CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00387_s0_p0 (381)

Formula C₁₉H₂₉NO

MW 287.44

InChIKey WYDUSKDSKCASEF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.8783

PSA 23.47

MR 92.7198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.98997

PM7_Total_Energy_ev -3207.06883

PM7_Electronic_Energy_ev -26830.61209

PM7_Dipole_Debye 1.82038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 330.99

PM7_COSMO_Volue_cubic_ang 387.31

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.0555386638760043

OPENEYE_Name (1~{R})-1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol

SMILES c1ccc(cc1)C(C2CCCCC2)(CCN3CCCC3)O

Canonical_SMILES O[C@@](c1ccccc1)(C1CCCCC1)CCN1CCCC1

InChI 1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

InChI_3D 1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1

AuxInfo 1/0/N:1,7,2,3,8,9,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;/rC:4.2566,4.5483,0;3.7604,3.6801,0;3.7578,5.4151,0;2.7552,3.6785,0;2.7526,5.4135,0;2.2462,4.5453,0;-2.7933,5.8329,0;-1.8544,6.1772,0;-2.9702,4.8486,0;;1.0015,0,0;-1.0847,5.5307,0;-2.2005,4.2021,0;-.3065,.9518,0;1.3133,.9518,0;-1.2538,4.5399,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;4.7566,4.5491,0;4.0117,3.2478,0;4.0078,5.8481,0;2.5072,3.2444,0;2.5032,5.8469,0;-3.2933,5.8336,0;-2.8804,6.3252,0;-2.105,6.6098,0;-1.4715,6.4988,0;-3.2208,4.4159,0;-3.4397,5.0207,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.8353,5.9641,0;-.6142,5.3614,0;-1.9524,3.768,0;-2.5843,3.8817,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.1681,4.0473,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;.9273,5.7933,0;

Duplicates DB00387_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.sdf

Formula	C₁₉H₂₉NO
MW	287.44
InChIKey	WYDUSKDSKCASEF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.8783
PSA	23.47
MR	92.7198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.98997
PM7_Total_Energy_ev	-3207.06883
PM7_Electronic_Energy_ev	-26830.61209
PM7_Dipole_Debye	1.82038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	330.99
PM7_COSMO_Volue_cubic_ang	387.31
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.0555386638760043
OPENEYE_Name	(1~{R})-1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCCC2)(CCN3CCCC3)O
Canonical_SMILES	O[C@@](c1ccccc1)(C1CCCCC1)CCN1CCCC1
InChI	1/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
InChI_3D	1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1
AuxInfo	1/0/N:1,7,2,3,8,9,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s10;s8;s9;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;/rC:4.2566,4.5483,0;3.7604,3.6801,0;3.7578,5.4151,0;2.7552,3.6785,0;2.7526,5.4135,0;2.2462,4.5453,0;-2.7933,5.8329,0;-1.8544,6.1772,0;-2.9702,4.8486,0;;1.0015,0,0;-1.0847,5.5307,0;-2.2005,4.2021,0;-.3065,.9518,0;1.3133,.9518,0;-1.2538,4.5399,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;.4947,5.5426,0;4.7566,4.5491,0;4.0117,3.2478,0;4.0078,5.8481,0;2.5072,3.2444,0;2.5032,5.8469,0;-3.2933,5.8336,0;-2.8804,6.3252,0;-2.105,6.6098,0;-1.4715,6.4988,0;-3.2208,4.4159,0;-3.4397,5.0207,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.8353,5.9641,0;-.6142,5.3614,0;-1.9524,3.768,0;-2.5843,3.8817,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-1.1681,4.0473,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;.9273,5.7933,0;
Duplicates	DB00387_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00387_s0_p0.sdf