CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101454_p0_t1 (1531)

Formula C₂₁H₃₁N₂O

MW 327.49

InChIKey BRYYQASPVRYMRJ-YVEZNJMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.25

logP 5.2488

PSA 29.6

MR 106.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.98572

PM7_Total_Energy_ev -3659.182

PM7_Electronic_Energy_ev -32090.41259

PM7_Dipole_Debye 9.18261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -3.504

PM7_COSMO_Area_square_ang 357.12

PM7_COSMO_Volue_cubic_ang 431.19

PM7_Electron_Affinity_ev 3.504

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -7.1125

PM7_Electronigativity_ev 7.1125

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 7.009513128723847

OPENEYE_Name 1-(1-cyclooctylpiperidin-1-ium-4-yl)indol-2-ol

SMILES c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4CCCCCCC4)O

Canonical_SMILES Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)C1CCCCCCC1)cccc2

InChI 1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,16,18-19,24H,1-5,9-10,12-15H2/p+1/fC21H31N2O/h22H/q+1

InChI_3D 1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,16,18-19,24H,1-5,9-10,12-15H2/p+1

AuxInfo 1/1/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,5,6,21,20,7,8,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s9;s9;s10;s11;s12;s13;;;s16;s17;s16s17;s14s15;s7s8s20;s18s19s21;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.6187,7.2188,0;7.8333,6.2333,0;6.7739,7.7631,0;7.2933,5.3858,0;5.7927,7.5456,0;6.312,5.1682,0;5.2526,6.6981,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.7713,7.695,0;8.1182,7.1949,0;8.2774,6.4631,0;8.1707,5.8642,0;6.5438,8.207,0;7.1437,8.0997,0;7.7701,5.2354,0;7.2715,4.8862,0;5.3158,7.696,0;5.8145,8.0452,0;6.5414,4.7239,0;5.9411,4.833,0;4.8096,6.4662,0;4.9144,7.0664,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;4.9748,5.7366,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates CHEMBL101454_p0_t1;CHEMBL101454_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.sdf

Formula	C₂₁H₃₁N₂O
MW	327.49
InChIKey	BRYYQASPVRYMRJ-YVEZNJMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.25
logP	5.2488
PSA	29.6
MR	106.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.98572
PM7_Total_Energy_ev	-3659.182
PM7_Electronic_Energy_ev	-32090.41259
PM7_Dipole_Debye	9.18261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-3.504
PM7_COSMO_Area_square_ang	357.12
PM7_COSMO_Volue_cubic_ang	431.19
PM7_Electron_Affinity_ev	3.504
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-7.1125
PM7_Electronigativity_ev	7.1125
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	7.009513128723847
OPENEYE_Name	1-(1-cyclooctylpiperidin-1-ium-4-yl)indol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4CCCCCCC4)O
Canonical_SMILES	Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)C1CCCCCCC1)cccc2
InChI	1/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,16,18-19,24H,1-5,9-10,12-15H2/p+1/fC21H31N2O/h22H/q+1
InChI_3D	1S/C21H30N2O/c24-21-16-17-8-6-7-11-20(17)23(21)19-12-14-22(15-13-19)18-9-4-2-1-3-5-10-18/h6-8,11,16,18-19,24H,1-5,9-10,12-15H2/p+1
AuxInfo	1/1/N:9,10,11,12,13,1,2,3,14,15,4,16,17,18,19,5,6,21,20,7,8,23,22,24/E:(2,3)(4,5)(9,10)(12,13)(14,15)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s9;s9;s10;s11;s12;s13;;;s16;s17;s16s17;s14s15;s7s8s20;s18s19s21;s8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;7.6187,7.2188,0;7.8333,6.2333,0;6.7739,7.7631,0;7.2933,5.3858,0;5.7927,7.5456,0;6.312,5.1682,0;5.2526,6.6981,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;3.2346,2.9813,0;5.4743,5.7142,0;2.6938,1.3169,0;4.9384,4.0483,0;4.2858,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;7.7713,7.695,0;8.1182,7.1949,0;8.2774,6.4631,0;8.1707,5.8642,0;6.5438,8.207,0;7.1437,8.0997,0;7.7701,5.2354,0;7.2715,4.8862,0;5.3158,7.696,0;5.8145,8.0452,0;6.5414,4.7239,0;5.9411,4.833,0;4.8096,6.4662,0;4.9144,7.0664,0;2.707,3.8752,0;3.0076,4.4438,0;4.4512,2.1385,0;3.8084,2.1164,0;3.7121,4.8846,0;4.3536,4.9096,0;5.4579,3.1461,0;5.1554,2.5798,0;2.7393,3.0499,0;4.9748,5.7366,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	CHEMBL101454_p0_t1;CHEMBL101454_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101454_p0_t1.sdf