CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01030_p7 (1205)

Formula C₂₃H₂₄N₃O₅

MW 422.46

InChIKey UCFGDBYHRUNTLO-LDXJDQCFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.4297

PSA 106.09

MR 116.072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.20137

PM7_Total_Energy_ev -5176.73964

PM7_Electronic_Energy_ev -44520.40587

PM7_Dipole_Debye 29.25291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.278

PM7_LUMO_Energy_ev -4.771

PM7_COSMO_Area_square_ang 408.89

PM7_COSMO_Volue_cubic_ang 482.81

PM7_Electron_Affinity_ev 4.771

PM7_Ionization_Energy_ev 11.278

PM7_Energy_Gap_ev 6.507

PM7_Global_Hardness_ev 3.2535

PM7_Global_Softness_ev 0.3073613032119256

PM7_Chemical_Potential_ev -8.0245

PM7_Electronigativity_ev 8.0245

PM7_Back_Donation_Energy_ev -0.813375

PM7_Electrophilicity_ev 9.895896765022284

OPENEYE_Name [(19~{S})-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-yl]methyl-dimethyl-ammonium

SMILES c1cc(c(c2c1nc-3c(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)C[NH+](C)C)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)C[NH+](C)C)O

InChI 1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/fC23H24N3O5/h25H/q+1

InChI_3D 1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1

AuxInfo 1/1/N:19,20,21,23,1,2,3,10,16,22,17,5,4,6,13,12,7,11,8,9,14,15,18,24,26,25,30,27,28,31,29/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;s1s4;s2d6;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;;s6;s18s19;d7s9;s11s14s16;s20s21s22;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s26;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;.8682,.5035,0;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;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;-.1401,3.2505,0;.8568,4.2535,0;.8629,2.2535,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;.8599,3.2535,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;-.8662,.4998,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;2.6046,1.0096,0;6.0942,-1.9884,0;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;-.1386,2.7505,0;-.1417,3.7505,0;-.6401,3.2489,0;.3568,4.252,0;1.3568,4.255,0;.8553,4.7535,0;.3629,2.252,0;1.3629,2.255,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;7.3711,-2.7204,0;1.3599,3.255,0;

Duplicates DB01030_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.sdf

Formula	C₂₃H₂₄N₃O₅
MW	422.46
InChIKey	UCFGDBYHRUNTLO-LDXJDQCFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.4297
PSA	106.09
MR	116.072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.20137
PM7_Total_Energy_ev	-5176.73964
PM7_Electronic_Energy_ev	-44520.40587
PM7_Dipole_Debye	29.25291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.278
PM7_LUMO_Energy_ev	-4.771
PM7_COSMO_Area_square_ang	408.89
PM7_COSMO_Volue_cubic_ang	482.81
PM7_Electron_Affinity_ev	4.771
PM7_Ionization_Energy_ev	11.278
PM7_Energy_Gap_ev	6.507
PM7_Global_Hardness_ev	3.2535
PM7_Global_Softness_ev	0.3073613032119256
PM7_Chemical_Potential_ev	-8.0245
PM7_Electronigativity_ev	8.0245
PM7_Back_Donation_Energy_ev	-0.813375
PM7_Electrophilicity_ev	9.895896765022284
OPENEYE_Name	[(19~{S})-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-8-yl]methyl-dimethyl-ammonium
SMILES	c1cc(c(c2c1nc-3c(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)C[NH+](C)C)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)C[NH+](C)C)O
InChI	1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/fC23H24N3O5/h25H/q+1
InChI_3D	1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1
AuxInfo	1/1/N:19,20,21,23,1,2,3,10,16,22,17,5,4,6,13,12,7,11,8,9,14,15,18,24,26,25,30,27,28,31,29/E:(2,3)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;s1s4;s2d6;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;;s6;s18s19;d7s9;s11s14s16;s20s21s22;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;s26;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;.8682,.5035,0;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;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;-.1401,3.2505,0;.8568,4.2535,0;.8629,2.2535,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;.8599,3.2535,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;-.8662,.4998,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;2.6046,1.0096,0;6.0942,-1.9884,0;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;-.1386,2.7505,0;-.1417,3.7505,0;-.6401,3.2489,0;.3568,4.252,0;1.3568,4.255,0;.8553,4.7535,0;.3629,2.252,0;1.3629,2.255,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;7.3711,-2.7204,0;1.3599,3.255,0;
Duplicates	DB01030_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p7.sdf