CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06345 (5797)

Formula C₁₈H₂₉N₃O₂

MW 319.45

InChIKey HUDQLWBKJOMXSZ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.985

PSA 61.44

MR 93.4254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.71936

PM7_Total_Energy_ev -3753.85839

PM7_Electronic_Energy_ev -31259.1776

PM7_Dipole_Debye 3.78614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev 1.414

PM7_COSMO_Area_square_ang 339.89

PM7_COSMO_Volue_cubic_ang 396.47

PM7_Electron_Affinity_ev -1.414

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 10.64

PM7_Global_Hardness_ev 5.32

PM7_Global_Softness_ev 0.18796992481203006

PM7_Chemical_Potential_ev -3.906

PM7_Electronigativity_ev 3.906

PM7_Back_Donation_Energy_ev -1.33

PM7_Electrophilicity_ev 1.4339131578947368

OPENEYE_Name 1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea

SMILES C(=O)(C)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC1CCN(CC1)C(=O)C

InChI 1/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)/f/h19-20H

InChI_3D 1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)/t13-,14+,15-,18-

AuxInfo 1/1/N:18,3,4,11,12,5,6,7,8,9,10,1,13,14,15,16,2,17,20,21,19,22,23/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;s5s6s8;s5s7s9;s6s7s10;s3s4;s8s9s10;s1;s1s11s12;s2s16;s2s17;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:0,3.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-1.3514,-5.5892,0;.5678,-6.3363,0;.5214,-5.6257,0;.106,-4.5769,0;.07,-3.9994,0;1.8879,-4.6849,0;-.8675,1.5027,0;.8675,1.5027,0;-.2493,-5.6457,0;-.2609,-5.0027,0;1.536,-5.708,0;;1.0798,-3.9871,0;-.866,3.5104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;.866,3.5104,0;-.2043,-2.4537,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.5431,-6.051,0;-1.7222,-5.2537,0;.8796,-6.7271,0;.2092,-6.6848,0;.6429,-6.1107,0;.101,-5.8962,0;-.3937,-4.5607,0;-.0207,-4.0932,0;-.4192,-3.896,0;.1189,-3.5018,0;2.1641,-4.2681,0;2.3363,-4.906,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4331,-6.1107,0;-.6439,-4.6813,0;1.93,-6.0158,0;-.321,-.3833,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6161,-1.2553,0;1.9152,-2.9613,0;

Duplicates DB06345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.sdf

Formula	C₁₈H₂₉N₃O₂
MW	319.45
InChIKey	HUDQLWBKJOMXSZ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.985
PSA	61.44
MR	93.4254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.71936
PM7_Total_Energy_ev	-3753.85839
PM7_Electronic_Energy_ev	-31259.1776
PM7_Dipole_Debye	3.78614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	1.414
PM7_COSMO_Area_square_ang	339.89
PM7_COSMO_Volue_cubic_ang	396.47
PM7_Electron_Affinity_ev	-1.414
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	10.64
PM7_Global_Hardness_ev	5.32
PM7_Global_Softness_ev	0.18796992481203006
PM7_Chemical_Potential_ev	-3.906
PM7_Electronigativity_ev	3.906
PM7_Back_Donation_Energy_ev	-1.33
PM7_Electrophilicity_ev	1.4339131578947368
OPENEYE_Name	1-(1-acetyl-4-piperidyl)-3-(1-adamantyl)urea
SMILES	C(=O)(C)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NC1CCN(CC1)C(=O)C
InChI	1/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)/f/h19-20H
InChI_3D	1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)/t13-,14+,15-,18-
AuxInfo	1/1/N:18,3,4,11,12,5,6,7,8,9,10,1,13,14,15,16,2,17,20,21,19,22,23/E:(2,3)(4,5)(6,7,8)(9,10,11)(13,14,15)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4;s5s6s8;s5s7s9;s6s7s10;s3s4;s8s9s10;s1;s1s11s12;s2s16;s2s17;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s20;s21;/rC:0,3.0104,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-1.3514,-5.5892,0;.5678,-6.3363,0;.5214,-5.6257,0;.106,-4.5769,0;.07,-3.9994,0;1.8879,-4.6849,0;-.8675,1.5027,0;.8675,1.5027,0;-.2493,-5.6457,0;-.2609,-5.0027,0;1.536,-5.708,0;;1.0798,-3.9871,0;-.866,3.5104,0;0,2.0104,0;1.1236,-1.3417,0;1.4227,-3.0477,0;.866,3.5104,0;-.2043,-2.4537,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.5431,-6.051,0;-1.7222,-5.2537,0;.8796,-6.7271,0;.2092,-6.6848,0;.6429,-6.1107,0;.101,-5.8962,0;-.3937,-4.5607,0;-.0207,-4.0932,0;-.4192,-3.896,0;.1189,-3.5018,0;2.1641,-4.2681,0;2.3363,-4.906,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4331,-6.1107,0;-.6439,-4.6813,0;1.93,-6.0158,0;-.321,-.3833,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.6161,-1.2553,0;1.9152,-2.9613,0;
Duplicates	DB06345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06345.sdf