CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188163_p0 (2530113)

Formula C₂₇H₃₀N₆O₆

MW 534.57

InChIKey FUJKLFVVGBFGGQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.65

logP 3.0396

PSA 136.91

MR 148.582

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.95629

PM7_Total_Energy_ev -6609.94282

PM7_Electronic_Energy_ev -61967.85292

PM7_Dipole_Debye 4.82545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.808

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 516.98

PM7_COSMO_Volue_cubic_ang 615.07

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.808

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -4.937

PM7_Electronigativity_ev 4.937

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 3.1482780935158874

OPENEYE_Name 6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one

SMILES c1cc(nc2c1ccc(=O)n2CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)C(O6)(C)C)OC

Canonical_SMILES COc1ccc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)C(O3)(C)C)c(=O)cc2

InChI 1/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/f/h31H

InChI_3D 1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/t16-,17-,19-/m0/s1

AuxInfo 1/1/N:23,24,25,1,11,17,16,2,3,4,12,27,26,18,5,20,19,6,21,7,10,13,9,8,14,15,22,33,28,29,30,31,32,34,35,36,39,38,37/E:(1,2)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;;s16;;s16;s17s18;s18s19;s14;s22;s22;;;s26;d7s9;s8d10;s9s14;s8s13s26;s7s15s19;s20s27;d13;d14;d15;s6s22;s15s21;s10s25;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s33;/rC:.8707,-.4993,0;1.6666,10.13,0;1.281,9.201,0;;1.7371,0,0;1.0452,10.9224,0;.2846,9.0645,0;1.7414,1.0089,0;.0478,10.7843,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.1907,12.508,0;-1.0729,7.9004,0;1.4182,7.1002,0;1.7585,6.1592,0;.1176,5.5655,0;.4349,7.2825,0;1.1083,5.3919,0;-.2161,6.5143,0;.8068,12.646,0;2.3526,13.4663,0;.2685,14.3111,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;-.3264,9.857,0;.8707,1.5185,0;-.5671,11.5748,0;2.6125,1.5125,0;-.0945,8.1392,0;2.6212,4.5125,0;4.3535,1.4968,0;-.8057,13.2965,0;-1.8359,8.5468,0;1.428,11.8507,0;-1.148,6.8962,0;-.8675,1.5063,0;.8712,-.9993,0;2.162,10.1977,0;1.5863,8.8051,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.4214,7.6002,0;1.9109,7.1849,0;2.1923,6.4079,0;2.0784,5.7749,0;.1162,5.0655,0;-.3754,5.4821,0;.6027,6.8115,0;.9368,4.9222,0;-.5785,6.1698,0;2.587,13.0246,0;2.1182,13.908,0;2.7943,13.7007,0;.7443,14.4649,0;-.2072,14.1573,0;.1147,14.7869,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;-1.0623,11.5056,0;3.055,4.7612,0;

Duplicates CHEMBL5188163_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.sdf

Formula	C₂₇H₃₀N₆O₆
MW	534.57
InChIKey	FUJKLFVVGBFGGQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.65
logP	3.0396
PSA	136.91
MR	148.582
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.95629
PM7_Total_Energy_ev	-6609.94282
PM7_Electronic_Energy_ev	-61967.85292
PM7_Dipole_Debye	4.82545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.808
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	516.98
PM7_COSMO_Volue_cubic_ang	615.07
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.808
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-4.937
PM7_Electronigativity_ev	4.937
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	3.1482780935158874
OPENEYE_Name	6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-2,2-dimethyl-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1ccc(=O)n2CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)C(O6)(C)C)OC
Canonical_SMILES	COc1ccc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)C(O3)(C)C)c(=O)cc2
InChI	1/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/f/h31H
InChI_3D	1S/C27H30N6O6/c1-27(2)25(35)31-23-18(39-27)8-9-20(29-23)33-17-7-6-16(14-19(17)38-26(33)36)28-12-13-32-22(34)11-5-15-4-10-21(37-3)30-24(15)32/h4-5,8-11,16-17,19,28H,6-7,12-14H2,1-3H3,(H,29,31,35)/t16-,17-,19-/m0/s1
AuxInfo	1/1/N:23,24,25,1,11,17,16,2,3,4,12,27,26,18,5,20,19,6,21,7,10,13,9,8,14,15,22,33,28,29,30,31,32,34,35,36,39,38,37/E:(1,2)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;s5;d11;s12;;;;s16;;s16;s17s18;s18s19;s14;s22;s22;;;s26;d7s9;s8d10;s9s14;s8s13s26;s7s15s19;s20s27;d13;d14;d15;s6s22;s15s21;s10s25;s1;s2;s3;s4;s11;s12;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s33;/rC:.8707,-.4993,0;1.6666,10.13,0;1.281,9.201,0;;1.7371,0,0;1.0452,10.9224,0;.2846,9.0645,0;1.7414,1.0089,0;.0478,10.7843,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;-.1907,12.508,0;-1.0729,7.9004,0;1.4182,7.1002,0;1.7585,6.1592,0;.1176,5.5655,0;.4349,7.2825,0;1.1083,5.3919,0;-.2161,6.5143,0;.8068,12.646,0;2.3526,13.4663,0;.2685,14.3111,0;-.8705,2.5063,0;2.6154,2.5125,0;2.6183,3.5125,0;-.3264,9.857,0;.8707,1.5185,0;-.5671,11.5748,0;2.6125,1.5125,0;-.0945,8.1392,0;2.6212,4.5125,0;4.3535,1.4968,0;-.8057,13.2965,0;-1.8359,8.5468,0;1.428,11.8507,0;-1.148,6.8962,0;-.8675,1.5063,0;.8712,-.9993,0;2.162,10.1977,0;1.5863,8.8051,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;1.4214,7.6002,0;1.9109,7.1849,0;2.1923,6.4079,0;2.0784,5.7749,0;.1162,5.0655,0;-.3754,5.4821,0;.6027,6.8115,0;.9368,4.9222,0;-.5785,6.1698,0;2.587,13.0246,0;2.1182,13.908,0;2.7943,13.7007,0;.7443,14.4649,0;-.2072,14.1573,0;.1147,14.7869,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;3.1154,2.511,0;2.1154,2.514,0;3.1183,3.511,0;2.1183,3.5139,0;-1.0623,11.5056,0;3.055,4.7612,0;
Duplicates	CHEMBL5188163_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188163_p0.sdf