CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195695_m1 (2538426)

Formula C₂₄H₃₂NO

MW 350.52

InChIKey SYHUNRXHLPKXCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.61

logP 5.6449

PSA 9.23

MR 111.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.59115

PM7_Total_Energy_ev -3854.1436

PM7_Electronic_Energy_ev -32093.95622

PM7_Dipole_Debye 21.77481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.539

PM7_LUMO_Energy_ev -3.973

PM7_COSMO_Area_square_ang 416.05

PM7_COSMO_Volue_cubic_ang 475.4

PM7_Electron_Affinity_ev 3.973

PM7_Ionization_Energy_ev 10.539

PM7_Energy_Gap_ev 6.566

PM7_Global_Hardness_ev 3.283

PM7_Global_Softness_ev 0.3045994517209869

PM7_Chemical_Potential_ev -7.256

PM7_Electronigativity_ev 7.256

PM7_Back_Donation_Energy_ev -0.82075

PM7_Electrophilicity_ev 8.018509899482181

OPENEYE_Name cyclohexyl-dimethyl-[2-[4-[(~{E})-styryl]phenoxy]ethyl]ammonium

SMILES c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+](C3CCCCC3)(C)C

Canonical_SMILES C[N+](C1CCCCC1)(CCOc1ccc(cc1)/C=C/c1ccccc1)C

InChI 1/C24H32NO/c1-25(2,23-11-7-4-8-12-23)19-20-26-24-17-15-22(16-18-24)14-13-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,23H,4,7-8,11-12,19-20H2,1-2H3/q+1

InChI_3D 1S/C24H32NO/c1-25(2,23-11-7-4-8-12-23)19-20-26-24-17-15-22(16-18-24)14-13-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,23H,4,7-8,11-12,19-20H2,1-2H3/q+1/b14-13+

AuxInfo 1/0/N:21,22,1,15,2,3,16,17,4,5,18,19,13,14,6,7,8,9,23,24,10,11,20,12,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:25+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;s17;s18s19;;;;s23;s20s21s22s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-5.6635,11.7863,0;-4.6785,11.6136,0;-6.3101,11.0234,0;-4.3366,10.6683,0;-5.9681,10.0781,0;-4.9796,9.8958,0;-2.9641,9.8868,0;-3.9641,8.1548,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-3.4641,9.0208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-6.0958,12.0376,0;-5.492,12.256,0;-4.6785,12.1136,0;-4.186,11.6999,0;-6.7438,10.7746,0;-6.63,11.4077,0;-3.9036,10.9183,0;-4.0144,10.2859,0;-5.9711,9.5781,0;-6.4609,9.9932,0;-5.1525,9.4266,0;-3.3971,10.1368,0;-2.5311,9.6368,0;-2.7141,10.3198,0;-4.3971,8.4048,0;-3.5311,7.9048,0;-4.2141,7.7218,0;-2.8481,8.0878,0;-2.3481,8.9538,0;-1.4821,8.4538,0;-1.9821,7.5878,0;

Duplicates CHEMBL5195695_m1;CHEMBL5222352

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.sdf

Formula	C₂₄H₃₂NO
MW	350.52
InChIKey	SYHUNRXHLPKXCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.61
logP	5.6449
PSA	9.23
MR	111.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.59115
PM7_Total_Energy_ev	-3854.1436
PM7_Electronic_Energy_ev	-32093.95622
PM7_Dipole_Debye	21.77481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.539
PM7_LUMO_Energy_ev	-3.973
PM7_COSMO_Area_square_ang	416.05
PM7_COSMO_Volue_cubic_ang	475.4
PM7_Electron_Affinity_ev	3.973
PM7_Ionization_Energy_ev	10.539
PM7_Energy_Gap_ev	6.566
PM7_Global_Hardness_ev	3.283
PM7_Global_Softness_ev	0.3045994517209869
PM7_Chemical_Potential_ev	-7.256
PM7_Electronigativity_ev	7.256
PM7_Back_Donation_Energy_ev	-0.82075
PM7_Electrophilicity_ev	8.018509899482181
OPENEYE_Name	cyclohexyl-dimethyl-[2-[4-[(~{E})-styryl]phenoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C=Cc2ccc(cc2)OCC[N+](C3CCCCC3)(C)C
Canonical_SMILES	C[N+](C1CCCCC1)(CCOc1ccc(cc1)/C=C/c1ccccc1)C
InChI	1/C24H32NO/c1-25(2,23-11-7-4-8-12-23)19-20-26-24-17-15-22(16-18-24)14-13-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,23H,4,7-8,11-12,19-20H2,1-2H3/q+1
InChI_3D	1S/C24H32NO/c1-25(2,23-11-7-4-8-12-23)19-20-26-24-17-15-22(16-18-24)14-13-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,23H,4,7-8,11-12,19-20H2,1-2H3/q+1/b14-13+
AuxInfo	1/0/N:21,22,1,15,2,3,16,17,4,5,18,19,13,14,6,7,8,9,23,24,10,11,20,12,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:25+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11w13;;s15;s15;s16;s17;s18s19;;;;s23;s20s21s22s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;.0015,5.0079,0;-1.7335,6.0131,0;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,3.0104,0;-.866,3.5104,0;-5.6635,11.7863,0;-4.6785,11.6136,0;-6.3101,11.0234,0;-4.3366,10.6683,0;-5.9681,10.0781,0;-4.9796,9.8958,0;-2.9641,9.8868,0;-3.9641,8.1548,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-3.4641,9.0208,0;-.866,7.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;.4341,4.7573,0;-2.1673,6.2618,0;.4352,6.2618,0;.433,3.2604,0;-1.299,3.2604,0;-6.0958,12.0376,0;-5.492,12.256,0;-4.6785,12.1136,0;-4.186,11.6999,0;-6.7438,10.7746,0;-6.63,11.4077,0;-3.9036,10.9183,0;-4.0144,10.2859,0;-5.9711,9.5781,0;-6.4609,9.9932,0;-5.1525,9.4266,0;-3.3971,10.1368,0;-2.5311,9.6368,0;-2.7141,10.3198,0;-4.3971,8.4048,0;-3.5311,7.9048,0;-4.2141,7.7218,0;-2.8481,8.0878,0;-2.3481,8.9538,0;-1.4821,8.4538,0;-1.9821,7.5878,0;
Duplicates	CHEMBL5195695_m1;CHEMBL5222352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195695_m1.sdf