CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01573_p7 (1799)

Formula C₂₄H₂₆NO₃

MW 376.47

InChIKey RDJGWRFTDZZXSM-SAQRQOICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2236

PSA 43.13

MR 112.19

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.75019

PM7_Total_Energy_ev -4362.74632

PM7_Electronic_Energy_ev -39434.85799

PM7_Dipole_Debye 19.20821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.265

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 370.62

PM7_COSMO_Volue_cubic_ang 453.73

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 11.265

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -7.46

PM7_Electronigativity_ev 7.46

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 7.312956636005256

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

SMILES c1ccc(cc1)COc2ccc3c4c2OC5C46CC[NH+](C(C3)C6C=CC5O)C

Canonical_SMILES O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OCc1ccccc1

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/p+1/fC24H26NO3/h25H/q+1

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/p+1/t17-,18+,19-,23-,24-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.7006,-2.2272,0;-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;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;2.878,-3.9416,0;

Duplicates DB01573_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.sdf

Formula	C₂₄H₂₆NO₃
MW	376.47
InChIKey	RDJGWRFTDZZXSM-SAQRQOICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2236
PSA	43.13
MR	112.19
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.75019
PM7_Total_Energy_ev	-4362.74632
PM7_Electronic_Energy_ev	-39434.85799
PM7_Dipole_Debye	19.20821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.265
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	370.62
PM7_COSMO_Volue_cubic_ang	453.73
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	11.265
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-7.46
PM7_Electronigativity_ev	7.46
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	7.312956636005256
OPENEYE_Name	(3~{S},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-9-benzyloxy-3-methyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-ol
SMILES	c1ccc(cc1)COc2ccc3c4c2OC5C46CC[NH+](C(C3)C6C=CC5O)C
Canonical_SMILES	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)C)ccc1OCc1ccccc1
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/p+1/fC24H26NO3/h25H/q+1
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/p+1/t17-,18+,19-,23-,24-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;3.7006,-2.2272,0;-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;1.2653,-2.7871,0;-1.3825,-3.695,0;3.3212,-1.9015,0;4.0263,-1.8478,0;4.08,-2.5529,0;-2.858,-.021,0;-2.374,-.896,0;-1.743,-5.5641,0;2.878,-3.9416,0;
Duplicates	DB01573_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01573_p7.sdf