CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15268 (12351)

Formula C₂₃H₂₄N₃O₇P

MW 485.43

InChIKey HFYMDQMXVPJNTH-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 3.219

PSA 143.22

MR 128.143

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.33979

PM7_Total_Energy_ev -5952.50624

PM7_Electronic_Energy_ev -50465.83514

PM7_Dipole_Debye 8.39156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 460.11

PM7_COSMO_Volue_cubic_ang 539.95

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.114

PM7_Electronigativity_ev 5.114

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.2447885856079406

OPENEYE_Name [6-[(~{E})-3-[methyl-[(3-methylbenzofuran-2-yl)methyl]amino]-3-oxo-prop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate

SMILES c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)N(C(=O)CC4)COP(=O)(O)O)C)C

Canonical_SMILES O=C(N(Cc1oc2c(c1C)cccc2)C)/C=C/c1cnc2c(c1)CCC(=O)N2COP(=O)(O)O

InChI 1/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/f/h29-30H

InChI_3D 1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+

AuxInfo 1/1/N:20,21,1,2,3,4,15,18,16,19,5,6,22,23,10,8,9,7,11,12,17,14,13,24,26,25,28,27,29,31,32,33,30,34/E:(29,30,31)/F:20,21,1,2,3,4,15,18,16,19,5,6,22,23,10,8,9,7,11,12,17,14,13,24,26,25,28,27,31,32,29,33,30,34/E:(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;s7;d4s7;d10;d9;;s8;w15;s16;s9;s14s18;s10;;s12;;d6s13;s13s14s23;s17s21s22;d14;d17;;s11s12;;;s23;d29s31s32s33;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;/rC:-6.5531,-5.2177,0;-6.0489,-6.088,0;-6.0516,-4.3518,0;-5.0432,-6.0924,0;.8707,-.4993,0;0,1.0089,0;-5.0516,-4.3464,0;;1.7371,0,0;-4.3789,-3.5968,0;-4.5468,-5.2177,0;-3.4582,-4.0051,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.7291,-2.0025,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.5884,-2.619,0;-.8609,-3.5013,0;-2.5929,-3.5038,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-1.7277,-3.0025,0;4.3535,1.4968,0;-2.5959,-1.5038,0;2.6242,5.5125,0;-3.5621,-5.0067,0;3.6212,4.5096,0;1.6212,4.5154,0;2.6183,3.5125,0;2.6212,4.5125,0;-7.0531,-5.2177,0;-6.2995,-6.5206,0;-6.3025,-3.9193,0;-4.7925,-6.525,0;.8712,-.9993,0;-.4338,1.2576,0;-1.2987,-.2519,0;-.4304,-1.7506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.0995,-2.5143,0;-5.0773,-2.7237,0;-4.6931,-2.1301,0;-.6115,-3.0679,0;-1.1103,-3.9346,0;-.4275,-3.7506,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;2.1154,2.514,0;3.1154,2.511,0;3.8725,4.9419,0;1.37,4.0831,0;

Duplicates DB15268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.sdf

Formula	C₂₃H₂₄N₃O₇P
MW	485.43
InChIKey	HFYMDQMXVPJNTH-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	3.219
PSA	143.22
MR	128.143
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.33979
PM7_Total_Energy_ev	-5952.50624
PM7_Electronic_Energy_ev	-50465.83514
PM7_Dipole_Debye	8.39156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	460.11
PM7_COSMO_Volue_cubic_ang	539.95
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.114
PM7_Electronigativity_ev	5.114
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.2447885856079406
OPENEYE_Name	[6-[(~{E})-3-[methyl-[(3-methylbenzofuran-2-yl)methyl]amino]-3-oxo-prop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate
SMILES	c1ccc2c(c1)c(c(o2)CN(C(=O)C=Cc3cc4c(nc3)N(C(=O)CC4)COP(=O)(O)O)C)C
Canonical_SMILES	O=C(N(Cc1oc2c(c1C)cccc2)C)/C=C/c1cnc2c(c1)CCC(=O)N2COP(=O)(O)O
InChI	1/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/f/h29-30H
InChI_3D	1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+
AuxInfo	1/1/N:20,21,1,2,3,4,15,18,16,19,5,6,22,23,10,8,9,7,11,12,17,14,13,24,26,25,28,27,29,31,32,33,30,34/E:(29,30,31)/F:20,21,1,2,3,4,15,18,16,19,5,6,22,23,10,8,9,7,11,12,17,14,13,24,26,25,28,27,31,32,29,33,30,34/E:(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s5;s7;d4s7;d10;d9;;s8;w15;s16;s9;s14s18;s10;;s12;;d6s13;s13s14s23;s17s21s22;d14;d17;;s11s12;;;s23;d29s31s32s33;s1;s2;s3;s4;s5;s6;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s32;/rC:-6.5531,-5.2177,0;-6.0489,-6.088,0;-6.0516,-4.3518,0;-5.0432,-6.0924,0;.8707,-.4993,0;0,1.0089,0;-5.0516,-4.3464,0;;1.7371,0,0;-4.3789,-3.5968,0;-4.5468,-5.2177,0;-3.4582,-4.0051,0;1.7414,1.0089,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8638,-1.5013,0;-1.7291,-2.0025,0;2.6039,-.5053,0;3.4805,-.0073,0;-4.5884,-2.619,0;-.8609,-3.5013,0;-2.5929,-3.5038,0;2.6154,2.5125,0;.8707,1.5185,0;2.6125,1.5125,0;-1.7277,-3.0025,0;4.3535,1.4968,0;-2.5959,-1.5038,0;2.6242,5.5125,0;-3.5621,-5.0067,0;3.6212,4.5096,0;1.6212,4.5154,0;2.6183,3.5125,0;2.6212,4.5125,0;-7.0531,-5.2177,0;-6.2995,-6.5206,0;-6.3025,-3.9193,0;-4.7925,-6.525,0;.8712,-.9993,0;-.4338,1.2576,0;-1.2987,-.2519,0;-.4304,-1.7506,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-4.0995,-2.5143,0;-5.0773,-2.7237,0;-4.6931,-2.1301,0;-.6115,-3.0679,0;-1.1103,-3.9346,0;-.4275,-3.7506,0;-2.8436,-3.0712,0;-2.3423,-3.9365,0;2.1154,2.514,0;3.1154,2.511,0;3.8725,4.9419,0;1.37,4.0831,0;
Duplicates	DB15268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15268.sdf