CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12123_p7 (9862)

Formula C₂₂H₃₂N₃O₅

MW 418.51

InChIKey RCUDFXMNPQNBDU-LEJKXIIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.5201

PSA 72.75

MR 126.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.38027

PM7_Total_Energy_ev -5161.65714

PM7_Electronic_Energy_ev -43162.52679

PM7_Dipole_Debye 16.62955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.918

PM7_LUMO_Energy_ev -3.875

PM7_COSMO_Area_square_ang 453.47

PM7_COSMO_Volue_cubic_ang 512.97

PM7_Electron_Affinity_ev 3.875

PM7_Ionization_Energy_ev 10.918

PM7_Energy_Gap_ev 7.043

PM7_Global_Hardness_ev 3.5215

PM7_Global_Softness_ev 0.28396989919068577

PM7_Chemical_Potential_ev -7.3965

PM7_Electronigativity_ev 7.3965

PM7_Back_Donation_Energy_ev -0.880375

PM7_Electrophilicity_ev 7.767742758767571

OPENEYE_Name (~{E})-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CC[NH+](CC2)CC(=O)N3CCCC3

Canonical_SMILES COc1cc(/C=C/C(=O)N2CC[N@H+](CC2)CC(=O)N2CCCC2)cc(c1OC)OC

InChI 1/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/p+1/fC22H32N3O5/h23H/q+1

InChI_3D 1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/p+1/b7-6+

AuxInfo 1/1/N:19,20,21,11,12,7,8,13,14,17,18,15,16,1,2,22,3,4,5,9,10,6,25,24,23,26,27,28,29,30/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s11;s11;s12;;;s15;s16;;;;s10;s9s15s16;s10s13s14;s17s18s22;d9;d10;s4s19;s5s20;s6s21;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-1.7278,-3.7476,0;-2.5953,-2.2451,0;-1.7307,-2.7476,0;-2.5983,-4.2502,0;-3.4658,-2.7477,0;-3.4717,-3.7528,0;-.8647,-2.2476,0;.0014,-2.7476,0;.8674,-2.2476,0;-.9043,3.6158,0;-3.495,3.665,0;-3.3207,2.6787,0;-2.6111,4.1324,0;-2.3292,2.5373,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7279,-5.7477,0;-5.1978,-2.7426,0;-4.3378,-5.2528,0;-.2601,2.851,0;.8674,-.4976,0;-1.8888,3.4403,0;.8674,1.5126,0;1.7334,-2.7476,0;-.5641,4.5562,0;-2.5954,-5.2502,0;-4.3303,-2.2451,0;-4.3378,-4.2528,0;-1.2944,-3.997,0;-2.5945,-1.7451,0;-.8647,-1.7476,0;.0014,-3.2476,0;-3.9757,3.5274,0;-3.6817,4.1288,0;-3.3388,2.1791,0;-3.8195,2.6441,0;-2.8906,4.547,0;-2.2286,4.4545,0;-1.8594,2.366,0;-2.4508,2.0524,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4791,-5.3139,0;-1.9766,-6.1814,0;-1.2941,-5.9964,0;-5.4466,-2.3088,0;-4.9491,-3.1763,0;-5.6316,-2.9913,0;-3.8378,-5.2528,0;-4.8378,-5.2528,0;-4.3378,-5.7528,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB12123_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.sdf

Formula	C₂₂H₃₂N₃O₅
MW	418.51
InChIKey	RCUDFXMNPQNBDU-LEJKXIIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.5201
PSA	72.75
MR	126.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.38027
PM7_Total_Energy_ev	-5161.65714
PM7_Electronic_Energy_ev	-43162.52679
PM7_Dipole_Debye	16.62955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.918
PM7_LUMO_Energy_ev	-3.875
PM7_COSMO_Area_square_ang	453.47
PM7_COSMO_Volue_cubic_ang	512.97
PM7_Electron_Affinity_ev	3.875
PM7_Ionization_Energy_ev	10.918
PM7_Energy_Gap_ev	7.043
PM7_Global_Hardness_ev	3.5215
PM7_Global_Softness_ev	0.28396989919068577
PM7_Chemical_Potential_ev	-7.3965
PM7_Electronigativity_ev	7.3965
PM7_Back_Donation_Energy_ev	-0.880375
PM7_Electrophilicity_ev	7.767742758767571
OPENEYE_Name	(~{E})-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CC[NH+](CC2)CC(=O)N3CCCC3
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CC[N@H+](CC2)CC(=O)N2CCCC2)cc(c1OC)OC
InChI	1/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/p+1/fC22H32N3O5/h23H/q+1
InChI_3D	1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/p+1/b7-6+
AuxInfo	1/1/N:19,20,21,11,12,7,8,13,14,17,18,15,16,1,2,22,3,4,5,9,10,6,25,24,23,26,27,28,29,30/E:(1,2)(4,5)(8,9)(10,11)(12,13)(14,15)(18,19)(28,29)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;s11;s11;s12;;;s15;s16;;;;s10;s9s15s16;s10s13s14;s17s18s22;d9;d10;s4s19;s5s20;s6s21;s1;s2;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-1.7278,-3.7476,0;-2.5953,-2.2451,0;-1.7307,-2.7476,0;-2.5983,-4.2502,0;-3.4658,-2.7477,0;-3.4717,-3.7528,0;-.8647,-2.2476,0;.0014,-2.7476,0;.8674,-2.2476,0;-.9043,3.6158,0;-3.495,3.665,0;-3.3207,2.6787,0;-2.6111,4.1324,0;-2.3292,2.5373,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7279,-5.7477,0;-5.1978,-2.7426,0;-4.3378,-5.2528,0;-.2601,2.851,0;.8674,-.4976,0;-1.8888,3.4403,0;.8674,1.5126,0;1.7334,-2.7476,0;-.5641,4.5562,0;-2.5954,-5.2502,0;-4.3303,-2.2451,0;-4.3378,-4.2528,0;-1.2944,-3.997,0;-2.5945,-1.7451,0;-.8647,-1.7476,0;.0014,-3.2476,0;-3.9757,3.5274,0;-3.6817,4.1288,0;-3.3388,2.1791,0;-3.8195,2.6441,0;-2.8906,4.547,0;-2.2286,4.4545,0;-1.8594,2.366,0;-2.4508,2.0524,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.4791,-5.3139,0;-1.9766,-6.1814,0;-1.2941,-5.9964,0;-5.4466,-2.3088,0;-4.9491,-3.1763,0;-5.6316,-2.9913,0;-3.8378,-5.2528,0;-4.8378,-5.2528,0;-4.3378,-5.7528,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB12123_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p7.sdf