CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00942_s0_p0 (1104)

Formula C₁₉H₂₉NO

MW 287.44

InChIKey SWRUZBWLEWHWRI-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 -44.31102

PM7_Total_Energy_ev -3207.04233

PM7_Electronic_Energy_ev -26779.93068

PM7_Dipole_Debye 2.51149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 333.04

PM7_COSMO_Volue_cubic_ang 392.53

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.2365

PM7_Electronigativity_ev 4.2365

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.0833351421938477

OPENEYE_Name (1~{R})-1-cyclopentyl-1-phenyl-3-(1-piperidyl)propan-1-ol

SMILES c1ccc(cc1)C(C2CCCC2)(CCN3CCCCC3)O

Canonical_SMILES O[C@@](c1ccccc1)(C1CCCC1)CCN1CCCCC1

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

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

AuxInfo 1/0/N:1,9,2,3,7,8,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s9;s7;s8;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:-3.7604,5.0104,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-2.2577,5.8779,0;-2.2577,4.1429,0;-1.75,5.0104,0;1.4011,7.5689,0;.6578,8.2404,0;;-.8675,.4975,0;.8675,.4975,0;.9943,6.6539,0;-.2119,7.7379,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.7604,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;1,5.0104,0;-4.2604,5.0104,0;-3.5135,6.3105,0;-3.5135,3.7102,0;-2.009,6.3116,0;-2.009,3.7092,0;1.6953,7.9732,0;1.834,7.3189,0;.3641,8.645,0;1.0297,8.5746,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4698,6.4992,0;.8898,6.1649,0;-.687,7.5821,0;-.416,8.1944,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4972,6.7071,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.25,4.5774,0;

Duplicates DB00942_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.sdf

Formula	C₁₉H₂₉NO
MW	287.44
InChIKey	SWRUZBWLEWHWRI-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	-44.31102
PM7_Total_Energy_ev	-3207.04233
PM7_Electronic_Energy_ev	-26779.93068
PM7_Dipole_Debye	2.51149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	333.04
PM7_COSMO_Volue_cubic_ang	392.53
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.2365
PM7_Electronigativity_ev	4.2365
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.0833351421938477
OPENEYE_Name	(1~{R})-1-cyclopentyl-1-phenyl-3-(1-piperidyl)propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCC2)(CCN3CCCCC3)O
Canonical_SMILES	O[C@@](c1ccccc1)(C1CCCC1)CCN1CCCCC1
InChI	1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
InChI_3D	1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m0/s1
AuxInfo	1/0/N:1,9,2,3,7,8,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:50cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s9;s7;s8;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:-3.7604,5.0104,0;-3.2629,5.8779,0;-3.2629,4.1429,0;-2.2577,5.8779,0;-2.2577,4.1429,0;-1.75,5.0104,0;1.4011,7.5689,0;.6578,8.2404,0;;-.8675,.4975,0;.8675,.4975,0;.9943,6.6539,0;-.2119,7.7379,0;-.8675,1.5027,0;.8675,1.5027,0;0,6.7604,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;0,2.0104,0;1,5.0104,0;-4.2604,5.0104,0;-3.5135,6.3105,0;-3.5135,3.7102,0;-2.009,6.3116,0;-2.009,3.7092,0;1.6953,7.9732,0;1.834,7.3189,0;.3641,8.645,0;1.0297,8.5746,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.4698,6.4992,0;.8898,6.1649,0;-.687,7.5821,0;-.416,8.1944,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4972,6.7071,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.25,4.5774,0;
Duplicates	DB00942_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p0.sdf