CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16408_p0 (13028)

Formula C₂₈H₂₉N₃O₅

MW 487.55

InChIKey QYCXWOACFWMQFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.78208

PSA 108.07

MR 131.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.3871

PM7_Total_Energy_ev -5863.5206

PM7_Electronic_Energy_ev -59031.3234

PM7_Dipole_Debye 6.35305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 463.59

PM7_COSMO_Volue_cubic_ang 587.34

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.696

PM7_Electronigativity_ev 4.696

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.6575579657748856

OPENEYE_Name 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)C23C(C(C(C2(c4c(cc(nc4OC)OC)O3)O)O)CN(C)C)c5ccccc5

Canonical_SMILES COc1nc(OC)cc2c1[C@]1(O)[C@H](O)[C@@H]([C@H]([C@@]1(O2)c1ccc(cc1)C#N)c1ccccc1)CN(C)C

InChI 1/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3

InChI_3D 1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1

AuxInfo 1/0/N:24,25,26,27,2,3,4,7,8,5,6,9,10,11,1,28,12,13,14,20,16,17,19,15,21,18,23,22,29,30,31,33,34,35,36,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;s1s5d6;d7s8;s9d10;;d11s15;s11;d15;s13;s19;s20;s14s19;s15s21s22;;;;;s20;t1;d17s18;s24s25s28;s16s22;s21;s23;s17s26;s18s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:6.097,-3.3472,0;7.9803,1.221,0;7.5801,.3045,0;7.3913,2.0292,0;4.5135,-2.649,0;5.915,-1.6262,0;6.5809,.1951,0;6.3921,1.9198,0;3.9209,-1.837,0;5.3224,-.8142,0;.8635,-.5043,0;5.5075,-2.5395,0;5.9818,1.0022,0;4.3224,-.9155,0;1.7426,.9967,0;1.7415,-.0079,0;;.8736,1.5067,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;2.6984,1.3061,0;4.0517,5.172,0;5.7475,4.8194,0;-.8736,-1.4956,0;.0131,3.0099,0;4.5942,3.5271,0;6.6865,-4.155,0;.0051,1.0055,0;4.7978,4.5062,0;2.6967,-.3194,0;1.7645,2.9875,0;2.1093,2.1142,0;-.8685,-.4956,0;.8773,2.5067,0;8.4773,1.2754,0;7.8763,-.0983,0;7.5934,2.4865,0;4.3118,-3.1065,0;6.4122,-1.5736,0;6.3808,-.2631,0;6.0977,2.3239,0;3.424,-1.8918,0;5.5262,-.3576,0;.86,-1.0043,0;4.3483,.3232,0;4.7354,1.7637,0;3.4852,2.5768,0;3.7188,4.799,0;4.3846,5.5451,0;3.6787,5.505,0;5.5909,5.2942,0;5.9041,4.3446,0;6.2223,4.976,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;-.2385,2.5778,0;.2647,3.442,0;-.419,3.2614,0;4.1047,3.6289,0;5.0837,3.4253,0;1.7623,3.4875,0;1.6122,2.0611,0;

Duplicates DB16408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.sdf

Formula	C₂₈H₂₉N₃O₅
MW	487.55
InChIKey	QYCXWOACFWMQFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.78208
PSA	108.07
MR	131.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.3871
PM7_Total_Energy_ev	-5863.5206
PM7_Electronic_Energy_ev	-59031.3234
PM7_Dipole_Debye	6.35305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	463.59
PM7_COSMO_Volue_cubic_ang	587.34
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.696
PM7_Electronigativity_ev	4.696
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.6575579657748856
OPENEYE_Name	4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[(dimethylamino)methyl]-2,3-dihydroxy-10,12-dimethoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C23C(C(C(C2(c4c(cc(nc4OC)OC)O3)O)O)CN(C)C)c5ccccc5
Canonical_SMILES	COc1nc(OC)cc2c1[C@]1(O)[C@H](O)[C@@H]([C@H]([C@@]1(O2)c1ccc(cc1)C#N)c1ccccc1)CN(C)C
InChI	1/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
InChI_3D	1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3/t20-,23-,25-,27+,28+/m1/s1
AuxInfo	1/0/N:24,25,26,27,2,3,4,7,8,5,6,9,10,11,1,28,12,13,14,20,16,17,19,15,21,18,23,22,29,30,31,33,34,35,36,32/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s3;d4;d5;s6;;s1s5d6;d7s8;s9d10;;d11s15;s11;d15;s13;s19;s20;s14s19;s15s21s22;;;;;s20;t1;d17s18;s24s25s28;s16s22;s21;s23;s17s26;s18s27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;s34;/rC:6.097,-3.3472,0;7.9803,1.221,0;7.5801,.3045,0;7.3913,2.0292,0;4.5135,-2.649,0;5.915,-1.6262,0;6.5809,.1951,0;6.3921,1.9198,0;3.9209,-1.837,0;5.3224,-.8142,0;.8635,-.5043,0;5.5075,-2.5395,0;5.9818,1.0022,0;4.3224,-.9155,0;1.7426,.9967,0;1.7415,-.0079,0;;.8736,1.5067,0;4.2422,.8118,0;4.2379,1.8138,0;3.2838,2.1191,0;3.2908,.4981,0;2.6984,1.3061,0;4.0517,5.172,0;5.7475,4.8194,0;-.8736,-1.4956,0;.0131,3.0099,0;4.5942,3.5271,0;6.6865,-4.155,0;.0051,1.0055,0;4.7978,4.5062,0;2.6967,-.3194,0;1.7645,2.9875,0;2.1093,2.1142,0;-.8685,-.4956,0;.8773,2.5067,0;8.4773,1.2754,0;7.8763,-.0983,0;7.5934,2.4865,0;4.3118,-3.1065,0;6.4122,-1.5736,0;6.3808,-.2631,0;6.0977,2.3239,0;3.424,-1.8918,0;5.5262,-.3576,0;.86,-1.0043,0;4.3483,.3232,0;4.7354,1.7637,0;3.4852,2.5768,0;3.7188,4.799,0;4.3846,5.5451,0;3.6787,5.505,0;5.5909,5.2942,0;5.9041,4.3446,0;6.2223,4.976,0;-.3736,-1.4981,0;-1.3736,-1.4931,0;-.8761,-1.9956,0;-.2385,2.5778,0;.2647,3.442,0;-.419,3.2614,0;4.1047,3.6289,0;5.0837,3.4253,0;1.7623,3.4875,0;1.6122,2.0611,0;
Duplicates	DB16408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16408_p0.sdf