CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194618_p0 (2537244)

Formula C₂₄H₂₅N₇O₆

MW 507.51

InChIKey NVUVYQWGQSXVRH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.38

logP 1.656

PSA 149.8

MR 136.725

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.16209

PM7_Total_Energy_ev -6359.27191

PM7_Electronic_Energy_ev -56716.3111

PM7_Dipole_Debye 2.43512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 481.08

PM7_COSMO_Volue_cubic_ang 565.16

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.634

PM7_Global_Hardness_ev 3.817

PM7_Global_Softness_ev 0.26198585276395076

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.95425

PM7_Electrophilicity_ev 3.444640293424155

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

SMILES c1cc(nc2c1ncc(=O)n2CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC

Canonical_SMILES COc1ccc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cn2

InChI 1/C24H25N7O6/c1-35-20-7-3-14-23(29-20)30(21(33)11-26-14)9-8-25-13-2-4-15-17(10-13)37-24(34)31(15)18-6-5-16-22(27-18)28-19(32)12-36-16/h3,5-7,11,13,15,17,25H,2,4,8-10,12H2,1H3,(H,27,28,32)/f/h28H

InChI_3D 1S/C24H25N7O6/c1-35-20-7-3-14-23(29-20)30(21(33)11-26-14)9-8-25-13-2-4-15-17(10-13)37-24(34)31(15)18-6-5-16-22(27-18)28-19(32)12-36-16/h3,5-7,11,13,15,17,25H,2,4,8-10,12H2,1H3,(H,27,28,32)/t13-,15-,17-/m0/s1

AuxInfo 1/1/N:22,17,1,16,2,3,4,24,23,18,11,15,20,5,19,6,21,7,13,10,12,9,8,14,31,27,25,28,26,29,30,33,32,34,37,35,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;;s11;;;s13;;s16;;s16;s17s18;s18s19;;;s23;d7s9;s8d10;s5d11;s9s13;s8s12s23;s7s14s19;s20s24;d12;d13;d14;s6s15;s14s21;s10s22;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:.8679,-.4978,0;5.1683,10.7927,0;5.5452,9.8602,0;;1.7371,0,0;4.1695,10.9214,0;4.9309,9.0639,0;1.7358,1.0057,0;3.5556,10.1233,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.1764,11.1843,0;6.2882,7.8994,0;2.7905,11.9824,0;3.7969,7.0998,0;3.4563,6.1589,0;5.0971,5.5648,0;4.7802,7.2819,0;4.1064,5.3914,0;5.431,6.5135,0;-.8704,2.5032,0;2.5985,2.5124,0;2.5959,3.5124,0;3.9396,9.1999,0;.8679,1.5135,0;2.6038,-.4989,0;2.5628,10.2552,0;2.6012,1.5124,0;5.3098,8.1385,0;2.5932,4.5124,0;4.3394,1.5081,0;1.1849,11.3147,0;7.0513,8.5457,0;3.791,11.8515,0;6.363,6.8952,0;-.8675,1.5032,0;.8677,-.9978,0;5.4738,11.1884,0;6.0405,9.7921,0;-.4327,-.2506,0;3.9078,-.2479,0;2.9408,12.4593,0;2.3471,12.2135,0;3.7937,7.5998,0;3.3041,7.1846,0;3.0226,6.4077,0;3.1363,5.7747,0;5.0984,5.0648,0;5.59,5.4813,0;4.6123,6.8109,0;4.2777,4.9217,0;5.7934,6.1689,0;-.3704,2.5046,0;-1.3704,2.5017,0;-.8718,3.0032,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0959,3.5111,0;3.0959,3.5137,0;2.2585,9.8584,0;2.1595,4.7612,0;

Duplicates CHEMBL5194618_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.sdf

