CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195268_p7 (2537962)

Formula C₂₆H₂₅N₆O₅

MW 501.52

InChIKey WNWGHNNOTRTXOM-GIOXCDQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.21

logP 1.31198

PSA 143.16

MR 140.616

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.88339

PM7_Total_Energy_ev -6117.07761

PM7_Electronic_Energy_ev -55402.3177

PM7_Dipole_Debye 13.65429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.716

PM7_LUMO_Energy_ev -4.419

PM7_COSMO_Area_square_ang 480.21

PM7_COSMO_Volue_cubic_ang 569.13

PM7_Electron_Affinity_ev 4.419

PM7_Ionization_Energy_ev 10.716

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 9.094339566460219

OPENEYE_Name [(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[2-(7-cyano-2-oxo-1-quinolyl)ethyl]ammonium

SMILES C(#N)c1ccc2c(c1)n(c(=O)cc2)CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6

Canonical_SMILES N#Cc1ccc2c(c1)n(CC[NH2+][C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2

InChI 1/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/p+1/fC26H25N6O5/h28,30H/q+1

InChI_3D 1S/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/p+1/t17-,18-,21-/m0/s1

AuxInfo 1/1/N:2,3,13,20,19,4,5,14,26,25,6,21,1,18,7,8,23,22,9,10,24,11,16,15,12,17,27,32,28,29,30,31,34,33,35,36,37/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2d6;s3;s6d8;s4;s5;d10;s8;d13;s14;;;s16;;s19;;s19;s20s21;s21s22;;s25;t1;d11s12;s12s16;s9s15s25;s11s17s22;s23s26;d15;d16;d17;s10s18;s17s24;s2;s3;s4;s5;s6;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s26;s29;s32;s32;/rC:-.8675,1.5063,0;;.8707,-.4993,0;6.7739,9.8817,0;5.7778,9.7421,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;7.3845,9.081,0;5.3951,8.8121,0;7.0001,8.1504,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6084,7.486,0;3.7081,9.4057,0;8.9928,8.4168,0;4.2607,6.8482,0;3.616,6.083,0;2.2814,7.2072,0;3.927,7.7909,0;2.6263,6.2625,0;2.9361,7.9706,0;2.6154,2.5125,0;2.6183,3.5125,0;-1.735,2.0038,0;6.0084,8.0214,0;7.6105,7.3564,0;2.6125,1.5125,0;4.4042,8.6778,0;2.6212,4.5125,0;4.3535,1.4968,0;9.2169,6.6925,0;3.8865,10.3896,0;8.3793,9.218,0;2.801,8.9686,0;-.4326,-.2506,0;.8712,-.9993,0;6.964,10.3442,0;5.4713,10.1372,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3307,8.7853,0;9.4146,8.1483,0;4.6953,7.0954,0;4.5805,6.4638,0;4.0483,5.8317,0;3.4431,5.6138,0;1.8477,6.9585,0;1.9626,7.5924,0;3.603,7.4101,0;2.1339,6.1761,0;2.4566,8.1122,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;7.419,6.8945,0;3.1212,4.511,0;2.1212,4.5139,0;

Duplicates CHEMBL5195268_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.sdf

Formula	C₂₆H₂₅N₆O₅
MW	501.52
InChIKey	WNWGHNNOTRTXOM-GIOXCDQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.21
logP	1.31198
PSA	143.16
MR	140.616
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.88339
PM7_Total_Energy_ev	-6117.07761
PM7_Electronic_Energy_ev	-55402.3177
PM7_Dipole_Debye	13.65429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.716
PM7_LUMO_Energy_ev	-4.419
PM7_COSMO_Area_square_ang	480.21
PM7_COSMO_Volue_cubic_ang	569.13
PM7_Electron_Affinity_ev	4.419
PM7_Ionization_Energy_ev	10.716
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	9.094339566460219
OPENEYE_Name	[(3~{a}~{S},6~{S},7~{a}~{S})-2-oxo-3-(3-oxo-4~{H}-pyrido[3,2-b][1,4]oxazin-6-yl)-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-6-yl]-[2-(7-cyano-2-oxo-1-quinolyl)ethyl]ammonium
SMILES	C(#N)c1ccc2c(c1)n(c(=O)cc2)CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6
Canonical_SMILES	N#Cc1ccc2c(c1)n(CC[NH2+][C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2
InChI	1/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/p+1/fC26H25N6O5/h28,30H/q+1
InChI_3D	1S/C26H24N6O5/c27-13-15-1-2-16-3-8-24(34)31(19(16)11-15)10-9-28-17-4-5-18-21(12-17)37-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-36-20/h1-3,6-8,11,17-18,21,28H,4-5,9-10,12,14H2,(H,29,30,33)/p+1/t17-,18-,21-/m0/s1
AuxInfo	1/1/N:2,3,13,20,19,4,5,14,26,25,6,21,1,18,7,8,23,22,9,10,24,11,16,15,12,17,27,32,28,29,30,31,34,33,35,36,37/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2d6;s3;s6d8;s4;s5;d10;s8;d13;s14;;;s16;;s19;;s19;s20s21;s21s22;;s25;t1;d11s12;s12s16;s9s15s25;s11s17s22;s23s26;d15;d16;d17;s10s18;s17s24;s2;s3;s4;s5;s6;s13;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s26;s26;s29;s32;s32;/rC:-.8675,1.5063,0;;.8707,-.4993,0;6.7739,9.8817,0;5.7778,9.7421,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;7.3845,9.081,0;5.3951,8.8121,0;7.0001,8.1504,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6084,7.486,0;3.7081,9.4057,0;8.9928,8.4168,0;4.2607,6.8482,0;3.616,6.083,0;2.2814,7.2072,0;3.927,7.7909,0;2.6263,6.2625,0;2.9361,7.9706,0;2.6154,2.5125,0;2.6183,3.5125,0;-1.735,2.0038,0;6.0084,8.0214,0;7.6105,7.3564,0;2.6125,1.5125,0;4.4042,8.6778,0;2.6212,4.5125,0;4.3535,1.4968,0;9.2169,6.6925,0;3.8865,10.3896,0;8.3793,9.218,0;2.801,8.9686,0;-.4326,-.2506,0;.8712,-.9993,0;6.964,10.3442,0;5.4713,10.1372,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3307,8.7853,0;9.4146,8.1483,0;4.6953,7.0954,0;4.5805,6.4638,0;4.0483,5.8317,0;3.4431,5.6138,0;1.8477,6.9585,0;1.9626,7.5924,0;3.603,7.4101,0;2.1339,6.1761,0;2.4566,8.1122,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;7.419,6.8945,0;3.1212,4.511,0;2.1212,4.5139,0;
Duplicates	CHEMBL5195268_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p7.sdf