CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102900_p0_t1 (3009)

Formula C₂₂H₃₁N₂O

MW 339.5

InChIKey HUHMQAIRCVHEOI-JNVWREBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 60

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 0

XLogP3 0

XLogP 4.89

logP 5.1047

PSA 29.6

MR 109.146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.14318

PM7_Total_Energy_ev -3782.28391

PM7_Electronic_Energy_ev -34150.29894

PM7_Dipole_Debye 8.86879

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.705

PM7_LUMO_Energy_ev -3.415

PM7_COSMO_Area_square_ang 359.37

PM7_COSMO_Volue_cubic_ang 437.29

PM7_Electron_Affinity_ev 3.415

PM7_Ionization_Energy_ev 10.705

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -7.06

PM7_Electronigativity_ev 7.06

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 6.837256515775034

OPENEYE_Name 1-[1-(9-bicyclo[3.3.1]nonanyl)piperidin-1-ium-4-yl]indol-2-ol

SMILES c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4C5CCCC4CCC5)O

Canonical_SMILES Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@@H]1[C@@H]3CCC[C@H]1CCC3)cccc2

InChI 1/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,15-17,19,22,25H,3-4,6-9,11-14H2/p+1/fC22H31N2O/h23H/q+1

InChI_3D 1S/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,15-17,19,22,25H,3-4,6-9,11-14H2/p+1/t16-,17+,22-

AuxInfo 1/1/N:1,2,9,10,3,11,12,13,14,4,15,16,17,18,5,19,20,6,21,7,8,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s9;s10;s10;;;s15;s16;s11s13;s12s14;s15s16;s19s20;s7s8s21;s17s18s22;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;s20;s21;s22;s24;s25;/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;5.7572,4.7906,0;4.9635,7.3243,0;4.747,4.8846,0;6.5221,5.4348,0;4.1829,6.6764,0;5.9737,7.2304,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;4.094,5.6658,0;6.6211,6.4445,0;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;5.5848,4.3213,0;6.1666,4.5036,0;5.137,7.7933,0;4.5554,7.6133,0;4.2932,4.6747,0;4.8317,4.3918,0;6.7324,4.9812,0;7.015,5.5185,0;3.9732,7.1303,0;3.6903,6.5906,0;6.4285,7.4381,0;5.8901,7.7233,0;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;3.6169,5.516,0;7.0994,6.5902,0;2.7393,3.0499,0;5.8701,5.4087,0;5.4335,3.9782,0;4.5358,.0694,0;

Duplicates CHEMBL102900_p0_t1;CHEMBL102900_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.sdf

Formula	C₂₂H₃₁N₂O
MW	339.5
InChIKey	HUHMQAIRCVHEOI-JNVWREBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	60
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	0
XLogP3	0
XLogP	4.89
logP	5.1047
PSA	29.6
MR	109.146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.14318
PM7_Total_Energy_ev	-3782.28391
PM7_Electronic_Energy_ev	-34150.29894
PM7_Dipole_Debye	8.86879
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.705
PM7_LUMO_Energy_ev	-3.415
PM7_COSMO_Area_square_ang	359.37
PM7_COSMO_Volue_cubic_ang	437.29
PM7_Electron_Affinity_ev	3.415
PM7_Ionization_Energy_ev	10.705
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-7.06
PM7_Electronigativity_ev	7.06
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	6.837256515775034
OPENEYE_Name	1-[1-(9-bicyclo[3.3.1]nonanyl)piperidin-1-ium-4-yl]indol-2-ol
SMILES	c1ccc2c(c1)cc(n2C3CC[NH+](CC3)C4C5CCCC4CCC5)O
Canonical_SMILES	Oc1cc2c(n1[C@@H]1CC[N@H+](CC1)[C@@H]1[C@@H]3CCC[C@H]1CCC3)cccc2
InChI	1/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,15-17,19,22,25H,3-4,6-9,11-14H2/p+1/fC22H31N2O/h23H/q+1
InChI_3D	1S/C22H30N2O/c25-21-15-18-5-1-2-10-20(18)24(21)19-11-13-23(14-12-19)22-16-6-3-7-17(22)9-4-8-16/h1-2,5,10,15-17,19,22,25H,3-4,6-9,11-14H2/p+1/t16-,17+,22-
AuxInfo	1/1/N:1,2,9,10,3,11,12,13,14,4,15,16,17,18,5,19,20,6,21,7,8,22,24,23,25/E:(3,4)(6,7,8,9)(11,12)(13,14)(16,17)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;;s9;s9;s10;s10;;;s15;s16;s11s13;s12s14;s15s16;s19s20;s7s8s21;s17s18s22;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;s20;s21;s22;s24;s25;/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;5.7572,4.7906,0;4.9635,7.3243,0;4.747,4.8846,0;6.5221,5.4348,0;4.1829,6.6764,0;5.9737,7.2304,0;3.1958,3.9805,0;4.1166,2.5101,0;4.0477,4.514,0;4.9686,3.0436,0;4.094,5.6658,0;6.6211,6.4445,0;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;5.5848,4.3213,0;6.1666,4.5036,0;5.137,7.7933,0;4.5554,7.6133,0;4.2932,4.6747,0;4.8317,4.3918,0;6.7324,4.9812,0;7.015,5.5185,0;3.9732,7.1303,0;3.6903,6.5906,0;6.4285,7.4381,0;5.8901,7.7233,0;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;3.6169,5.516,0;7.0994,6.5902,0;2.7393,3.0499,0;5.8701,5.4087,0;5.4335,3.9782,0;4.5358,.0694,0;
Duplicates	CHEMBL102900_p0_t1;CHEMBL102900_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102900_p0_t1.sdf