Formula	C₂₄H₂₅N₇O₆
MW	507.51
InChIKey	NVUVYQWGQSXVRH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.38
logP	1.656
PSA	149.8
MR	136.725
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.16209
PM7_Total_Energy_ev	-6359.27191
PM7_Electronic_Energy_ev	-56716.3111
PM7_Dipole_Debye	2.43512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	481.08
PM7_COSMO_Volue_cubic_ang	565.16
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.634
PM7_Global_Hardness_ev	3.817
PM7_Global_Softness_ev	0.26198585276395076
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.95425
PM7_Electrophilicity_ev	3.444640293424155
OPENEYE_Name	6-[(3~{a}~{S},6~{S},7~{a}~{S})-6-[2-(6-methoxy-3-oxo-pyrido[2,3-b]pyrazin-4-yl)ethylamino]-2-oxo-3~{a},4,5,6,7,7~{a}-hexahydro-1,3-benzoxazol-3-yl]-4~{H}-pyrido[3,2-b][1,4]oxazin-3-one
SMILES	c1cc(nc2c1ncc(=O)n2CCNC3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC
Canonical_SMILES	COc1ccc2c(n1)n(CCN[C@H]1CC[C@H]3[C@H](C1)OC(=O)N3c1ccc3c(n1)NC(=O)CO3)c(=O)cn2
InChI	1/C24H25N7O6/c1-35-20-7-3-14-23(29-20)30(21(33)11-26-14)9-8-25-13-2-4-15-17(10-13)37-24(34)31(15)18-6-5-16-22(27-18)28-19(32)12-36-16/h3,5-7,11,13,15,17,25H,2,4,8-10,12H2,1H3,(H,27,28,32)/f/h28H
InChI_3D	1S/C24H25N7O6/c1-35-20-7-3-14-23(29-20)30(21(33)11-26-14)9-8-25-13-2-4-15-17(10-13)37-24(34)31(15)18-6-5-16-22(27-18)28-19(32)12-36-16/h3,5-7,11,13,15,17,25H,2,4,8-10,12H2,1H3,(H,27,28,32)/t13-,15-,17-/m0/s1
AuxInfo	1/1/N:22,17,1,16,2,3,4,24,23,18,11,15,20,5,19,6,21,7,13,10,12,9,8,14,31,27,25,28,26,29,30,33,32,34,37,35,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;d5;d6;s4;;s11;;;s13;;s16;;s16;s17s18;s18s19;;;s23;d7s9;s8d10;s5d11;s9s13;s8s12s23;s7s14s19;s20s24;d12;d13;d14;s6s15;s14s21;s10s22;s1;s2;s3;s4;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:.8679,-.4978,0;5.1683,10.7927,0;5.5452,9.8602,0;;1.7371,0,0;4.1695,10.9214,0;4.9309,9.0639,0;1.7358,1.0057,0;3.5556,10.1233,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.1764,11.1843,0;6.2882,7.8994,0;2.7905,11.9824,0;3.7969,7.0998,0;3.4563,6.1589,0;5.0971,5.5648,0;4.7802,7.2819,0;4.1064,5.3914,0;5.431,6.5135,0;-.8704,2.5032,0;2.5985,2.5124,0;2.5959,3.5124,0;3.9396,9.1999,0;.8679,1.5135,0;2.6038,-.4989,0;2.5628,10.2552,0;2.6012,1.5124,0;5.3098,8.1385,0;2.5932,4.5124,0;4.3394,1.5081,0;1.1849,11.3147,0;7.0513,8.5457,0;3.791,11.8515,0;6.363,6.8952,0;-.8675,1.5032,0;.8677,-.9978,0;5.4738,11.1884,0;6.0405,9.7921,0;-.4327,-.2506,0;3.9078,-.2479,0;2.9408,12.4593,0;2.3471,12.2135,0;3.7937,7.5998,0;3.3041,7.1846,0;3.0226,6.4077,0;3.1363,5.7747,0;5.0984,5.0648,0;5.59,5.4813,0;4.6123,6.8109,0;4.2777,4.9217,0;5.7934,6.1689,0;-.3704,2.5046,0;-1.3704,2.5017,0;-.8718,3.0032,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0959,3.5111,0;3.0959,3.5137,0;2.2585,9.8584,0;2.1595,4.7612,0;
Duplicates	CHEMBL5194618_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p0.sdf