CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199054_m1 (2541997)

Formula C₂₃H₂₈N₃O

MW 362.49

InChIKey TWCGPQONULPAGJ-QGFDABKRNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 3.768

PSA 39.38

MR 117.198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.99734

PM7_Total_Energy_ev -4049.77618

PM7_Electronic_Energy_ev -33336.78947

PM7_Dipole_Debye 6.87166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -4.517

PM7_COSMO_Area_square_ang 419.86

PM7_COSMO_Volue_cubic_ang 462.52

PM7_Electron_Affinity_ev 4.517

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 5.386

PM7_Global_Hardness_ev 2.693

PM7_Global_Softness_ev 0.37133308577794283

PM7_Chemical_Potential_ev -7.21

PM7_Electronigativity_ev 7.21

PM7_Back_Donation_Energy_ev -0.67325

PM7_Electrophilicity_ev 9.651708132194578

OPENEYE_Name 3-[[4-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-quinolin-1-ium-2-yl]amino]propan-1-ol

SMILES c1ccc2c(c1)c(cc([n+]2C)NCCCO)C=Cc3ccc(cc3)N(C)C

Canonical_SMILES OCCCNc1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2

InChI 1/C23H27N3O/c1-25(2)20-13-10-18(11-14-20)9-12-19-17-23(24-15-6-16-27)26(3)22-8-5-4-7-21(19)22/h4-5,7-14,17,27H,6,15-16H2,1-3H3/p+1/fC23H28N3O/h24H/q+1

InChI_3D 1S/C23H27N3O/c1-25(2)20-13-10-18(11-14-20)9-12-19-17-23(24-15-6-16-27)26(3)22-8-5-4-7-21(19)22/h4-5,7-14,17,27H,6,15-16H2,1-3H3/p+1/b12-9+

AuxInfo 1/5/N:19,20,18,1,2,21,3,6,16,4,5,17,7,8,22,23,9,11,12,14,10,13,15,25,26,24,27/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;;;s21;s21;s13d15s18;s15s22;s14s19s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;.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;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;6.0802,.4876,0;5.2168,.9922,0;6.9435,-.0171,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;7.8069,-.5217,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;.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;5.8279,.0559,0;6.3325,.9192,0;5.4691,1.4238,0;4.9645,.5605,0;6.6912,-.4487,0;7.1958,.4146,0;4.3561,1.9968,0;7.8042,-1.0217,0;

Duplicates CHEMBL5199054_m1;CHEMBL5222271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.sdf

Formula	C₂₃H₂₈N₃O
MW	362.49
InChIKey	TWCGPQONULPAGJ-QGFDABKRNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	3.768
PSA	39.38
MR	117.198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.99734
PM7_Total_Energy_ev	-4049.77618
PM7_Electronic_Energy_ev	-33336.78947
PM7_Dipole_Debye	6.87166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-4.517
PM7_COSMO_Area_square_ang	419.86
PM7_COSMO_Volue_cubic_ang	462.52
PM7_Electron_Affinity_ev	4.517
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	5.386
PM7_Global_Hardness_ev	2.693
PM7_Global_Softness_ev	0.37133308577794283
PM7_Chemical_Potential_ev	-7.21
PM7_Electronigativity_ev	7.21
PM7_Back_Donation_Energy_ev	-0.67325
PM7_Electrophilicity_ev	9.651708132194578
OPENEYE_Name	3-[[4-[(~{E})-2-[4-(dimethylamino)phenyl]vinyl]-1-methyl-quinolin-1-ium-2-yl]amino]propan-1-ol
SMILES	c1ccc2c(c1)c(cc([n+]2C)NCCCO)C=Cc3ccc(cc3)N(C)C
Canonical_SMILES	OCCCNc1cc(/C=C/c2ccc(cc2)N(C)C)c2c([n+]1C)cccc2
InChI	1/C23H27N3O/c1-25(2)20-13-10-18(11-14-20)9-12-19-17-23(24-15-6-16-27)26(3)22-8-5-4-7-21(19)22/h4-5,7-14,17,27H,6,15-16H2,1-3H3/p+1/fC23H28N3O/h24H/q+1
InChI_3D	1S/C23H27N3O/c1-25(2)20-13-10-18(11-14-20)9-12-19-17-23(24-15-6-16-27)26(3)22-8-5-4-7-21(19)22/h4-5,7-14,17,27H,6,15-16H2,1-3H3/p+1/b12-9+
AuxInfo	1/5/N:19,20,18,1,2,21,3,6,16,4,5,17,7,8,22,23,9,11,12,14,10,13,15,25,26,24,27/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9;s11;s12w16;;;;;s21;s21;s13d15s18;s15s22;s14s19s20;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;/rC:;0,1.0089,0;.8707,-.4993,0;4.3207,-3.5124,0;2.5857,-3.5027,0;.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;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;6.0802,.4876,0;5.2168,.9922,0;6.9435,-.0171,0;2.6125,1.5125,0;4.3535,1.4968,0;3.4392,-6.0204,0;7.8069,-.5217,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.7547,-3.2642,0;2.1545,-3.2497,0;.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;5.8279,.0559,0;6.3325,.9192,0;5.4691,1.4238,0;4.9645,.5605,0;6.6912,-.4487,0;7.1958,.4146,0;4.3561,1.9968,0;7.8042,-1.0217,0;
Duplicates	CHEMBL5199054_m1;CHEMBL5222271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199054_m1.sdf