CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193577 (106894)

Formula C₂₅H₂₇N₅O₄

MW 461.52

InChIKey QIHXHWLMJHKVAF-IYGFCSSANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 3.4531

PSA 106.63

MR 125.536

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.4305

PM7_Total_Energy_ev -5546.03367

PM7_Electronic_Energy_ev -49881.95495

PM7_Dipole_Debye 5.55443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 475.53

PM7_COSMO_Volue_cubic_ang 545.91

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.401

PM7_Global_Hardness_ev 4.2005

PM7_Global_Softness_ev 0.23806689679800025

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.050125

PM7_Electrophilicity_ev 2.7305452029520296

OPENEYE_Name 1-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]-3-benzyl-urea

SMILES c1ccc(cc1)CNC(=O)NC2COC3C2OCC3Nc4nccc(n4)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)c1ccnc(n1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1

InChI 1/C25H27N5O4/c1-32-18-9-7-17(8-10-18)19-11-12-26-24(28-19)29-20-14-33-23-21(15-34-22(20)23)30-25(31)27-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)/f/h27,29-30H

InChI_3D 1S/C25H27N5O4/c1-32-18-9-7-17(8-10-18)19-11-12-26-24(28-19)29-20-14-33-23-21(15-34-22(20)23)30-25(31)27-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)/t20-,21-,22+,23+/m0/s1

AuxInfo 1/1/N:24,1,2,3,6,7,4,5,8,9,10,11,25,18,19,13,12,14,15,20,21,22,23,16,17,26,30,27,28,29,31,34,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;d6s7;s8d9;s10s12;;;;;s18;s19;s20;s21s22;;s13;s11d16;d15s16;s16s20;s17s21;s17s25;d17;s19s22;s18s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s28;s29;s30;/rC:7.4147,10.9585,0;7.4152,9.9584,0;6.5513,11.4631,0;1.7349,-1.9951,0;-.0001,-1.9951,0;6.5434,9.4579,0;5.6796,10.9626,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;5.6712,9.9574,0;.8674,-3.508,0;.8674,-.4976,0;1.7348,1.0051,0;3.9344,7.9616,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;1.7334,-5.008,0;4.804,9.4595,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.0671,7.4637,0;3.9368,8.9616,0;4.7992,7.4595,0;1.6597,4.908,0;4.0188,4.0621,0;.8674,-4.508,0;7.8483,11.2074,0;7.848,9.708,0;6.5532,11.9631,0;2.1675,-1.7445,0;-.4328,-1.7445,0;6.5437,8.9579,0;5.2479,11.2149,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;5.0529,9.0259,0;4.555,9.8931,0;3.0346,1.2513,0;2.6347,7.7147,0;3.5044,9.2127,0;

Duplicates ChEBI193577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.sdf

Formula	C₂₅H₂₇N₅O₄
MW	461.52
InChIKey	QIHXHWLMJHKVAF-IYGFCSSANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	3.4531
PSA	106.63
MR	125.536
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.4305
PM7_Total_Energy_ev	-5546.03367
PM7_Electronic_Energy_ev	-49881.95495
PM7_Dipole_Debye	5.55443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	475.53
PM7_COSMO_Volue_cubic_ang	545.91
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.401
PM7_Global_Hardness_ev	4.2005
PM7_Global_Softness_ev	0.23806689679800025
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.050125
PM7_Electrophilicity_ev	2.7305452029520296
OPENEYE_Name	1-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl]-3-benzyl-urea
SMILES	c1ccc(cc1)CNC(=O)NC2COC3C2OCC3Nc4nccc(n4)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)c1ccnc(n1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)NCc1ccccc1
InChI	1/C25H27N5O4/c1-32-18-9-7-17(8-10-18)19-11-12-26-24(28-19)29-20-14-33-23-21(15-34-22(20)23)30-25(31)27-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)/f/h27,29-30H
InChI_3D	1S/C25H27N5O4/c1-32-18-9-7-17(8-10-18)19-11-12-26-24(28-19)29-20-14-33-23-21(15-34-22(20)23)30-25(31)27-13-16-5-3-2-4-6-16/h2-12,20-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)/t20-,21-,22+,23+/m0/s1
AuxInfo	1/1/N:24,1,2,3,6,7,4,5,8,9,10,11,25,18,19,13,12,14,15,20,21,22,23,16,17,26,30,27,28,29,31,34,33,32/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;d6s7;s8d9;s10s12;;;;;s18;s19;s20;s21s22;;s13;s11d16;d15s16;s16s20;s17s21;s17s25;d17;s19s22;s18s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s28;s29;s30;/rC:7.4147,10.9585,0;7.4152,9.9584,0;6.5513,11.4631,0;1.7349,-1.9951,0;-.0001,-1.9951,0;6.5434,9.4579,0;5.6796,10.9626,0;1.7349,-3.0003,0;-.0001,-3.0003,0;;0,1.0051,0;.8674,-1.4976,0;5.6712,9.9574,0;.8674,-3.508,0;.8674,-.4976,0;1.7348,1.0051,0;3.9344,7.9616,0;3.6072,3.1446,0;2.0686,5.8206,0;2.6073,3.2526,0;3.0629,5.7137,0;2.4012,4.237,0;3.2685,4.7349,0;1.7334,-5.008,0;4.804,9.4595,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.0671,7.4637,0;3.9368,8.9616,0;4.7992,7.4595,0;1.6597,4.908,0;4.0188,4.0621,0;.8674,-4.508,0;7.8483,11.2074,0;7.848,9.708,0;6.5532,11.9631,0;2.1675,-1.7445,0;-.4328,-1.7445,0;6.5437,8.9579,0;5.2479,11.2149,0;2.1686,-3.249,0;-.4339,-3.249,0;-.4327,-.2506,0;-.4337,1.2538,0;4.0823,2.9888,0;3.5019,2.6558,0;1.5934,5.9763,0;2.1737,6.3095,0;2.1099,3.2018,0;3.5603,5.7648,0;1.9675,3.9882,0;3.7016,4.9848,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;5.0529,9.0259,0;4.555,9.8931,0;3.0346,1.2513,0;2.6347,7.7147,0;3.5044,9.2127,0;
Duplicates	ChEBI193577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193577.sdf