CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199405_p0 (2542363)

Formula C₂₇H₂₆N₆O₅

MW 514.54

InChIKey HFTMKXPVVROZLB-VJSLDGLSNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 4

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 1.7

logP 3.11918

PSA 138.58

MR 144.165

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.4331

PM7_Total_Energy_ev -6259.8178

PM7_Electronic_Energy_ev -56418.42222

PM7_Dipole_Debye 2.94681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.622

PM7_COSMO_Area_square_ang 501.57

PM7_COSMO_Volue_cubic_ang 586.51

PM7_Electron_Affinity_ev 1.622

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.247

PM7_Global_Hardness_ev 3.6235

PM7_Global_Softness_ev 0.27597626604112047

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.905875

PM7_Electrophilicity_ev 3.7967807713536637

OPENEYE_Name 1-[3-[[(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]propyl]-2-oxo-quinoline-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)n(c(=O)cc2)CCCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6

Canonical_SMILES N#Cc1ccc2c(c1)n(CCCN[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)/f/h31H

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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5063,0;;.8707,-.4993,0;5.2343,11.7783,0;5.606,10.8437,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;4.2363,11.9126,0;4.9872,10.0508,0;3.6179,11.1179,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.2447,12.1866,0;6.338,8.8788,0;2.8632,12.9813,0;3.8423,8.0931,0;3.4965,7.1542,0;5.1339,6.5509,0;4.8266,8.2697,0;4.1422,6.3831,0;5.4732,7.4977,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-1.735,2.0038,0;3.9967,10.1924,0;2.6259,11.2553,0;2.6125,1.5125,0;5.361,9.1233,0;2.6242,5.5125,0;4.3535,1.4968,0;1.2539,12.3226,0;7.1047,9.5208,0;3.863,12.8448,0;6.4072,7.8741,0;-.4326,-.2506,0;.8712,-.9993,0;5.5421,12.1723,0;6.1009,10.7729,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.0161,13.4573,0;2.4211,13.2149,0;3.8419,8.5931,0;3.35,8.1807,0;3.0642,7.4054,0;3.1743,6.7718,0;5.1324,6.0509,0;5.6264,6.4646,0;4.6561,7.7997,0;4.311,5.9124,0;5.8335,7.1511,0;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;2.3194,10.8603,0;2.1919,5.7637,0;

Duplicates CHEMBL5199405_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.sdf

Formula	C₂₇H₂₆N₆O₅
MW	514.54
InChIKey	HFTMKXPVVROZLB-VJSLDGLSNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	4
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	1.7
logP	3.11918
PSA	138.58
MR	144.165
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.4331
PM7_Total_Energy_ev	-6259.8178
PM7_Electronic_Energy_ev	-56418.42222
PM7_Dipole_Debye	2.94681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.622
PM7_COSMO_Area_square_ang	501.57
PM7_COSMO_Volue_cubic_ang	586.51
PM7_Electron_Affinity_ev	1.622
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.247
PM7_Global_Hardness_ev	3.6235
PM7_Global_Softness_ev	0.27597626604112047
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.905875
PM7_Electrophilicity_ev	3.7967807713536637
OPENEYE_Name	1-[3-[[(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]propyl]-2-oxo-quinoline-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)n(c(=O)cc2)CCCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6
Canonical_SMILES	N#Cc1ccc2c(c1)n(CCCN[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)/f/h31H
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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,1.5063,0;;.8707,-.4993,0;5.2343,11.7783,0;5.606,10.8437,0;.8707,1.5185,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;4.2363,11.9126,0;4.9872,10.0508,0;3.6179,11.1179,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.2447,12.1866,0;6.338,8.8788,0;2.8632,12.9813,0;3.8423,8.0931,0;3.4965,7.1542,0;5.1339,6.5509,0;4.8266,8.2697,0;4.1422,6.3831,0;5.4732,7.4977,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;-1.735,2.0038,0;3.9967,10.1924,0;2.6259,11.2553,0;2.6125,1.5125,0;5.361,9.1233,0;2.6242,5.5125,0;4.3535,1.4968,0;1.2539,12.3226,0;7.1047,9.5208,0;3.863,12.8448,0;6.4072,7.8741,0;-.4326,-.2506,0;.8712,-.9993,0;5.5421,12.1723,0;6.1009,10.7729,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;3.0161,13.4573,0;2.4211,13.2149,0;3.8419,8.5931,0;3.35,8.1807,0;3.0642,7.4054,0;3.1743,6.7718,0;5.1324,6.0509,0;5.6264,6.4646,0;4.6561,7.7997,0;4.311,5.9124,0;5.8335,7.1511,0;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;2.3194,10.8603,0;2.1919,5.7637,0;
Duplicates	CHEMBL5199405_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199405_p0.sdf