CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194618_p7 (2537245)

Formula C₂₄H₂₆N₇O₆

MW 508.51

InChIKey NVUVYQWGQSXVRH-UFGYLOTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.38

logP 0.2389

PSA 154.38

MR 137.983

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.40206

PM7_Total_Energy_ev -6366.19287

PM7_Electronic_Energy_ev -57104.64987

PM7_Dipole_Debye 9.7762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.88

PM7_LUMO_Energy_ev -4.061

PM7_COSMO_Area_square_ang 484.09

PM7_COSMO_Volue_cubic_ang 569.03

PM7_Electron_Affinity_ev 4.061

PM7_Ionization_Energy_ev 10.88

PM7_Energy_Gap_ev 6.819

PM7_Global_Hardness_ev 3.4095

PM7_Global_Softness_ev 0.2932981375568265

PM7_Chemical_Potential_ev -7.4705

PM7_Electronigativity_ev 7.4705

PM7_Back_Donation_Energy_ev -0.852375

PM7_Electrophilicity_ev 8.184245527203402

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]-[2-(6-methoxy-3-oxo-pyrido[2,3-b]pyrazin-4-yl)ethyl]ammonium

SMILES c1cc(nc2c1ncc(=O)n2CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC

Canonical_SMILES COc1ccc2c(n1)n(CC[NH2+][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)/p+1/fC24H26N7O6/h25,28H/q+1

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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.8679,-.4978,0;6.7158,9.9047,0;5.7205,9.7596,0;;1.7371,0,0;7.3309,9.1075,0;5.343,8.8274,0;1.7358,1.0057,0;6.9516,8.1747,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;8.5636,7.5193,0;3.6527,9.4116,0;8.9428,8.4522,0;4.2196,6.8572,0;3.5791,6.0884,0;2.2383,7.2052,0;3.8806,7.7981,0;2.5885,6.2624,0;2.8888,7.9722,0;-.8704,2.5032,0;2.5985,2.5124,0;2.5959,3.5124,0;5.9607,8.0402,0;.8679,1.5135,0;2.6038,-.4989,0;7.5665,7.3841,0;2.6012,1.5124,0;4.3528,8.6876,0;2.5932,4.5124,0;4.3394,1.5081,0;9.1766,6.7292,0;3.8256,10.3965,0;8.3249,9.25,0;2.748,8.9694,0;-.8675,1.5032,0;.8677,-.9978,0;6.9033,10.3682,0;5.4118,10.1529,0;-.4327,-.2506,0;3.9078,-.2479,0;9.2787,8.8226,0;9.3661,8.1861,0;4.6528,7.1068,0;4.5415,6.4746,0;4.0128,5.8396,0;3.4089,5.6183,0;1.8059,6.954,0;1.9174,7.5886,0;3.5587,7.4154,0;2.0965,6.1733,0;2.4084,8.1111,0;-.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;7.3775,6.9212,0;3.0932,4.5137,0;2.0932,4.5111,0;

Duplicates CHEMBL5194618_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.sdf

Formula	C₂₄H₂₆N₇O₆
MW	508.51
InChIKey	NVUVYQWGQSXVRH-UFGYLOTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.38
logP	0.2389
PSA	154.38
MR	137.983
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.40206
PM7_Total_Energy_ev	-6366.19287
PM7_Electronic_Energy_ev	-57104.64987
PM7_Dipole_Debye	9.7762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.88
PM7_LUMO_Energy_ev	-4.061
PM7_COSMO_Area_square_ang	484.09
PM7_COSMO_Volue_cubic_ang	569.03
PM7_Electron_Affinity_ev	4.061
PM7_Ionization_Energy_ev	10.88
PM7_Energy_Gap_ev	6.819
PM7_Global_Hardness_ev	3.4095
PM7_Global_Softness_ev	0.2932981375568265
PM7_Chemical_Potential_ev	-7.4705
PM7_Electronigativity_ev	7.4705
PM7_Back_Donation_Energy_ev	-0.852375
PM7_Electrophilicity_ev	8.184245527203402
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]-[2-(6-methoxy-3-oxo-pyrido[2,3-b]pyrazin-4-yl)ethyl]ammonium
SMILES	c1cc(nc2c1ncc(=O)n2CC[NH2+]C3CCC4C(C3)OC(=O)N4c5ccc6c(n5)NC(=O)CO6)OC
Canonical_SMILES	COc1ccc2c(n1)n(CC[NH2+][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)/p+1/fC24H26N7O6/h25,28H/q+1
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)/p+1/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:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.8679,-.4978,0;6.7158,9.9047,0;5.7205,9.7596,0;;1.7371,0,0;7.3309,9.1075,0;5.343,8.8274,0;1.7358,1.0057,0;6.9516,8.1747,0;0,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;8.5636,7.5193,0;3.6527,9.4116,0;8.9428,8.4522,0;4.2196,6.8572,0;3.5791,6.0884,0;2.2383,7.2052,0;3.8806,7.7981,0;2.5885,6.2624,0;2.8888,7.9722,0;-.8704,2.5032,0;2.5985,2.5124,0;2.5959,3.5124,0;5.9607,8.0402,0;.8679,1.5135,0;2.6038,-.4989,0;7.5665,7.3841,0;2.6012,1.5124,0;4.3528,8.6876,0;2.5932,4.5124,0;4.3394,1.5081,0;9.1766,6.7292,0;3.8256,10.3965,0;8.3249,9.25,0;2.748,8.9694,0;-.8675,1.5032,0;.8677,-.9978,0;6.9033,10.3682,0;5.4118,10.1529,0;-.4327,-.2506,0;3.9078,-.2479,0;9.2787,8.8226,0;9.3661,8.1861,0;4.6528,7.1068,0;4.5415,6.4746,0;4.0128,5.8396,0;3.4089,5.6183,0;1.8059,6.954,0;1.9174,7.5886,0;3.5587,7.4154,0;2.0965,6.1733,0;2.4084,8.1111,0;-.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;7.3775,6.9212,0;3.0932,4.5137,0;2.0932,4.5111,0;
Duplicates	CHEMBL5194618_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194618_p7.sdf