CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186300_m1 (2528145)

Formula C₂₉H₃₂N₃

MW 422.59

InChIKey PDLJZYWMBMSJRG-ONISLWDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 4

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 7.13

logP 6.0184

PSA 19.15

MR 140.523

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.56283

PM7_Total_Energy_ev -4545.40082

PM7_Electronic_Energy_ev -42055.56921

PM7_Dipole_Debye 7.6123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -4.391

PM7_COSMO_Area_square_ang 477.1

PM7_COSMO_Volue_cubic_ang 553.19

PM7_Electron_Affinity_ev 4.391

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 5.456

PM7_Global_Hardness_ev 2.728

PM7_Global_Softness_ev 0.36656891495601174

PM7_Chemical_Potential_ev -7.119

PM7_Electronigativity_ev 7.119

PM7_Back_Donation_Energy_ev -0.682

PM7_Electrophilicity_ev 9.288885813782992

OPENEYE_Name 4-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-(3-phenylpropyl)quinolin-1-ium-2-amine

SMILES c1ccc(cc1)CCCNc2cc(c3ccccc3[n+]2C)C=Cc4ccc(cc4)N(C)C

Canonical_SMILES CN(c1ccc(cc1)/C=C/c1cc(NCCCc2ccccc2)[n+](c2c1cccc2)C)C

InChI 1/C29H31N3/c1-31(2)26-19-16-24(17-20-26)15-18-25-22-29(32(3)28-14-8-7-13-27(25)28)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/fC29H32N3/h30H/q+1

InChI_3D 1S/C29H31N3/c1-31(2)26-19-16-24(17-20-26)15-18-25-22-29(32(3)28-14-8-7-13-27(25)28)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/b18-15+

AuxInfo 1/5/N:25,26,24,1,3,4,2,5,28,9,10,27,6,11,22,7,8,23,12,13,29,14,18,16,17,20,15,19,21,31,32,30/E:(1,2)(5,6)(10,11)(16,17)(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;d6;s7d8;d14s15;d9s10;d11s15;s12d13;s14;s16;s17w22;;;;s18;s27;s28;s19d21s24;s21s29;s20s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:9.5425,-1.5361,0;;9.5508,-.5361,0;8.6753,-2.0341,0;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;8.6829,-.0289,0;7.8074,-1.5268,0;.8707,1.5185,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4805,-.0073,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;7.8069,-.5217,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;6.9435,-.0171,0;6.0802,.4876,0;5.2168,.9922,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;9.9742,-1.7885,0;-.4326,-.2506,0;9.9855,-.2891,0;8.6733,-2.534,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;8.6871,.4711,0;7.3738,-1.7758,0;.8707,2.0185,0;4.7474,-4.7687,0;2.145,-4.7542,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.5548,-6.0937,0;4.05,-6.9569,0;4.734,-6.7777,0;2.818,-6.95,0;2.3228,-6.0812,0;2.136,-6.7632,0;7.1958,.4146,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;5.4691,1.4238,0;4.9645,.5605,0;4.3561,1.9968,0;

Duplicates CHEMBL5186300_m1;CHEMBL5221802

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.sdf

Formula	C₂₉H₃₂N₃
MW	422.59
InChIKey	PDLJZYWMBMSJRG-ONISLWDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	4
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	7.13
logP	6.0184
PSA	19.15
MR	140.523
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.56283
PM7_Total_Energy_ev	-4545.40082
PM7_Electronic_Energy_ev	-42055.56921
PM7_Dipole_Debye	7.6123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-4.391
PM7_COSMO_Area_square_ang	477.1
PM7_COSMO_Volue_cubic_ang	553.19
PM7_Electron_Affinity_ev	4.391
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	5.456
PM7_Global_Hardness_ev	2.728
PM7_Global_Softness_ev	0.36656891495601174
PM7_Chemical_Potential_ev	-7.119
PM7_Electronigativity_ev	7.119
PM7_Back_Donation_Energy_ev	-0.682
PM7_Electrophilicity_ev	9.288885813782992
OPENEYE_Name	4-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-~{N}-(3-phenylpropyl)quinolin-1-ium-2-amine
SMILES	c1ccc(cc1)CCCNc2cc(c3ccccc3[n+]2C)C=Cc4ccc(cc4)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)/C=C/c1cc(NCCCc2ccccc2)[n+](c2c1cccc2)C)C
InChI	1/C29H31N3/c1-31(2)26-19-16-24(17-20-26)15-18-25-22-29(32(3)28-14-8-7-13-27(25)28)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/fC29H32N3/h30H/q+1
InChI_3D	1S/C29H31N3/c1-31(2)26-19-16-24(17-20-26)15-18-25-22-29(32(3)28-14-8-7-13-27(25)28)30-21-9-12-23-10-5-4-6-11-23/h4-8,10-11,13-20,22H,9,12,21H2,1-3H3/p+1/b18-15+
AuxInfo	1/5/N:25,26,24,1,3,4,2,5,28,9,10,27,6,11,22,7,8,23,12,13,29,14,18,16,17,20,15,19,21,31,32,30/E:(1,2)(5,6)(10,11)(16,17)(19,20)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d7;s8;;d6;s7d8;d14s15;d9s10;d11s15;s12d13;s14;s16;s17w22;;;;s18;s27;s28;s19d21s24;s21s29;s20s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;/rC:9.5425,-1.5361,0;;9.5508,-.5361,0;8.6753,-2.0341,0;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;8.6829,-.0289,0;7.8074,-1.5268,0;.8707,1.5185,0;4.3151,-4.5176,0;2.5801,-4.5079,0;3.4805,-.0073,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;7.8069,-.5217,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4848,1.0014,0;3.4615,-2.0101,0;2.5983,-1.5053,0;2.6154,2.5125,0;4.3024,-6.5253,0;2.5704,-6.5156,0;6.9435,-.0171,0;6.0802,.4876,0;5.2168,.9922,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;9.9742,-1.7885,0;-.4326,-.2506,0;9.9855,-.2891,0;8.6733,-2.534,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;8.6871,.4711,0;7.3738,-1.7758,0;.8707,2.0185,0;4.7474,-4.7687,0;2.145,-4.7542,0;3.9121,-.2597,0;3.8959,-1.7625,0;2.1639,-1.7529,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;4.5548,-6.0937,0;4.05,-6.9569,0;4.734,-6.7777,0;2.818,-6.95,0;2.3228,-6.0812,0;2.136,-6.7632,0;7.1958,.4146,0;6.6912,-.4487,0;6.3325,.9192,0;5.8279,.0559,0;5.4691,1.4238,0;4.9645,.5605,0;4.3561,1.9968,0;
Duplicates	CHEMBL5186300_m1;CHEMBL5221802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186300_m1.sdf