CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195268_p0 (2537961)

Formula C₂₆H₂₄N₆O₅

MW 500.51

InChIKey WNWGHNNOTRTXOM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.21

logP 2.72908

PSA 138.58

MR 139.358

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.44111

PM7_Total_Energy_ev -6109.79684

PM7_Electronic_Energy_ev -53603.28189

PM7_Dipole_Debye 4.99725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 489.11

PM7_COSMO_Volue_cubic_ang 563.91

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 3.882071527585251

OPENEYE_Name 1-[2-[[(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]amino]ethyl]-2-oxo-quinoline-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)n(c(=O)cc2)CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6

Canonical_SMILES N#Cc1ccc2c(c1)n(CCN[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)/f/h30H

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)/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5063,0;;.8707,-.4993,0;5.2314,10.7783,0;5.6031,9.8437,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;4.2334,10.9126,0;4.9843,9.0509,0;3.615,10.1179,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.2417,11.1866,0;6.3351,7.8788,0;2.8603,11.9813,0;3.8394,7.0931,0;3.4935,6.1542,0;5.131,5.5509,0;4.8237,7.2697,0;4.1393,5.3831,0;5.4702,6.4977,0;2.6154,2.5125,0;2.6183,3.5125,0;-1.735,2.0038,0;3.9938,9.1924,0;2.623,10.2554,0;2.6125,1.5125,0;5.3581,8.1233,0;2.6212,4.5125,0;4.3535,1.4968,0;1.251,11.3226,0;7.1018,8.5208,0;3.8601,11.8448,0;6.4043,6.8742,0;-.4326,-.2506,0;.8712,-.9993,0;5.5391,11.1723,0;6.098,9.7729,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.0132,12.4573,0;2.4182,12.2149,0;3.839,7.5931,0;3.3471,7.1807,0;3.0613,6.4054,0;3.1714,5.7718,0;5.1295,5.0509,0;5.6234,5.4646,0;4.6532,6.7997,0;4.308,4.9124,0;5.8306,6.1511,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;2.3165,9.8603,0;2.189,4.7637,0;

Duplicates CHEMBL5195268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.sdf

Formula	C₂₆H₂₄N₆O₅
MW	500.51
InChIKey	WNWGHNNOTRTXOM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.21
logP	2.72908
PSA	138.58
MR	139.358
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.44111
PM7_Total_Energy_ev	-6109.79684
PM7_Electronic_Energy_ev	-53603.28189
PM7_Dipole_Debye	4.99725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	489.11
PM7_COSMO_Volue_cubic_ang	563.91
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	3.882071527585251
OPENEYE_Name	1-[2-[[(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]amino]ethyl]-2-oxo-quinoline-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)n(c(=O)cc2)CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6
Canonical_SMILES	N#Cc1ccc2c(c1)n(CCN[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)/f/h30H
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)/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:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5063,0;;.8707,-.4993,0;5.2314,10.7783,0;5.6031,9.8437,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;4.2334,10.9126,0;4.9843,9.0509,0;3.615,10.1179,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.2417,11.1866,0;6.3351,7.8788,0;2.8603,11.9813,0;3.8394,7.0931,0;3.4935,6.1542,0;5.131,5.5509,0;4.8237,7.2697,0;4.1393,5.3831,0;5.4702,6.4977,0;2.6154,2.5125,0;2.6183,3.5125,0;-1.735,2.0038,0;3.9938,9.1924,0;2.623,10.2554,0;2.6125,1.5125,0;5.3581,8.1233,0;2.6212,4.5125,0;4.3535,1.4968,0;1.251,11.3226,0;7.1018,8.5208,0;3.8601,11.8448,0;6.4043,6.8742,0;-.4326,-.2506,0;.8712,-.9993,0;5.5391,11.1723,0;6.098,9.7729,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.0132,12.4573,0;2.4182,12.2149,0;3.839,7.5931,0;3.3471,7.1807,0;3.0613,6.4054,0;3.1714,5.7718,0;5.1295,5.0509,0;5.6234,5.4646,0;4.6532,6.7997,0;4.308,4.9124,0;5.8306,6.1511,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;2.3165,9.8603,0;2.189,4.7637,0;
Duplicates	CHEMBL5195268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195268_p0.sdf