CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12124_p7 (9864)

Formula C₂₃H₂₃N₄O₅

MW 435.46

InChIKey IBTISPLPBBHVSU-XFRQSWIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 0.672

PSA 130.65

MR 118.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.0687

PM7_Total_Energy_ev -5347.12265

PM7_Electronic_Energy_ev -45828.2612

PM7_Dipole_Debye 38.22298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev -4.41

PM7_COSMO_Area_square_ang 429.85

PM7_COSMO_Volue_cubic_ang 488.14

PM7_Electron_Affinity_ev 4.41

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 6.458

PM7_Global_Hardness_ev 3.229

PM7_Global_Softness_ev 0.3096934035305048

PM7_Chemical_Potential_ev -7.639

PM7_Electronigativity_ev 7.639

PM7_Back_Donation_Energy_ev -0.80725

PM7_Electrophilicity_ev 9.035974140600805

OPENEYE_Name 2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxyethylammonium

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCC[NH3+]

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCC[NH3+]

InChI 1/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/p+1/fC23H23N4O5/h24H/q+1

InChI_3D 1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/p+1/b25-10+/t23-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,22,23,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,25,24,26,28,29,31,30,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;s19s20;;s22;s8d9;w16;s11s14s17;s22;d14;d15;s15s18;s19;s23s25;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s31;s27;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;5.1867,4.0234,0;4.3233,3.5188,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.05,4.528,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;3.46,3.0142,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;2.1676,1.7573,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;5.439,3.5917,0;4.9344,4.4551,0;4.071,3.9505,0;4.5756,3.0871,0;6.3023,4.0963,0;5.7977,4.9597,0;7.3711,-2.7204,0;6.4817,4.7803,0;

Duplicates DB12124_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.sdf

Formula	C₂₃H₂₃N₄O₅
MW	435.46
InChIKey	IBTISPLPBBHVSU-XFRQSWIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	0.672
PSA	130.65
MR	118.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.0687
PM7_Total_Energy_ev	-5347.12265
PM7_Electronic_Energy_ev	-45828.2612
PM7_Dipole_Debye	38.22298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	-4.41
PM7_COSMO_Area_square_ang	429.85
PM7_COSMO_Volue_cubic_ang	488.14
PM7_Electron_Affinity_ev	4.41
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	6.458
PM7_Global_Hardness_ev	3.229
PM7_Global_Softness_ev	0.3096934035305048
PM7_Chemical_Potential_ev	-7.639
PM7_Electronigativity_ev	7.639
PM7_Back_Donation_Energy_ev	-0.80725
PM7_Electrophilicity_ev	9.035974140600805
OPENEYE_Name	2-[(~{E})-[(19~{S})-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyleneamino]oxyethylammonium
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NOCC[NH3+]
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4c(c3Cn1c2=O)/C=N/OCC[NH3+]
InChI	1/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/p+1/fC23H23N4O5/h24H/q+1
InChI_3D	1S/C23H22N4O5/c1-2-23(30)17-9-19-20-15(11-27(19)21(28)16(17)12-31-22(23)29)14(10-25-32-8-7-24)13-5-3-4-6-18(13)26-20/h3-6,9-10,30H,2,7-8,11-12,24H2,1H3/p+1/b25-10+/t23-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,22,23,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,25,24,26,28,29,31,30,32/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;s19s20;;s22;s8d9;w16;s11s14s17;s22;d14;d15;s15s18;s19;s23s25;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s27;s27;s31;s27;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;5.1867,4.0234,0;4.3233,3.5188,0;2.6142,-1.5052,0;3.4653,2.0142,0;5.222,.0166,0;6.05,4.528,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;3.46,3.0142,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;2.1676,1.7573,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;5.439,3.5917,0;4.9344,4.4551,0;4.071,3.9505,0;4.5756,3.0871,0;6.3023,4.0963,0;5.7977,4.9597,0;7.3711,-2.7204,0;6.4817,4.7803,0;
Duplicates	DB12124_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12124_p7.sdf