CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198597_p7 (2541523)

Formula C₂₆H₂₉N₆O₆

MW 521.55

InChIKey PVCLTSIILIOCFZ-IRNPUTDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.03

logP 1.234

PSA 141.49

MR 144.995

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.51632

PM7_Total_Energy_ev -6466.52307

PM7_Electronic_Energy_ev -58650.98392

PM7_Dipole_Debye 13.57658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 505.6

PM7_COSMO_Volue_cubic_ang 588.24

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -7.239

PM7_Electronigativity_ev 7.239

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 7.405754804974562

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-methoxy-2-oxo-1,5-naphthyridin-1-yl)propyl]ammonium

SMILES c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)[NH2+]CCCn5c6cc(cnc6ccc5=O)OC

Canonical_SMILES COc1cnc2c(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/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/p+1/fC26H29N6O6/h27,30H/q+1

InChI_3D 1S/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/p+1/t15-,18-,21-/m0/s1

AuxInfo 1/1/N:23,24,18,11,17,1,2,12,26,25,19,3,4,16,21,7,8,20,5,6,22,9,14,13,10,15,32,27,28,29,30,31,34,33,35,38,36,37/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d4;s5;s2;d6;s8;d11;s12;;;s14;;s17;;s17;s18s19;s19s20;;;s24;s24;s4d8;d9s10;s10s14;s5s13s25;s9s15s20;s21s26;d13;d14;d15;s6s16;s15s22;s7s23;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s32;/rC:.868,1.5138,0;0,1.0057,0;-7.3803,-5.0122,0;-9.1288,-5.0931,0;-7.3426,-6.0204,0;1.7374,1.0057,0;-8.2777,-4.5514,0;-8.196,-6.5585,0;;1.736,-.0012,0;-8.1568,-7.5611,0;-7.266,-8.0332,0;-6.4128,-7.4952,0;3.4761,-.0036,0;-1.786,-.093,0;3.4774,1.0034,0;-.3018,-2.2478,0;-.6069,-3.2008,0;-2.2688,-2.669,0;-.9692,-1.503,0;-1.5904,-3.4114,0;-1.9538,-1.7138,0;-9.2121,-3.093,0;-4.7597,-5.4158,0;-5.6049,-5.9503,0;-3.9146,-4.8813,0;-9.0825,-6.0958,0;.868,-.4978,0;2.6026,-.5032,0;-6.45,-6.4848,0;-.8653,-.5013,0;-3.0694,-4.3468,0;-5.5284,-7.962,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-8.3239,-3.5524,0;.8678,2.0138,0;-.4338,1.2544,0;-6.9585,-4.7438,0;-9.5726,-4.8627,0;-8.5801,-7.8272,0;-7.2472,-8.5328,0;3.6497,1.4728,0;3.9696,.9156,0;.0061,-1.8538,0;.1401,-2.4816,0;-.1115,-3.2687,0;-.5882,-3.7004,0;-2.5753,-3.064,0;-2.7102,-2.434,0;-1.1239,-1.9785,0;-1.4015,-3.8743,0;-2.4512,-1.7654,0;-9.4418,-3.5371,0;-8.9824,-2.6489,0;-9.6562,-2.8633,0;-5.027,-4.9932,0;-4.4925,-5.8384,0;-5.3376,-6.3729,0;-5.8721,-5.5277,0;-4.1818,-4.4587,0;-3.6473,-5.3039,0;2.6012,-1.0032,0;-2.8021,-4.7693,0;-3.3367,-3.9242,0;

Duplicates CHEMBL5198597_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.sdf

Formula	C₂₆H₂₉N₆O₆
MW	521.55
InChIKey	PVCLTSIILIOCFZ-IRNPUTDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.03
logP	1.234
PSA	141.49
MR	144.995
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.51632
PM7_Total_Energy_ev	-6466.52307
PM7_Electronic_Energy_ev	-58650.98392
PM7_Dipole_Debye	13.57658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	505.6
PM7_COSMO_Volue_cubic_ang	588.24
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-7.239
PM7_Electronigativity_ev	7.239
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	7.405754804974562
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-methoxy-2-oxo-1,5-naphthyridin-1-yl)propyl]ammonium
SMILES	c1cc(nc2c1OCC(=O)N2)N3C(=O)OC4C3CCC(C4)[NH2+]CCCn5c6cc(cnc6ccc5=O)OC
Canonical_SMILES	COc1cnc2c(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/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/p+1/fC26H29N6O6/h27,30H/q+1
InChI_3D	1S/C26H28N6O6/c1-36-16-12-19-17(28-13-16)4-8-24(34)31(19)10-2-9-27-15-3-5-18-21(11-15)38-26(35)32(18)22-7-6-20-25(29-22)30-23(33)14-37-20/h4,6-8,12-13,15,18,21,27H,2-3,5,9-11,14H2,1H3,(H,29,30,33)/p+1/t15-,18-,21-/m0/s1
AuxInfo	1/1/N:23,24,18,11,17,1,2,12,26,25,19,3,4,16,21,7,8,20,5,6,22,9,14,13,10,15,32,27,28,29,30,31,34,33,35,38,36,37/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s3d4;s5;s2;d6;s8;d11;s12;;;s14;;s17;;s17;s18s19;s19s20;;;s24;s24;s4d8;d9s10;s10s14;s5s13s25;s9s15s20;s21s26;d13;d14;d15;s6s16;s15s22;s7s23;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s32;/rC:.868,1.5138,0;0,1.0057,0;-7.3803,-5.0122,0;-9.1288,-5.0931,0;-7.3426,-6.0204,0;1.7374,1.0057,0;-8.2777,-4.5514,0;-8.196,-6.5585,0;;1.736,-.0012,0;-8.1568,-7.5611,0;-7.266,-8.0332,0;-6.4128,-7.4952,0;3.4761,-.0036,0;-1.786,-.093,0;3.4774,1.0034,0;-.3018,-2.2478,0;-.6069,-3.2008,0;-2.2688,-2.669,0;-.9692,-1.503,0;-1.5904,-3.4114,0;-1.9538,-1.7138,0;-9.2121,-3.093,0;-4.7597,-5.4158,0;-5.6049,-5.9503,0;-3.9146,-4.8813,0;-9.0825,-6.0958,0;.868,-.4978,0;2.6026,-.5032,0;-6.45,-6.4848,0;-.8653,-.5013,0;-3.0694,-4.3468,0;-5.5284,-7.962,0;4.3408,-.5059,0;-1.9954,.8849,0;2.6052,1.5109,0;-2.4586,-.8424,0;-8.3239,-3.5524,0;.8678,2.0138,0;-.4338,1.2544,0;-6.9585,-4.7438,0;-9.5726,-4.8627,0;-8.5801,-7.8272,0;-7.2472,-8.5328,0;3.6497,1.4728,0;3.9696,.9156,0;.0061,-1.8538,0;.1401,-2.4816,0;-.1115,-3.2687,0;-.5882,-3.7004,0;-2.5753,-3.064,0;-2.7102,-2.434,0;-1.1239,-1.9785,0;-1.4015,-3.8743,0;-2.4512,-1.7654,0;-9.4418,-3.5371,0;-8.9824,-2.6489,0;-9.6562,-2.8633,0;-5.027,-4.9932,0;-4.4925,-5.8384,0;-5.3376,-6.3729,0;-5.8721,-5.5277,0;-4.1818,-4.4587,0;-3.6473,-5.3039,0;2.6012,-1.0032,0;-2.8021,-4.7693,0;-3.3367,-3.9242,0;
Duplicates	CHEMBL5198597_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198597_p7.sdf