CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193431_m2 (2535930)

Formula C₂₅H₃₁N₂O

MW 375.53

InChIKey PZUBMFNEADDMHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.17

logP 5.3726

PSA 16.35

MR 122.333

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.45702

PM7_Total_Energy_ev -4148.53095

PM7_Electronic_Energy_ev -35402.27667

PM7_Dipole_Debye 12.93682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.929

PM7_LUMO_Energy_ev -5.069

PM7_COSMO_Area_square_ang 435.28

PM7_COSMO_Volue_cubic_ang 497.99

PM7_Electron_Affinity_ev 5.069

PM7_Ionization_Energy_ev 9.929

PM7_Energy_Gap_ev 4.86

PM7_Global_Hardness_ev 2.43

PM7_Global_Softness_ev 0.411522633744856

PM7_Chemical_Potential_ev -7.499

PM7_Electronigativity_ev 7.499

PM7_Back_Donation_Energy_ev -0.6075

PM7_Electrophilicity_ev 11.570987860082305

OPENEYE_Name 4-[(~{E})-2-(1-ethoxyquinolin-1-ium-4-yl)vinyl]-~{N},~{N}-dipropyl-aniline

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

Canonical_SMILES CCCN(c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)OCC)CCC

InChI 1/C25H31N2O/c1-4-18-26(19-5-2)23-15-12-21(13-16-23)11-14-22-17-20-27(28-6-3)25-10-8-7-9-24(22)25/h7-17,20H,4-6,18-19H2,1-3H3/q+1

InChI_3D 1S/C25H31N2O/c1-4-18-26(19-5-2)23-15-12-21(13-16-23)11-14-22-17-20-27(28-6-3)25-10-8-7-9-24(22)25/h7-17,20H,4-6,18-19H2,1-3H3/q+1

AuxInfo 1/0/N:18,19,20,21,22,25,1,2,3,6,16,4,5,17,7,8,9,23,24,10,12,13,15,11,14,27,26,28/E:(1,2)(4,5)(12,13)(15,16)(18,19)/CRV:27+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d9s11;d6s11;s7d8;s12;s13w16;;;;s18;s19;s21;s22;s20;d10s14;s15s23s24;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;3.4848,1.0014,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4615,-2.0101,0;2.5983,-1.5053,0;6.0289,-7.5349,0;2.1968,-7.8796,0;.8885,4.2675,0;5.1656,-7.0301,0;1.7016,-7.0108,0;4.3024,-6.5253,0;2.5704,-6.5156,0;1.753,3.765,0;2.6125,1.5125,0;3.4392,-6.0204,0;2.6176,3.2625,0;-.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;3.9191,1.2491,0;3.8959,-1.7625,0;2.1639,-1.7529,0;6.2813,-7.1033,0;5.7765,-7.9665,0;6.4605,-7.7873,0;2.6312,-7.632,0;1.7624,-8.1272,0;2.4443,-8.314,0;1.1397,4.6998,0;.6372,3.8353,0;.4562,4.5188,0;4.9132,-7.4617,0;5.418,-6.5985,0;1.454,-6.5764,0;1.2672,-7.2584,0;4.05,-6.9569,0;4.5548,-6.0937,0;2.3228,-6.0812,0;2.818,-6.95,0;1.5018,3.3327,0;2.0043,4.1973,0;

Duplicates CHEMBL5193431_m2;CHEMBL5222451

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.sdf

Formula	C₂₅H₃₁N₂O
MW	375.53
InChIKey	PZUBMFNEADDMHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.17
logP	5.3726
PSA	16.35
MR	122.333
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.45702
PM7_Total_Energy_ev	-4148.53095
PM7_Electronic_Energy_ev	-35402.27667
PM7_Dipole_Debye	12.93682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.929
PM7_LUMO_Energy_ev	-5.069
PM7_COSMO_Area_square_ang	435.28
PM7_COSMO_Volue_cubic_ang	497.99
PM7_Electron_Affinity_ev	5.069
PM7_Ionization_Energy_ev	9.929
PM7_Energy_Gap_ev	4.86
PM7_Global_Hardness_ev	2.43
PM7_Global_Softness_ev	0.411522633744856
PM7_Chemical_Potential_ev	-7.499
PM7_Electronigativity_ev	7.499
PM7_Back_Donation_Energy_ev	-0.6075
PM7_Electrophilicity_ev	11.570987860082305
OPENEYE_Name	4-[(~{E})-2-(1-ethoxyquinolin-1-ium-4-yl)vinyl]-~{N},~{N}-dipropyl-aniline
SMILES	c1ccc2c(c1)c(cc[n+]2OCC)C=Cc3ccc(cc3)N(CCC)CCC
Canonical_SMILES	CCCN(c1ccc(cc1)/C=C/c1cc[n+](c2c1cccc2)OCC)CCC
InChI	1/C25H31N2O/c1-4-18-26(19-5-2)23-15-12-21(13-16-23)11-14-22-17-20-27(28-6-3)25-10-8-7-9-24(22)25/h7-17,20H,4-6,18-19H2,1-3H3/q+1
InChI_3D	1S/C25H31N2O/c1-4-18-26(19-5-2)23-15-12-21(13-16-23)11-14-22-17-20-27(28-6-3)25-10-8-7-9-24(22)25/h7-17,20H,4-6,18-19H2,1-3H3/q+1
AuxInfo	1/0/N:18,19,20,21,22,25,1,2,3,6,16,4,5,17,7,8,9,23,24,10,12,13,15,11,14,27,26,28/E:(1,2)(4,5)(12,13)(15,16)(18,19)/CRV:27+1/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;s9;d3;s4d5;d9s11;d6s11;s7d8;s12;s13w16;;;;s18;s19;s21;s22;s20;d10s14;s15s23s24;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/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;3.4848,1.0014,0;1.7371,0,0;3.456,-3.0101,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4448,-5.0205,0;3.4615,-2.0101,0;2.5983,-1.5053,0;6.0289,-7.5349,0;2.1968,-7.8796,0;.8885,4.2675,0;5.1656,-7.0301,0;1.7016,-7.0108,0;4.3024,-6.5253,0;2.5704,-6.5156,0;1.753,3.765,0;2.6125,1.5125,0;3.4392,-6.0204,0;2.6176,3.2625,0;-.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;3.9191,1.2491,0;3.8959,-1.7625,0;2.1639,-1.7529,0;6.2813,-7.1033,0;5.7765,-7.9665,0;6.4605,-7.7873,0;2.6312,-7.632,0;1.7624,-8.1272,0;2.4443,-8.314,0;1.1397,4.6998,0;.6372,3.8353,0;.4562,4.5188,0;4.9132,-7.4617,0;5.418,-6.5985,0;1.454,-6.5764,0;1.2672,-7.2584,0;4.05,-6.9569,0;4.5548,-6.0937,0;2.3228,-6.0812,0;2.818,-6.95,0;1.5018,3.3327,0;2.0043,4.1973,0;
Duplicates	CHEMBL5193431_m2;CHEMBL5222451
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193431_m2.sdf