CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110726_p7 (11606)

Formula C₂₅H₂₇ClN₃

MW 404.96

InChIKey LRXQEJJAWAKGAJ-FPBJQSTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 5.8773

PSA 12.61

MR 132.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.69897

PM7_Total_Energy_ev -4253.06564

PM7_Electronic_Energy_ev -37680.30657

PM7_Dipole_Debye 5.76226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 419.84

PM7_COSMO_Volue_cubic_ang 503.7

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -7.216

PM7_Electronigativity_ev 7.216

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 7.650698795180723

OPENEYE_Name 9-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propyl]carbazole

SMILES c1ccc2c(c1)c3ccccc3n2CCC[NH+]4CCN(CC4)c5ccccc5Cl

Canonical_SMILES Clc1ccccc1N1CC[NH+](CC1)CCCn1c2ccccc2c2c1cccc2

InChI 1/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2/p+1/fC25H27ClN3/h27H/q+1

InChI_3D 1S/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2/p+1

AuxInfo 1/1/N:1,2,6,3,4,5,23,7,8,12,9,10,11,25,24,21,22,19,20,13,14,18,15,16,17,29,28,27,26/E:(1,2)(4,5)(8,9)(11,12)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11;d12s17;;;s19;s20;;s23;s23;s15s16s24;s17s19s20;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;4.6934,9.8864,0;5.6791,9.7179,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;4.0502,9.1206,0;6.0252,8.7742,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.3962,8.1769,0;5.3855,7.9989,0;4.0971,6.4723,0;2.7688,7.5881,0;3.4506,5.7027,0;2.1223,6.8185,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;3.753,7.4112,0;2.4601,5.872,0;5.7298,7.06,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;4.5212,10.3558,0;5.999,10.1022,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.5577,9.207,0;6.518,8.69,0;4.5298,6.7228,0;4.4187,6.0894,0;2.3362,7.8387,0;2.9409,8.0575,0;3.884,5.4533,0;3.2812,5.2323,0;1.6882,6.5704,0;1.8019,7.2023,0;1.9638,3.1213,0;2.9638,3.1227,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;1.9674,5.7864,0;

Duplicates CHEMBL110726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.sdf

Formula	C₂₅H₂₇ClN₃
MW	404.96
InChIKey	LRXQEJJAWAKGAJ-FPBJQSTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	5.8773
PSA	12.61
MR	132.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.69897
PM7_Total_Energy_ev	-4253.06564
PM7_Electronic_Energy_ev	-37680.30657
PM7_Dipole_Debye	5.76226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	419.84
PM7_COSMO_Volue_cubic_ang	503.7
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-7.216
PM7_Electronigativity_ev	7.216
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	7.650698795180723
OPENEYE_Name	9-[3-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propyl]carbazole
SMILES	c1ccc2c(c1)c3ccccc3n2CCC[NH+]4CCN(CC4)c5ccccc5Cl
Canonical_SMILES	Clc1ccccc1N1CC[NH+](CC1)CCCn1c2ccccc2c2c1cccc2
InChI	1/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2/p+1/fC25H27ClN3/h27H/q+1
InChI_3D	1S/C25H26ClN3/c26-22-10-3-6-13-25(22)28-18-16-27(17-19-28)14-7-15-29-23-11-4-1-8-20(23)21-9-2-5-12-24(21)29/h1-6,8-13H,7,14-19H2/p+1
AuxInfo	1/1/N:1,2,6,3,4,5,23,7,8,12,9,10,11,25,24,21,22,19,20,13,14,18,15,16,17,29,28,27,26/E:(1,2)(4,5)(8,9)(11,12)(16,17)(18,19)(20,21)(23,24)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8s13;d9s13;d10s14;d11;d12s17;;;s19;s20;;s23;s23;s15s16s24;s17s19s20;s21s22s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;4.6934,9.8864,0;5.6791,9.7179,0;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.2719,.7349,0;4.0502,9.1206,0;6.0252,8.7742,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.3962,8.1769,0;5.3855,7.9989,0;4.0971,6.4723,0;2.7688,7.5881,0;3.4506,5.7027,0;2.1223,6.8185,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4666,1.122,0;3.753,7.4112,0;2.4601,5.872,0;5.7298,7.06,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;4.5212,10.3558,0;5.999,10.1022,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.4295,1.2094,0;3.5577,9.207,0;6.518,8.69,0;4.5298,6.7228,0;4.4187,6.0894,0;2.3362,7.8387,0;2.9409,8.0575,0;3.884,5.4533,0;3.2812,5.2323,0;1.6882,6.5704,0;1.8019,7.2023,0;1.9638,3.1213,0;2.9638,3.1227,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;1.9674,5.7864,0;
Duplicates	CHEMBL110726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110726_p7.sdf