CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104987_s0_p7 (5182)

Formula C₁₄H₂₂NO

MW 220.33

InChIKey IPSFGCUUHLOCEI-RJKNDMFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.1337

PSA 24.67

MR 72.7397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.38748

PM7_Total_Energy_ev -2492.32995

PM7_Electronic_Energy_ev -17667.72943

PM7_Dipole_Debye 7.27197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -3.49

PM7_COSMO_Area_square_ang 269.04

PM7_COSMO_Volue_cubic_ang 298.1

PM7_Electron_Affinity_ev 3.49

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -7.7645

PM7_Electronigativity_ev 7.7645

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 7.0519897356415955

OPENEYE_Name 2-[(1~{S},3~{S})-1-propylpiperidin-1-ium-3-yl]phenol

SMILES c1ccc(c(c1)C2CCC[NH+](C2)CCC)O

Canonical_SMILES CCC[N@H+]1CCC[C@H](C1)c1ccccc1O

InChI 1/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/p+1/fC14H22NO/h15H/q+1

InChI_3D 1S/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,13,1,2,7,8,3,4,14,9,10,11,5,6,15,16/F:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5s8s10;;s12;s13;s9s10s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s15;/rC:3.9181,1.9177,0;4.5647,1.1548,0;2.9331,1.745,0;4.2227,.2095,0;2.5912,.7997,0;3.2343,.0272,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.8941,-.9132,0;4.0882,2.3879,0;5.0568,1.2433,0;2.6115,2.1278,0;4.546,-.1719,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;3.2163,-1.2955,0;.3221,2.3928,0;

Duplicates CHEMBL104987_s0_p7;CHEMBL553528_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.sdf

Formula	C₁₄H₂₂NO
MW	220.33
InChIKey	IPSFGCUUHLOCEI-RJKNDMFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.1337
PSA	24.67
MR	72.7397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.38748
PM7_Total_Energy_ev	-2492.32995
PM7_Electronic_Energy_ev	-17667.72943
PM7_Dipole_Debye	7.27197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-3.49
PM7_COSMO_Area_square_ang	269.04
PM7_COSMO_Volue_cubic_ang	298.1
PM7_Electron_Affinity_ev	3.49
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-7.7645
PM7_Electronigativity_ev	7.7645
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	7.0519897356415955
OPENEYE_Name	2-[(1~{S},3~{S})-1-propylpiperidin-1-ium-3-yl]phenol
SMILES	c1ccc(c(c1)C2CCC[NH+](C2)CCC)O
Canonical_SMILES	CCC[N@H+]1CCC[C@H](C1)c1ccccc1O
InChI	1/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/p+1/fC14H22NO/h15H/q+1
InChI_3D	1S/C14H21NO/c1-2-9-15-10-5-6-12(11-15)13-7-3-4-8-14(13)16/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,13,1,2,7,8,3,4,14,9,10,11,5,6,15,16/F:m/rA:38cCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5s8s10;;s12;s13;s9s10s14;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s16;s15;/rC:3.9181,1.9177,0;4.5647,1.1548,0;2.9331,1.745,0;4.2227,.2095,0;2.5912,.7997,0;3.2343,.0272,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;2.8941,-.9132,0;4.0882,2.3879,0;5.0568,1.2433,0;2.6115,2.1278,0;4.546,-.1719,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.7382,5.2607,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-1.5099,3.0266,0;-.7451,3.6709,0;3.2163,-1.2955,0;.3221,2.3928,0;
Duplicates	CHEMBL104987_s0_p7;CHEMBL553528_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104987_s0_p7.sdf