CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00844_p7 (959)

Formula C₂₁H₂₈NO₄

MW 358.46

InChIKey NETZHAKZCGBWSS-MLDFRWSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.8594

PSA 74.36

MR 102.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.40718

PM7_Total_Energy_ev -4317.9604

PM7_Electronic_Energy_ev -39514.6103

PM7_Dipole_Debye 7.23751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.55

PM7_LUMO_Energy_ev -3.339

PM7_COSMO_Area_square_ang 333.34

PM7_COSMO_Volue_cubic_ang 421.77

PM7_Electron_Affinity_ev 3.339

PM7_Ionization_Energy_ev 11.55

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -7.4445

PM7_Electronigativity_ev 7.4445

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 6.749553069053708

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclobutylmethyl)-2,3,4,5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},7,9-triol

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CCC6)C(O2)C(CC5)O)O)O

Canonical_SMILES O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CCC2)ccc1O)O

InChI 1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/fC21H28NO4/h22H/q+1

InChI_3D 1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1

AuxInfo 1/1/N:8,9,10,1,2,11,12,13,14,7,21,15,3,6,18,16,4,5,17,19,20,22,24,25,26,23/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;;s13;s9s10;s7;;s11s17;s4s13s17;s12s16s19;s15;s14s16s21;s5s17;s6;s18;s20;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s24;s25;s26;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;4.643,-7.6678,0;4.0085,-6.8949,0;5.4159,-7.0333,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;4.9602,-8.0543,0;4.2565,-7.9851,0;3.6221,-7.2121,0;3.6913,-6.5084,0;5.8024,-6.7161,0;5.7332,-7.4198,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.1679,-5.9432,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;4.0576,-4.5905,0;3.2847,-5.225,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates DB00844_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.sdf

Formula	C₂₁H₂₈NO₄
MW	358.46
InChIKey	NETZHAKZCGBWSS-MLDFRWSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.8594
PSA	74.36
MR	102.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.40718
PM7_Total_Energy_ev	-4317.9604
PM7_Electronic_Energy_ev	-39514.6103
PM7_Dipole_Debye	7.23751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.55
PM7_LUMO_Energy_ev	-3.339
PM7_COSMO_Area_square_ang	333.34
PM7_COSMO_Volue_cubic_ang	421.77
PM7_Electron_Affinity_ev	3.339
PM7_Ionization_Energy_ev	11.55
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-7.4445
PM7_Electronigativity_ev	7.4445
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	6.749553069053708
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{S},7~{a}~{R},12~{b}~{S})-3-(cyclobutylmethyl)-2,3,4,5,6,7,7~{a},13-octahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4~{a},7,9-triol
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CCC6)C(O2)C(CC5)O)O)O
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CCC2)ccc1O)O
InChI	1/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/fC21H28NO4/h22H/q+1
InChI_3D	1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1
AuxInfo	1/1/N:8,9,10,1,2,11,12,13,14,7,21,15,3,6,18,16,4,5,17,19,20,22,24,25,26,23/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;s8;;s11;;s13;s9s10;s7;;s11s17;s4s13s17;s12s16s19;s15;s14s16s21;s5s17;s6;s18;s20;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s24;s25;s26;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;1.7083,-2.0368,0;4.643,-7.6678,0;4.0085,-6.8949,0;5.4159,-7.0333,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;4.7815,-6.2604,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.9106,-4.5359,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.5059,-6.1815,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;4.9602,-8.0543,0;4.2565,-7.9851,0;3.6221,-7.2121,0;3.6913,-6.5084,0;5.8024,-6.7161,0;5.7332,-7.4198,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;5.1679,-5.9432,0;1.2653,-2.7871,0;-1.3825,-3.695,0;-1.4031,-4.4496,0;4.0576,-4.5905,0;3.2847,-5.225,0;-2.1784,-.2165,0;-1.9981,-6.2693,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	DB00844_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00844_p7.sdf