CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109684_s0_p7 (10425)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey DEYFWGXTPWNADC-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

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 4.31

logP 2.7871

PSA 24.67

MR 98.5727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.73276

PM7_Total_Energy_ev -3433.00397

PM7_Electronic_Energy_ev -28131.12342

PM7_Dipole_Debye 5.2897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.696

PM7_LUMO_Energy_ev -3.536

PM7_COSMO_Area_square_ang 364.52

PM7_COSMO_Volue_cubic_ang 416.87

PM7_Electron_Affinity_ev 3.536

PM7_Ionization_Energy_ev 11.696

PM7_Energy_Gap_ev 8.16

PM7_Global_Hardness_ev 4.08

PM7_Global_Softness_ev 0.24509803921568626

PM7_Chemical_Potential_ev -7.616

PM7_Electronigativity_ev 7.616

PM7_Back_Donation_Energy_ev -1.02

PM7_Electrophilicity_ev 7.108266666666666

OPENEYE_Name (~{R})-[(2~{R})-5-hydroxytetralin-2-yl]-(2-phenylethyl)-propyl-ammonium

SMILES c1ccc(cc1)CC[NH+](C2Cc3cccc(c3CC2)O)CCC

Canonical_SMILES CCC[N@@H+]([C@@H]1CCc2c(C1)cccc2O)CCc1ccccc1

InChI 1/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/p+1/fC21H28NO/h22H/q+1

InChI_3D 1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/p+1/t19-/m1/s1

AuxInfo 1/1/N:17,19,1,2,3,4,6,7,5,8,15,14,18,21,20,13,11,9,16,10,12,22,23/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s14;s13s15;;s11;s17;s18;s19;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:8.7803,.9383,0;8.6095,1.9237,0;8.016,.2933,0;0,1.0057,0;.8679,1.5135,0;7.665,2.2675,0;7.0715,.6372,0;;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;.8676,-1.4978,0;9.2501,.7673,0;8.9931,2.2445,0;8.1035,-.1989,0;-.4337,1.2544,0;.8679,2.0135,0;7.5797,2.7602,0;6.6894,.3147,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;5.2262,4.3606,0;4.2865,4.7027,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;1.3005,-1.7479,0;3.6023,2.8234,0;

Duplicates CHEMBL109684_s0_p7;CHEMBL606939_p7;CHEMBL612083_p7;CHEMBL1256754_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	DEYFWGXTPWNADC-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
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	4.31
logP	2.7871
PSA	24.67
MR	98.5727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.73276
PM7_Total_Energy_ev	-3433.00397
PM7_Electronic_Energy_ev	-28131.12342
PM7_Dipole_Debye	5.2897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.696
PM7_LUMO_Energy_ev	-3.536
PM7_COSMO_Area_square_ang	364.52
PM7_COSMO_Volue_cubic_ang	416.87
PM7_Electron_Affinity_ev	3.536
PM7_Ionization_Energy_ev	11.696
PM7_Energy_Gap_ev	8.16
PM7_Global_Hardness_ev	4.08
PM7_Global_Softness_ev	0.24509803921568626
PM7_Chemical_Potential_ev	-7.616
PM7_Electronigativity_ev	7.616
PM7_Back_Donation_Energy_ev	-1.02
PM7_Electrophilicity_ev	7.108266666666666
OPENEYE_Name	(~{R})-[(2~{R})-5-hydroxytetralin-2-yl]-(2-phenylethyl)-propyl-ammonium
SMILES	c1ccc(cc1)CC[NH+](C2Cc3cccc(c3CC2)O)CCC
Canonical_SMILES	CCC[N@@H+]([C@@H]1CCc2c(C1)cccc2O)CCc1ccccc1
InChI	1/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/p+1/fC21H28NO/h22H/q+1
InChI_3D	1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3/p+1/t19-/m1/s1
AuxInfo	1/1/N:17,19,1,2,3,4,6,7,5,8,15,14,18,21,20,13,11,9,16,10,12,22,23/E:(4,5)(7,8)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;s9;s10;s14;s13s15;;s11;s17;s18;s19;s16s20s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s22;/rC:8.7803,.9383,0;8.6095,1.9237,0;8.016,.2933,0;0,1.0057,0;.8679,1.5135,0;7.665,2.2675,0;7.0715,.6372,0;;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;.8679,-.4978,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;3.4735,1.0079,0;5.0984,5.4713,0;5.9515,1.9681,0;4.7563,4.5317,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;.8676,-1.4978,0;9.2501,.7673,0;8.9931,2.2445,0;8.1035,-.1989,0;-.4337,1.2544,0;.8679,2.0135,0;7.5797,2.7602,0;6.6894,.3147,0;-.4327,-.2506,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.6286,5.6424,0;5.5683,5.3003,0;5.2695,5.9412,0;6.1225,2.438,0;5.7804,1.4983,0;5.2262,4.3606,0;4.2865,4.7027,0;5.1829,2.7801,0;4.8408,1.8404,0;4.8841,3.4209,0;3.9444,3.763,0;1.3005,-1.7479,0;3.6023,2.8234,0;
Duplicates	CHEMBL109684_s0_p7;CHEMBL606939_p7;CHEMBL612083_p7;CHEMBL1256754_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109684_s0_p7.sdf