CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00704_p7 (780)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey DQCKKXVULJGBQN-QNTNWSCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 1.6775

PSA 71.2

MR 96.2525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.58598

PM7_Total_Energy_ev -4140.34961

PM7_Electronic_Energy_ev -36136.21542

PM7_Dipole_Debye 12.12562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.605

PM7_LUMO_Energy_ev -3.585

PM7_COSMO_Area_square_ang 323.03

PM7_COSMO_Volue_cubic_ang 401.08

PM7_Electron_Affinity_ev 3.585

PM7_Ionization_Energy_ev 11.605

PM7_Energy_Gap_ev 8.02

PM7_Global_Hardness_ev 4.01

PM7_Global_Softness_ev 0.24937655860349128

PM7_Chemical_Potential_ev -7.595

PM7_Electronigativity_ev 7.595

PM7_Back_Donation_Energy_ev -1.0025

PM7_Electrophilicity_ev 7.192521820448878

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

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

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

InChI 1/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:11,12,1,2,9,10,13,14,8,20,16,3,6,7,17,4,5,15,18,19,21,24,22,25,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;;s13;s7;s11s12;s8;s4s13s15;s10s17s18;s16;s14s17s20;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;s24;s25;s21;/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;3.6711,-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;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.8865,-3.1757,0;

Duplicates DB00704_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	DQCKKXVULJGBQN-QNTNWSCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	1.6775
PSA	71.2
MR	96.2525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.58598
PM7_Total_Energy_ev	-4140.34961
PM7_Electronic_Energy_ev	-36136.21542
PM7_Dipole_Debye	12.12562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.605
PM7_LUMO_Energy_ev	-3.585
PM7_COSMO_Area_square_ang	323.03
PM7_COSMO_Volue_cubic_ang	401.08
PM7_Electron_Affinity_ev	3.585
PM7_Ionization_Energy_ev	11.605
PM7_Energy_Gap_ev	8.02
PM7_Global_Hardness_ev	4.01
PM7_Global_Softness_ev	0.24937655860349128
PM7_Chemical_Potential_ev	-7.595
PM7_Electronigativity_ev	7.595
PM7_Back_Donation_Energy_ev	-1.0025
PM7_Electrophilicity_ev	7.192521820448878
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC6CC6)C(O2)C(=O)CC5)O)O
Canonical_SMILES	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CC2)ccc1O)O
InChI	1/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:11,12,1,2,9,10,13,14,8,20,16,3,6,7,17,4,5,15,18,19,21,24,22,25,23/E:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;;s13;s7;s11s12;s8;s4s13s15;s10s17s18;s16;s14s17s20;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;s24;s25;s21;/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;3.6711,-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;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.8865,-3.1757,0;
Duplicates	DB00704_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00704_p7.sdf