CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12712_p0 (10496)

Formula C₁₇H₂₄N₂O

MW 272.39

InChIKey BCQTVJKBTWGHCX-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.2713

PSA 32.34

MR 86.9567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.49576

PM7_Total_Energy_ev -3080.43735

PM7_Electronic_Energy_ev -24037.869

PM7_Dipole_Debye 2.09381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 308.08

PM7_COSMO_Volue_cubic_ang 356.16

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -4.2425

PM7_Electronigativity_ev 4.2425

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.032156063001016

OPENEYE_Name ~{N}-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide

SMILES c1cc(c(c(c1)C)NC(=O)CC23CCCN2CCC3)C

Canonical_SMILES O=C(C[C@]12CCCN2CCC1)Nc1c(C)cccc1C

InChI 1/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)

AuxInfo 1/1/N:15,16,1,8,9,2,3,10,11,12,13,17,4,5,7,6,14,19,18,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10s11;s4;s5;s7s14;s12s13s14;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.6382,7.5142,0;-.227,7.0127,0;1.508,7.0208,0;-.2222,6.0075,0;1.5127,6.0156,0;.6476,5.5039,0;1.5242,3.258,0;;3.079,.0148,0;.5841,.8125,0;2.4872,.8214,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;-1.0874,5.506,0;2.3826,5.5223,0;1.529,2.258,0;1.5417,-.4924,0;.6559,3.7539,0;2.3879,3.762,0;.6358,8.0142,0;-.6608,7.2613,0;1.9395,7.2735,0;-.3699,-.3365,0;-.3733,.3327,0;3.449,.3511,0;3.4521,-.3181,0;.1498,1.0603,0;.7852,1.2703,0;2.2818,1.2772,0;2.9191,1.0734,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;-1.3381,5.9385,0;-.8366,5.0734,0;-1.52,5.2552,0;2.1359,5.0874,0;2.6292,5.9572,0;2.8175,5.2756,0;2.029,2.2603,0;1.029,2.2556,0;.224,3.5018,0;

Duplicates DB12712_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.sdf

Formula	C₁₇H₂₄N₂O
MW	272.39
InChIKey	BCQTVJKBTWGHCX-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.2713
PSA	32.34
MR	86.9567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.49576
PM7_Total_Energy_ev	-3080.43735
PM7_Electronic_Energy_ev	-24037.869
PM7_Dipole_Debye	2.09381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	308.08
PM7_COSMO_Volue_cubic_ang	356.16
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-4.2425
PM7_Electronigativity_ev	4.2425
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.032156063001016
OPENEYE_Name	~{N}-(2,6-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)acetamide
SMILES	c1cc(c(c(c1)C)NC(=O)CC23CCCN2CCC3)C
Canonical_SMILES	O=C(C[C@]12CCCN2CCC1)Nc1c(C)cccc1C
InChI	1/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)
AuxInfo	1/1/N:15,16,1,8,9,2,3,10,11,12,13,17,4,5,7,6,14,19,18,20/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8;s9;s10s11;s4;s5;s7s14;s12s13s14;s6s7;d7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:.6382,7.5142,0;-.227,7.0127,0;1.508,7.0208,0;-.2222,6.0075,0;1.5127,6.0156,0;.6476,5.5039,0;1.5242,3.258,0;;3.079,.0148,0;.5841,.8125,0;2.4872,.8214,0;.5923,-.8064,0;2.4945,-.7973,0;1.5372,.508,0;-1.0874,5.506,0;2.3826,5.5223,0;1.529,2.258,0;1.5417,-.4924,0;.6559,3.7539,0;2.3879,3.762,0;.6358,8.0142,0;-.6608,7.2613,0;1.9395,7.2735,0;-.3699,-.3365,0;-.3733,.3327,0;3.449,.3511,0;3.4521,-.3181,0;.1498,1.0603,0;.7852,1.2703,0;2.2818,1.2772,0;2.9191,1.0734,0;.7981,-1.2621,0;.1606,-1.0587,0;2.9286,-1.0454,0;2.2932,-1.255,0;-1.3381,5.9385,0;-.8366,5.0734,0;-1.52,5.2552,0;2.1359,5.0874,0;2.6292,5.9572,0;2.8175,5.2756,0;2.029,2.2603,0;1.029,2.2556,0;.224,3.5018,0;
Duplicates	DB12712_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12712_p0.sdf