.7908,-3.4405,0;-5.548,2.6352,0;.5007,1.5426,0;-6.3205,-5.0896,0;-1.4366,3.1474,0;-8.9214,-7.4472,0;-9.2412,-5.9823,0;-7.4948,-7.9089,0;-9.5497,-.4161,0;-2.6109,.3281,0;-9.2277,-1.8805,0;-8.4372,.5968,0;-4.0375,.7898,0;-8.1272,-4.971,0;-6.3794,-6.8992,0;-6.6865,-1.3288,0;-3.2433,3.2659,0;-.2944,-.4041,0;1.7888,1.1058,0;-.6374,2.3655,0;-.3316,3.3176,0;-.0085,2.6886,0;-8.1836,-2.9344,0;-7.2062,-2.7232,0;-5.5991,.8332,0;-7.6104,1.9307,0;-5.8963,-2.9518,0;
Duplicates	CHEMBL101984_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t1.sdf