CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12123_p0 (9861)

Formula C₂₂H₃₁N₃O₅

MW 417.5

InChIKey RCUDFXMNPQNBDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 1.3059

PSA 71.55

MR 125.491

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.12017

PM7_Total_Energy_ev -5154.07061

PM7_Electronic_Energy_ev -42454.08424

PM7_Dipole_Debye 8.16993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 452.5

PM7_COSMO_Volue_cubic_ang 509.66

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.7238921449416345

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

SMILES c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3

Canonical_SMILES COc1cc(/C=C/C(=O)N2CCN(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

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/b7-6+

AuxInfo 1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,3.5126,0;-1.0823,5.2193,0;-1.5844,4.3527,0;-.1051,5.0073,0;-.9171,3.6058,0;;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;.8674,2.5126,0;.8674,-.4976,0;.0014,4.0126,0;.8674,1.5126,0;1.7334,-2.7476,0;1.7334,4.0126,0;-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;-1.5386,5.4237,0;-.9262,5.6943,0;-1.9201,3.9822,0;-1.9882,4.6475,0;-.0518,5.5045,0;.3949,5.0073,0;-.6683,3.1721,0;-1.3226,3.3132,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB12123_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.sdf

Formula	C₂₂H₃₁N₃O₅
MW	417.5
InChIKey	RCUDFXMNPQNBDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	1.3059
PSA	71.55
MR	125.491
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.12017
PM7_Total_Energy_ev	-5154.07061
PM7_Electronic_Energy_ev	-42454.08424
PM7_Dipole_Debye	8.16993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	452.5
PM7_COSMO_Volue_cubic_ang	509.66
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.7238921449416345
OPENEYE_Name	(~{E})-1-[4-(2-oxo-2-pyrrolidin-1-yl-ethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1c(cc(c(c1OC)OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CCN(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
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/b7-6+
AuxInfo	1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.8674,3.5126,0;-1.0823,5.2193,0;-1.5844,4.3527,0;-.1051,5.0073,0;-.9171,3.6058,0;;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;.8674,2.5126,0;.8674,-.4976,0;.0014,4.0126,0;.8674,1.5126,0;1.7334,-2.7476,0;1.7334,4.0126,0;-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;-1.5386,5.4237,0;-.9262,5.6943,0;-1.9201,3.9822,0;-1.9882,4.6475,0;-.0518,5.5045,0;.3949,5.0073,0;-.6683,3.1721,0;-1.3226,3.3132,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB12123_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12123_p0.sdf