CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104318_s0_p7 (4477)

Formula C₁₅H₂₄NO

MW 234.36

InChIKey GIVOWRNJEIBODH-SGIJEAGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.474

PSA 24.67

MR 76.6855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.63413

PM7_Total_Energy_ev -2641.80407

PM7_Electronic_Energy_ev -19080.70176

PM7_Dipole_Debye 8.50115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.95

PM7_LUMO_Energy_ev -3.787

PM7_COSMO_Area_square_ang 288.14

PM7_COSMO_Volue_cubic_ang 323.83

PM7_Electron_Affinity_ev 3.787

PM7_Ionization_Energy_ev 11.95

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -7.8685

PM7_Electronigativity_ev 7.8685

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 7.584624800931031

OPENEYE_Name (2~{R})-2-(4-benzylpiperidin-1-ium-1-yl)propan-1-ol

SMILES c1ccc(cc1)CC2CC[NH+](CC2)C(C)CO

Canonical_SMILES OC[C@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C

InChI 1/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/p+1/fC15H24NO/h16H/q+1

InChI_3D 1S/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,7,8,9,10,13,14,15,6,11,16,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s6s11;;s12s14;s9s10s15;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;.402,4.6373,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.0406,3.6107,0;-.6849,4.3754,0;-1.5099,3.0266,0;.8722,4.4673,0;.3221,2.3928,0;

Duplicates CHEMBL104318_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.sdf

Formula	C₁₅H₂₄NO
MW	234.36
InChIKey	GIVOWRNJEIBODH-SGIJEAGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.474
PSA	24.67
MR	76.6855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.63413
PM7_Total_Energy_ev	-2641.80407
PM7_Electronic_Energy_ev	-19080.70176
PM7_Dipole_Debye	8.50115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.95
PM7_LUMO_Energy_ev	-3.787
PM7_COSMO_Area_square_ang	288.14
PM7_COSMO_Volue_cubic_ang	323.83
PM7_Electron_Affinity_ev	3.787
PM7_Ionization_Energy_ev	11.95
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-7.8685
PM7_Electronigativity_ev	7.8685
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	7.584624800931031
OPENEYE_Name	(2~{R})-2-(4-benzylpiperidin-1-ium-1-yl)propan-1-ol
SMILES	c1ccc(cc1)CC2CC[NH+](CC2)C(C)CO
Canonical_SMILES	OC[C@H]([N@@H+]1CC[C@H](CC1)Cc1ccccc1)C
InChI	1/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/p+1/fC15H24NO/h16H/q+1
InChI_3D	1S/C15H23NO/c1-13(12-17)16-9-7-15(8-10-16)11-14-5-3-2-4-6-14/h2-6,13,15,17H,7-12H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,7,8,9,10,13,14,15,6,11,16,17/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;;s6s11;;s12s14;s9s10s15;s14;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s17;s16;/rC:3.0564,-3.6496,0;2.0719,-3.8252,0;3.4021,-2.7112,0;1.4265,-3.0545,0;2.7567,-1.9406,0;1.7656,-2.1083,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.7718,4.1135,0;1.1236,-1.3417,0;-.3627,3.9931,0;-1.1275,3.3488,0;0,2.0104,0;.402,4.6373,0;3.3774,-4.033,0;1.9011,-4.2951,0;3.8947,-2.6256,0;.9343,-3.1423,0;2.9295,-1.4714,0;-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;-.321,-.3833,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;.7402,-1.6627,0;1.5069,-1.0206,0;-.0406,3.6107,0;-.6849,4.3754,0;-1.5099,3.0266,0;.8722,4.4673,0;.3221,2.3928,0;
Duplicates	CHEMBL104318_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104318_s0_p7.sdf