CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01573_p0 (1798)

Formula C₂₄H₂₅NO₃

MW 375.47

InChIKey RDJGWRFTDZZXSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.0094

PSA 41.93

MR 111.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.38771

PM7_Total_Energy_ev -4355.5918

PM7_Electronic_Energy_ev -38992.98097

PM7_Dipole_Debye 3.28939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev 0.265

PM7_COSMO_Area_square_ang 372.18

PM7_COSMO_Volue_cubic_ang 447.18

PM7_Electron_Affinity_ev -0.265

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.002

PM7_Electronigativity_ev 4.002

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 1.8767288493086478

OPENEYE_Name (3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-benzyloxy-3-methyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol

SMILES c1ccc(cc1)COc2ccc3c4c2OC5C46CCN(C(C3)C6C=CC5O)C

Canonical_SMILES CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCc1ccccc1

InChI 1/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3

InChI_3D 1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1

AuxInfo 1/0/N:23,1,2,3,5,6,4,13,14,7,16,17,15,24,10,8,18,20,19,12,9,11,21,22,25,27,28,26/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s9;s7d11;;d13;s8;;s16;s13;s14;s15s18;s19;s9s16s18s21;;s10;s17s20s23;s11s21;s19;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s27;/rC:-5.2503,-1.9155,0;-5.2348,-.9156,0;-4.395,-2.4339,0;.8648,-.5226,0;-4.3552,-.4291,0;-3.5154,-1.9473,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-3.491,-.9425,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.2508,-5.4763,0;-1.7409,.0255,0;-5.6878,-2.1575,0;-5.6635,-.6583,0;-4.4049,-2.9338,0;1.3024,-.2807,0;-4.3475,.0708,0;-3.0878,-2.2065,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;

Duplicates DB01573_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.sdf

Formula	C₂₄H₂₅NO₃
MW	375.47
InChIKey	RDJGWRFTDZZXSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.0094
PSA	41.93
MR	111.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.38771
PM7_Total_Energy_ev	-4355.5918
PM7_Electronic_Energy_ev	-38992.98097
PM7_Dipole_Debye	3.28939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	0.265
PM7_COSMO_Area_square_ang	372.18
PM7_COSMO_Volue_cubic_ang	447.18
PM7_Electron_Affinity_ev	-0.265
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.002
PM7_Electronigativity_ev	4.002
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	1.8767288493086478
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-benzyloxy-3-methyl-2,4,4~{a},7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
SMILES	c1ccc(cc1)COc2ccc3c4c2OC5C46CCN(C(C3)C6C=CC5O)C
Canonical_SMILES	CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)OCc1ccccc1
InChI	1/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3
InChI_3D	1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1
AuxInfo	1/0/N:23,1,2,3,5,6,4,13,14,7,16,17,15,24,10,8,18,20,19,12,9,11,21,22,25,27,28,26/E:(3,4)(5,6)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d8;d5s6;s9;s7d11;;d13;s8;;s16;s13;s14;s15s18;s19;s9s16s18s21;;s10;s17s20s23;s11s21;s19;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s27;/rC:-5.2503,-1.9155,0;-5.2348,-.9156,0;-4.395,-2.4339,0;.8648,-.5226,0;-4.3552,-.4291,0;-3.5154,-1.9473,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-3.491,-.9425,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.2508,-5.4763,0;-1.7409,.0255,0;-5.6878,-2.1575,0;-5.6635,-.6583,0;-4.4049,-2.9338,0;1.3024,-.2807,0;-4.3475,.0708,0;-3.0878,-2.2065,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;2.1314,-2.7973,0;-1.3825,-3.695,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;
Duplicates	DB01573_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p0.sdf