CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01231_p0 (1445)

Formula C₂₁H₂₇NO

MW 309.45

InChIKey OGAKLTJNUQRZJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 4.85

logP 4.1265

PSA 23.47

MR 100.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.05386

PM7_Total_Energy_ev -3425.0442

PM7_Electronic_Energy_ev -28047.45558

PM7_Dipole_Debye 2.72534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 358.34

PM7_COSMO_Volue_cubic_ang 411.28

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.172902448468962

OPENEYE_Name 1,1-diphenyl-4-(1-piperidyl)butan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)(CCCN3CCCCC3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1

InChI 1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2

InChI_3D 1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2

AuxInfo 1/0/N:1,2,13,3,4,5,6,14,15,18,7,8,9,10,19,16,17,20,11,12,21,22,23/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(19,20)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s18;s11s12s19;s16s17s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:3.7604,6.0104,0;-3.7604,6.0104,0;3.2629,5.1429,0;3.2629,6.8779,0;-3.2629,6.8779,0;-3.2629,5.1429,0;2.2577,5.1429,0;2.2577,6.8779,0;-2.2577,6.8779,0;-2.2577,5.1429,0;1.75,6.0104,0;-1.75,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,7.0104,0;4.2604,6.0104,0;-4.2604,6.0104,0;3.5135,4.7103,0;3.5135,7.3106,0;-3.5135,7.3105,0;-3.5135,4.7102,0;2.009,4.7092,0;2.009,7.3116,0;-2.009,7.3116,0;-2.009,4.7092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,7.2604,0;

Duplicates DB01231_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.sdf

Formula	C₂₁H₂₇NO
MW	309.45
InChIKey	OGAKLTJNUQRZJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	4.85
logP	4.1265
PSA	23.47
MR	100.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.05386
PM7_Total_Energy_ev	-3425.0442
PM7_Electronic_Energy_ev	-28047.45558
PM7_Dipole_Debye	2.72534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	358.34
PM7_COSMO_Volue_cubic_ang	411.28
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.172902448468962
OPENEYE_Name	1,1-diphenyl-4-(1-piperidyl)butan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(CCCN3CCCCC3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1
InChI	1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
InChI_3D	1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
AuxInfo	1/0/N:1,2,13,3,4,5,6,14,15,18,7,8,9,10,19,16,17,20,11,12,21,22,23/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(19,20)/rA:50nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s18;s11s12s19;s16s17s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:3.7604,6.0104,0;-3.7604,6.0104,0;3.2629,5.1429,0;3.2629,6.8779,0;-3.2629,6.8779,0;-3.2629,5.1429,0;2.2577,5.1429,0;2.2577,6.8779,0;-2.2577,6.8779,0;-2.2577,5.1429,0;1.75,6.0104,0;-1.75,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;0,2.0104,0;0,7.0104,0;4.2604,6.0104,0;-4.2604,6.0104,0;3.5135,4.7103,0;3.5135,7.3106,0;-3.5135,7.3105,0;-3.5135,4.7102,0;2.009,4.7092,0;2.009,7.3116,0;-2.009,7.3116,0;-2.009,4.7092,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,7.2604,0;
Duplicates	DB01231_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p0.sdf