CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112202_m2_s0_p7 (13364)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey SICXMIVAKNWLHU-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1107

PSA 58.14

MR 79.7295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.75912

PM7_Total_Energy_ev -3224.95731

PM7_Electronic_Energy_ev -22023.1603

PM7_Dipole_Debye 4.62122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.063

PM7_COSMO_Area_square_ang 329.22

PM7_COSMO_Volue_cubic_ang 356.98

PM7_Electron_Affinity_ev 0.063

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 9.087

PM7_Global_Hardness_ev 4.5435

PM7_Global_Softness_ev 0.22009464069549906

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -1.135875

PM7_Electrophilicity_ev 2.33518677781446

OPENEYE_Name (1~{S})-1-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]-2-methyl-propan-1-ol

SMILES c1cc(ccc1C(C(C)C)O)OCCCc2cnc[nH]2

Canonical_SMILES O[C@H](c1ccc(cc1)OCCCc1[nH]cnc1)C(C)C

InChI 1/C16H22N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H22N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3,(H,17,18)/t16-/m0/s1

AuxInfo 1/1/N:10,11,13,12,1,2,3,4,14,5,6,16,7,9,8,15,18,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s12;s13;s7;s10s11s15;s6s9;s5d6;s15;s8s14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s17;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-6.1329,6.8787,0;-5.3631,8.0651,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.9465,6.1089,0;-5.1548,7.087,0;.5007,1.5426,0;1.0014,0,0;-3.9685,6.3172,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0287,6.3897,0;-6.237,7.3678,0;-6.6219,6.7746,0;-5.8521,7.9609,0;-4.8741,8.1692,0;-5.4672,8.5541,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-5.4356,6.0048,0;-4.6658,7.1912,0;-3.8141,6.7928,0;.4999,2.0426,0;

Duplicates CHEMBL112202_m2_s0_p7;CHEMBL1180045_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	SICXMIVAKNWLHU-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1107
PSA	58.14
MR	79.7295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.75912
PM7_Total_Energy_ev	-3224.95731
PM7_Electronic_Energy_ev	-22023.1603
PM7_Dipole_Debye	4.62122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.063
PM7_COSMO_Area_square_ang	329.22
PM7_COSMO_Volue_cubic_ang	356.98
PM7_Electron_Affinity_ev	0.063
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	9.087
PM7_Global_Hardness_ev	4.5435
PM7_Global_Softness_ev	0.22009464069549906
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-1.135875
PM7_Electrophilicity_ev	2.33518677781446
OPENEYE_Name	(1~{S})-1-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]-2-methyl-propan-1-ol
SMILES	c1cc(ccc1C(C(C)C)O)OCCCc2cnc[nH]2
Canonical_SMILES	O[C@H](c1ccc(cc1)OCCCc1[nH]cnc1)C(C)C
InChI	1/C16H22N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H22N2O2/c1-12(2)16(19)13-5-7-15(8-6-13)20-9-3-4-14-10-17-11-18-14/h5-8,10-12,16,19H,3-4,9H2,1-2H3,(H,17,18)/t16-/m0/s1
AuxInfo	1/1/N:10,11,13,12,1,2,3,4,14,5,6,16,7,9,8,15,18,17,19,20/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;;s9;s12;s13;s7;s10s11s15;s6s9;s5d6;s15;s8s14;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s17;/rC:-3.7861,4.825,0;-5.4831,4.4636,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-4.7382,5.1309,0;-4.3195,3.1646,0;-.3065,.9519,0;-6.1329,6.8787,0;-5.3631,8.0651,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.9465,6.1089,0;-5.1548,7.087,0;.5007,1.5426,0;1.0014,0,0;-3.9685,6.3172,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-5.9584,4.6186,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.0287,6.3897,0;-6.237,7.3678,0;-6.6219,6.7746,0;-5.8521,7.9609,0;-4.8741,8.1692,0;-5.4672,8.5541,0;-1.1034,1.7361,0;-1.412,.785,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-5.4356,6.0048,0;-4.6658,7.1912,0;-3.8141,6.7928,0;.4999,2.0426,0;
Duplicates	CHEMBL112202_m2_s0_p7;CHEMBL1180045_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112202_m2_s0_p7.sdf