CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199405_p7 (2542364)

Formula C₂₇H₂₇N₆O₅

MW 515.55

InChIKey HFTMKXPVVROZLB-LJCUFZBFNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 4

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 1.7

logP 1.70208

PSA 143.16

MR 145.423

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.03676

PM7_Total_Energy_ev -6266.87616

PM7_Electronic_Energy_ev -56713.79046

PM7_Dipole_Debye 9.85901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.811

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 504.92

PM7_COSMO_Volue_cubic_ang 588.9

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 10.811

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -7.3375

PM7_Electronigativity_ev 7.3375

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 7.749950518209299

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]-[3-(7-cyano-2-oxo-1-quinolyl)propyl]ammonium

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

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

InChI 1/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/p+1/fC27H27N6O5/h29,31H/q+1

InChI_3D 1S/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/p+1/t18-,19-,22-/m0/s1

AuxInfo 1/1/N:25,2,3,13,20,19,4,5,14,27,26,6,21,1,18,7,8,23,22,9,10,24,11,16,15,12,17,28,33,29,30,31,32,35,34,36,37,38/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2d6;s3;s6d8;s4;s5;d10;s8;d13;s14;;;s16;;s19;;s19;s20s21;s21s22;;s25;s25;t1;d11s12;s12s16;s9s15s26;s11s17s22;s23s27;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;s27;s27;s30;s33;s33;/rC:-.8675,1.5063,0;;.8707,-.4993,0;6.7768,10.8817,0;5.7807,10.7421,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;7.3875,10.081,0;5.3981,9.8121,0;7.003,9.1504,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6113,8.486,0;3.711,10.4057,0;8.9957,9.4168,0;4.2636,7.8482,0;3.6189,7.083,0;2.2843,8.2072,0;3.9299,8.7909,0;2.6293,7.2625,0;2.9391,8.9706,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-1.735,2.0038,0;6.0114,9.0214,0;7.6134,8.3564,0;2.6125,1.5125,0;4.4071,9.6778,0;2.6242,5.5125,0;4.3535,1.4968,0;9.2198,7.6925,0;3.8894,11.3896,0;8.3822,10.218,0;2.8039,9.9686,0;-.4326,-.2506,0;.8712,-.9993,0;6.9669,11.3442,0;5.4743,11.1372,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3336,9.7853,0;9.4175,9.1483,0;4.6983,8.0954,0;4.5834,7.4638,0;4.0512,6.8317,0;3.4461,6.6138,0;1.8506,7.9585,0;1.9656,8.5924,0;3.6059,8.4101,0;2.1368,7.1761,0;2.4595,9.1122,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;7.4219,7.8945,0;3.1242,5.511,0;2.1242,5.5139,0;

Duplicates CHEMBL5199405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.sdf

Formula	C₂₇H₂₇N₆O₅
MW	515.55
InChIKey	HFTMKXPVVROZLB-LJCUFZBFNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	4
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	1.7
logP	1.70208
PSA	143.16
MR	145.423
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.03676
PM7_Total_Energy_ev	-6266.87616
PM7_Electronic_Energy_ev	-56713.79046
PM7_Dipole_Debye	9.85901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.811
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	504.92
PM7_COSMO_Volue_cubic_ang	588.9
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	10.811
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-7.3375
PM7_Electronigativity_ev	7.3375
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	7.749950518209299
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]-[3-(7-cyano-2-oxo-1-quinolyl)propyl]ammonium
SMILES	C(#N)c1ccc2c(c1)n(c(=O)cc2)CCC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6
Canonical_SMILES	N#Cc1ccc2c(c1)n(CCC[NH2+][C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cc2
InChI	1/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/p+1/fC27H27N6O5/h29,31H/q+1
InChI_3D	1S/C27H26N6O5/c28-14-16-2-3-17-4-9-25(35)32(20(17)12-16)11-1-10-29-18-5-6-19-22(13-18)38-27(36)33(19)23-8-7-21-26(30-23)31-24(34)15-37-21/h2-4,7-9,12,18-19,22,29H,1,5-6,10-11,13,15H2,(H,30,31,34)/p+1/t18-,19-,22-/m0/s1
AuxInfo	1/1/N:25,2,3,13,20,19,4,5,14,27,26,6,21,1,18,7,8,23,22,9,10,24,11,16,15,12,17,28,33,29,30,31,32,35,34,36,37,38/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;;s1s2d6;s3;s6d8;s4;s5;d10;s8;d13;s14;;;s16;;s19;;s19;s20s21;s21s22;;s25;s25;t1;d11s12;s12s16;s9s15s26;s11s17s22;s23s27;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;s27;s27;s30;s33;s33;/rC:-.8675,1.5063,0;;.8707,-.4993,0;6.7768,10.8817,0;5.7807,10.7421,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;7.3875,10.081,0;5.3981,9.8121,0;7.003,9.1504,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.6113,8.486,0;3.711,10.4057,0;8.9957,9.4168,0;4.2636,7.8482,0;3.6189,7.083,0;2.2843,8.2072,0;3.9299,8.7909,0;2.6293,7.2625,0;2.9391,8.9706,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-1.735,2.0038,0;6.0114,9.0214,0;7.6134,8.3564,0;2.6125,1.5125,0;4.4071,9.6778,0;2.6242,5.5125,0;4.3535,1.4968,0;9.2198,7.6925,0;3.8894,11.3896,0;8.3822,10.218,0;2.8039,9.9686,0;-.4326,-.2506,0;.8712,-.9993,0;6.9669,11.3442,0;5.4743,11.1372,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;9.3336,9.7853,0;9.4175,9.1483,0;4.6983,8.0954,0;4.5834,7.4638,0;4.0512,6.8317,0;3.4461,6.6138,0;1.8506,7.9585,0;1.9656,8.5924,0;3.6059,8.4101,0;2.1368,7.1761,0;2.4595,9.1122,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;7.4219,7.8945,0;3.1242,5.511,0;2.1242,5.5139,0;
Duplicates	CHEMBL5199405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p7.sdf