CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110247_p7 (11070)

Formula C₂₂H₃₀N₃

MW 336.5

InChIKey QDBZAAWPKCEIBY-DEBITMIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.299

PSA 12.61

MR 116.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.1384

PM7_Total_Energy_ev -3659.00963

PM7_Electronic_Energy_ev -32290.68928

PM7_Dipole_Debye 23.47904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.004

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 379.94

PM7_COSMO_Volue_cubic_ang 455.49

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 10.004

PM7_Energy_Gap_ev 6.267

PM7_Global_Hardness_ev 3.1335

PM7_Global_Softness_ev 0.31913196106590075

PM7_Chemical_Potential_ev -6.8705

PM7_Electronigativity_ev 6.8705

PM7_Back_Donation_Energy_ev -0.783375

PM7_Electrophilicity_ev 7.532115884793362

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

SMILES c1ccc2c(c1)c3ccccc3n2CCCN4CC([NH+](C(C4)C)C)C

Canonical_SMILES C[N@@H+]1[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/p+1/fC22H30N3/h23H/q+1

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/p+1/t17-,18+

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.9845,8.2648,0;3.5839,8.4722,0;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;1.4534,8.4383,0;.5156,8.0913,0;.811,8.7338,0;3.9668,8.1505,0;3.9055,8.855,0;3.2011,8.7938,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9652,2.1213,0;2.9652,2.1227,0;1.9625,4.1213,0;2.9625,4.1227,0;2.1357,7.5142,0;

Duplicates CHEMBL110247_p7;CHEMBL316444_p7;CHEMBL2112760_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.sdf

Formula	C₂₂H₃₀N₃
MW	336.5
InChIKey	QDBZAAWPKCEIBY-DEBITMIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.299
PSA	12.61
MR	116.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.1384
PM7_Total_Energy_ev	-3659.00963
PM7_Electronic_Energy_ev	-32290.68928
PM7_Dipole_Debye	23.47904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.004
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	379.94
PM7_COSMO_Volue_cubic_ang	455.49
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	10.004
PM7_Energy_Gap_ev	6.267
PM7_Global_Hardness_ev	3.1335
PM7_Global_Softness_ev	0.31913196106590075
PM7_Chemical_Potential_ev	-6.8705
PM7_Electronigativity_ev	6.8705
PM7_Back_Donation_Energy_ev	-0.783375
PM7_Electrophilicity_ev	7.532115884793362
OPENEYE_Name	9-[3-[(3~{S},5~{R})-3,4,5-trimethylpiperazin-4-ium-1-yl]propyl]carbazole
SMILES	c1ccc2c(c1)c3ccccc3n2CCCN4CC([NH+](C(C4)C)C)C
Canonical_SMILES	C[N@@H+]1[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/p+1/fC22H30N3/h23H/q+1
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/p+1/t17-,18+
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;.9845,8.2648,0;3.5839,8.4722,0;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;1.4534,8.4383,0;.5156,8.0913,0;.811,8.7338,0;3.9668,8.1505,0;3.9055,8.855,0;3.2011,8.7938,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9652,2.1213,0;2.9652,2.1227,0;1.9625,4.1213,0;2.9625,4.1227,0;2.1357,7.5142,0;
Duplicates	CHEMBL110247_p7;CHEMBL316444_p7;CHEMBL2112760_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110247_p7.sdf