CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06800 (6119)

Formula C₂₁H₂₆NO₄

MW 356.44

InChIKey JVLBPIPGETUEET-FDTRBRTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.6288

PSA 66.76

MR 101.154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.79543

PM7_Total_Energy_ev -4289.79702

PM7_Electronic_Energy_ev -38978.67628

PM7_Dipole_Debye 12.44002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.551

PM7_LUMO_Energy_ev -3.683

PM7_COSMO_Area_square_ang 330.6

PM7_COSMO_Volue_cubic_ang 423.4

PM7_Electron_Affinity_ev 3.683

PM7_Ionization_Energy_ev 11.551

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 7.374007244534825

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-3-methyl-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

SMILES c1cc(c2c3c1CC4C5(C3(CC[N+]4(C)CC6CC6)C(O2)C(=O)CC5)O)O

Canonical_SMILES O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@+](CC3)(C)CC2CC2)ccc1O)O

InChI 1/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/fC21H26NO4/h23H/q+1

InChI_3D 1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22-/m1/s1

AuxInfo 1/1/N:20,11,12,1,2,9,10,13,14,8,21,16,3,6,7,17,4,5,15,18,19,22,25,23,26,24/E:(2,3)/F:m/E:m/CRV:22+1,23-1/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;;s13;s7;s11s12;s8;s4s13s15;s10s17s18;;s16;s14s17s20s21;d7;s5s15;s6;s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.2121,-2.7963,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.2653,-2.7871,0;2.8327,-2.4706,0;3.5378,-2.4169,0;3.5915,-3.122,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;

Duplicates DB06800

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.sdf

Formula	C₂₁H₂₆NO₄
MW	356.44
InChIKey	JVLBPIPGETUEET-FDTRBRTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.6288
PSA	66.76
MR	101.154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.79543
PM7_Total_Energy_ev	-4289.79702
PM7_Electronic_Energy_ev	-38978.67628
PM7_Dipole_Debye	12.44002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.551
PM7_LUMO_Energy_ev	-3.683
PM7_COSMO_Area_square_ang	330.6
PM7_COSMO_Volue_cubic_ang	423.4
PM7_Electron_Affinity_ev	3.683
PM7_Ionization_Energy_ev	11.551
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	7.374007244534825
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-3-methyl-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CC[N+]4(C)CC6CC6)C(O2)C(=O)CC5)O)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@@+](CC3)(C)CC2CC2)ccc1O)O
InChI	1/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/fC21H26NO4/h23H/q+1
InChI_3D	1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22-/m1/s1
AuxInfo	1/1/N:20,11,12,1,2,9,10,13,14,8,21,16,3,6,7,17,4,5,15,18,19,22,25,23,26,24/E:(2,3)/F:m/E:m/CRV:22+1,23-1/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;;s13;s7;s11s12;s8;s4s13s15;s10s17s18;;s16;s14s17s20s21;d7;s5s15;s6;s19;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s20;s20;s20;s21;s21;s25;s26;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.2121,-2.7963,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.2173,-6.0154,0;1.2653,-2.7871,0;2.8327,-2.4706,0;3.5378,-2.4169,0;3.5915,-3.122,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;
Duplicates	DB06800
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06800.sdf