CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101984_t0 (2134)

Formula C₂₇H₂₂N₈O₃

MW 506.52

InChIKey LSKFFIRDEWEEBM-YFIHXOOSNA-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 130.67067

PM7_Total_Energy_ev -5983.66011

PM7_Electronic_Energy_ev -54155.49224

PM7_Dipole_Debye 5.53656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 503.49

PM7_COSMO_Volue_cubic_ang 606.23

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.756

PM7_Electronigativity_ev 4.756

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.8748774783934925

OPENEYE_Name 1-cyano-3-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]-2-phenyl-isourea

SMILES C(#N)NC(=Nc1cccc(c1)CN=C(NC#N)Oc2ccccc2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES N#CN/C(=Nc1cccc(c1)C/N=C(/Oc1ccccc1)NC#N)/Nc1ccc(c(c1)OC)c1cnco1

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/h32-33,35H

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;s19w24;w25s27;s1s24;s2s25;s20s24;s16s23;s21s25;s22s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s33;s34;s35;/rC:-6.7386,3.0158,0;-.5544,7.194,0;-1.6267,12.0883,0;-2.3676,11.4166,0;-.6728,11.788,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-2.1525,10.4347,0;-.4577,10.806,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-1.1964,10.1244,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-1.7214,8.4739,0;-.4845,2.8415,0;-3.4133,8.1032,0;-7.4786,2.3431,0;.3986,6.8909,0;1.0014,0,0;-4.3062,4.0567,0;-2.6743,8.7769,0;-5.9987,3.6885,0;-1.5073,7.497,0;-4.8336,2.4069,0;.5007,1.5426,0;-.9824,9.1476,0;-1.4366,3.1474,0;-1.7337,12.5767,0;-2.8438,11.5689,0;-.3038,12.1254,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-2.5229,10.0989,0;.0193,10.6559,0;-3.4618,6.2964,0;-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;-3.7502,8.4727,0;-3.0764,7.7337,0;-6.105,4.177,0;-1.8768,7.1602,0;-5.2035,2.0705,0;

Duplicates CHEMBL101984_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.sdf

Formula	C₂₇H₂₂N₈O₃
MW	506.52
InChIKey	LSKFFIRDEWEEBM-YFIHXOOSNA-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	130.67067
PM7_Total_Energy_ev	-5983.66011
PM7_Electronic_Energy_ev	-54155.49224
PM7_Dipole_Debye	5.53656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	503.49
PM7_COSMO_Volue_cubic_ang	606.23
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.756
PM7_Electronigativity_ev	4.756
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.8748774783934925
OPENEYE_Name	1-cyano-3-[[3-[(~{Z})-[(cyanoamino)-(3-methoxy-4-oxazol-5-yl-anilino)methylene]amino]phenyl]methyl]-2-phenyl-isourea
SMILES	C(#N)NC(=Nc1cccc(c1)CN=C(NC#N)Oc2ccccc2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	N#CN/C(=Nc1cccc(c1)C/N=C(/Oc1ccccc1)NC#N)/Nc1ccc(c(c1)OC)c1cnco1
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/h32-33,35H
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;s19w24;w25s27;s1s24;s2s25;s20s24;s16s23;s21s25;s22s26;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s26;s27;s27;s33;s34;s35;/rC:-6.7386,3.0158,0;-.5544,7.194,0;-1.6267,12.0883,0;-2.3676,11.4166,0;-.6728,11.788,0;-5.8476,7.0606,0;-2.7158,.8169,0;-5.1057,7.7311,0;-5.6339,6.0784,0;-3.667,1.1256,0;-2.1525,10.4347,0;-.4577,10.806,0;-3.9385,6.4472,0;-3.1363,2.7775,0;;1.3131,.9519,0;-1.9711,1.492,0;-4.1522,7.4294,0;-4.6783,5.7667,0;-3.8811,2.1024,0;-1.1964,10.1244,0;-2.1775,2.4758,0;-.3065,.9519,0;-5.0462,3.384,0;-1.7214,8.4739,0;-.4845,2.8415,0;-3.4133,8.1032,0;-7.4786,2.3431,0;.3986,6.8909,0;1.0014,0,0;-4.3062,4.0567,0;-2.6743,8.7769,0;-5.9987,3.6885,0;-1.5073,7.497,0;-4.8336,2.4069,0;.5007,1.5426,0;-.9824,9.1476,0;-1.4366,3.1474,0;-1.7337,12.5767,0;-2.8438,11.5689,0;-.3038,12.1254,0;-6.3236,7.2135,0;-2.6109,.3281,0;-5.212,8.2197,0;-6.0048,5.7431,0;-4.0375,.7898,0;-2.5229,10.0989,0;.0193,10.6559,0;-3.4618,6.2964,0;-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;-3.7502,8.4727,0;-3.0764,7.7337,0;-6.105,4.177,0;-1.8768,7.1602,0;-5.2035,2.0705,0;
Duplicates	CHEMBL101984_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101984_t0.sdf