CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199885_m2_p7 (2542880)

Formula C₁₉H₂₈ClN₃

MW 333.9

InChIKey PGOIEJRQDWRZQU-JDUBBNLNNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 2.364

PSA 49.18

MR 100.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 359.06197

PM7_Total_Energy_ev -3522.3357

PM7_Electronic_Energy_ev -28578.54105

PM7_Dipole_Debye 44.04285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.294

PM7_LUMO_Energy_ev -6.541

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 426.65

PM7_Electron_Affinity_ev 6.541

PM7_Ionization_Energy_ev 13.294

PM7_Energy_Gap_ev 6.753

PM7_Global_Hardness_ev 3.3765

PM7_Global_Softness_ev 0.2961646675551607

PM7_Chemical_Potential_ev -9.9175

PM7_Electronigativity_ev 9.9175

PM7_Back_Donation_Energy_ev -0.844125

PM7_Electrophilicity_ev 14.5649054124093

OPENEYE_Name (4-azaniumylcyclohexyl)-[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium

SMILES c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCC(CC3)[NH3+])C)Cl

Canonical_SMILES [NH3+][C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(n(c1C)c1ccc(cc1)Cl)C

InChI 1/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/fC19H28ClN3/h21-22H/q+2

InChI_3D 1S/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/t17-,18-

AuxInfo 1/1/N:17,18,3,4,11,12,13,14,1,2,5,19,9,10,6,8,15,16,7,23,21,22,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNN+N+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s11;s12;s11s12;s13s14;s9;s10;s6;s7s9s10;s15;s16s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;s21;s22;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;4.4394,-1.9522,0;4.0209,-3.636,0;3.4639,-1.7097,0;3.0454,-3.3935,0;4.713,-2.9141,0;2.7619,-2.4292,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;5.744,-4.3281,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;4.9367,-1.9005,0;4.4744,-1.4534,0;3.8184,-4.0931,0;4.4362,-3.9144,0;3.6678,-1.2532,0;3.0502,-1.4288,0;2.5484,-3.4481,0;3.0119,-3.8924,0;5.1624,-2.695,0;2.3131,-2.6496,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.34,-4.6226,0;6.148,-4.0335,0;2.58,-1.326,0;6.0386,-4.7321,0;1.7703,-1.9129,0;

Duplicates CHEMBL5199885_m2_p7;CHEMBL5222600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.sdf

Formula	C₁₉H₂₈ClN₃
MW	333.9
InChIKey	PGOIEJRQDWRZQU-JDUBBNLNNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	2.364
PSA	49.18
MR	100.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	359.06197
PM7_Total_Energy_ev	-3522.3357
PM7_Electronic_Energy_ev	-28578.54105
PM7_Dipole_Debye	44.04285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.294
PM7_LUMO_Energy_ev	-6.541
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	426.65
PM7_Electron_Affinity_ev	6.541
PM7_Ionization_Energy_ev	13.294
PM7_Energy_Gap_ev	6.753
PM7_Global_Hardness_ev	3.3765
PM7_Global_Softness_ev	0.2961646675551607
PM7_Chemical_Potential_ev	-9.9175
PM7_Electronigativity_ev	9.9175
PM7_Back_Donation_Energy_ev	-0.844125
PM7_Electrophilicity_ev	14.5649054124093
OPENEYE_Name	(4-azaniumylcyclohexyl)-[[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]methyl]ammonium
SMILES	c1cc(ccc1n2c(cc(c2C)C[NH2+]C3CCC(CC3)[NH3+])C)Cl
Canonical_SMILES	[NH3+][C@@H]1CC[C@H](CC1)[NH2+]Cc1cc(n(c1C)c1ccc(cc1)Cl)C
InChI	1/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/fC19H28ClN3/h21-22H/q+2
InChI_3D	1S/C19H26ClN3/c1-13-11-15(12-22-18-7-5-17(21)6-8-18)14(2)23(13)19-9-3-16(20)4-10-19/h3-4,9-11,17-18,22H,5-8,12,21H2,1-2H3/p+2/t17-,18-
AuxInfo	1/1/N:17,18,3,4,11,12,13,14,1,2,5,19,9,10,6,8,15,16,7,23,21,22,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNN+N+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s11;s12;s11s12;s13s14;s9;s10;s6;s7s9s10;s15;s16s19;s8;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s21;s22;s21;s22;/rC:-.369,3.0388,0;1.366,3.0414,0;-.3705,4.044,0;1.3645,4.0466,0;;1.0015,0,0;.4993,2.5426,0;.4962,4.553,0;-.3065,.9518,0;1.3133,.9518,0;4.4394,-1.9522,0;4.0209,-3.636,0;3.4639,-1.7097,0;3.0454,-3.3935,0;4.713,-2.9141,0;2.7619,-2.4292,0;-1.2577,1.2604,0;2.2648,1.2595,0;1.5883,-.8097,0;.5008,1.5426,0;5.744,-4.3281,0;2.1751,-1.6195,0;.4947,5.553,0;-.8013,2.7875,0;1.799,2.7915,0;-.8047,4.292,0;1.7978,4.296,0;-.2944,-.4041,0;4.9367,-1.9005,0;4.4744,-1.4534,0;3.8184,-4.0931,0;4.4362,-3.9144,0;3.6678,-1.2532,0;3.0502,-1.4288,0;2.5484,-3.4481,0;3.0119,-3.8924,0;5.1624,-2.695,0;2.3131,-2.6496,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;1.1834,-1.1031,0;1.9932,-.5163,0;5.34,-4.6226,0;6.148,-4.0335,0;2.58,-1.326,0;6.0386,-4.7321,0;1.7703,-1.9129,0;
Duplicates	CHEMBL5199885_m2_p7;CHEMBL5222600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199885_m2_p7.sdf