CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110247_p0 (11069)

Formula C₂₂H₂₉N₃

MW 335.49

InChIKey QDBZAAWPKCEIBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.0848

PSA 11.41

MR 115.477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.9498

PM7_Total_Energy_ev -3651.55563

PM7_Electronic_Energy_ev -31827.88721

PM7_Dipole_Debye 2.52235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 378.65

PM7_COSMO_Volue_cubic_ang 449.93

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 2.209952260030472

OPENEYE_Name 9-[3-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole

SMILES c1ccc2c(c1)c3ccccc3n2CCCN4CC(N(C(C4)C)C)C

Canonical_SMILES CN1[C@H](C)CN(C[C@@H]1C)CCCn1c2ccccc2c2c1cccc2

InChI 1/C22H29N3/c1-17-15-24(16-18(2)23(17)3)13-8-14-25-21-11-6-4-9-19(21)20-10-5-7-12-22(20)25/h4-7,9-12,17-18H,8,13-16H2,1-3H3

InChI_3D 1S/C22H29N3/c1-17-15-24(16-18(2)23(17)3)13-8-14-25-21-11-6-4-9-19(21)20-10-5-7-12-22(20)25/h4-7,9-12,17-18H,8,13-16H2,1-3H3/t17-,18+

AuxInfo 1/0/N:17,18,19,1,2,3,4,20,5,6,7,8,22,21,13,14,15,16,9,10,11,12,25,24,23/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s13;s14;s15;s16;;;s20;s20;s11s12s21;s13s14s22;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.3278,5.6208,0;1.593,5.6184,0;3.3264,6.6259,0;1.5916,6.6235,0;5.0497,6.3211,0;1.2447,7.5614,0;2.4559,8.8822,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;2.4611,5.122,0;2.4583,7.1322,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.4986,5.1509,0;3.8202,5.7078,0;1.1004,5.7041,0;1.4235,5.148,0;3.4986,7.0953,0;1.0995,6.535,0;4.9626,5.8287,0;5.1368,6.8134,0;5.542,6.234,0;1.7136,7.7349,0;.7757,7.3879,0;1.0712,8.0303,0;2.9559,8.8829,0;1.9559,8.8815,0;2.4552,9.3822,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9625,4.1227,0;1.9625,4.1213,0;

Duplicates CHEMBL110247_p0;CHEMBL316444_p0;CHEMBL2112760_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.sdf

Formula	C₂₂H₂₉N₃
MW	335.49
InChIKey	QDBZAAWPKCEIBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.0848
PSA	11.41
MR	115.477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.9498
PM7_Total_Energy_ev	-3651.55563
PM7_Electronic_Energy_ev	-31827.88721
PM7_Dipole_Debye	2.52235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	378.65
PM7_COSMO_Volue_cubic_ang	449.93
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	2.209952260030472
OPENEYE_Name	9-[3-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-1-yl]propyl]carbazole
SMILES	c1ccc2c(c1)c3ccccc3n2CCCN4CC(N(C(C4)C)C)C
Canonical_SMILES	CN1[C@H](C)CN(C[C@@H]1C)CCCn1c2ccccc2c2c1cccc2
InChI	1/C22H29N3/c1-17-15-24(16-18(2)23(17)3)13-8-14-25-21-11-6-4-9-19(21)20-10-5-7-12-22(20)25/h4-7,9-12,17-18H,8,13-16H2,1-3H3
InChI_3D	1S/C22H29N3/c1-17-15-24(16-18(2)23(17)3)13-8-14-25-21-11-6-4-9-19(21)20-10-5-7-12-22(20)25/h4-7,9-12,17-18H,8,13-16H2,1-3H3/t17-,18+
AuxInfo	1/0/N:17,18,19,1,2,3,4,20,5,6,7,8,22,21,13,14,15,16,9,10,11,12,25,24,23/E:(1,2)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(19,20)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;;;s13;s14;s15;s16;;;s20;s20;s11s12s21;s13s14s22;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.3278,5.6208,0;1.593,5.6184,0;3.3264,6.6259,0;1.5916,6.6235,0;5.0497,6.3211,0;1.2447,7.5614,0;2.4559,8.8822,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;2.4611,5.122,0;2.4583,7.1322,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.4986,5.1509,0;3.8202,5.7078,0;1.1004,5.7041,0;1.4235,5.148,0;3.4986,7.0953,0;1.0995,6.535,0;4.9626,5.8287,0;5.1368,6.8134,0;5.542,6.234,0;1.7136,7.7349,0;.7757,7.3879,0;1.0712,8.0303,0;2.9559,8.8829,0;1.9559,8.8815,0;2.4552,9.3822,0;2.9638,3.1227,0;1.9638,3.1213,0;2.9652,2.1227,0;1.9652,2.1213,0;2.9625,4.1227,0;1.9625,4.1213,0;
Duplicates	CHEMBL110247_p0;CHEMBL316444_p0;CHEMBL2112760_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p0.sdf