CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187323_p0 (2529225)

Formula C₂₄H₃₅NO

MW 353.55

InChIKey FWRDTRMMEIYUQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.92

logP 6.508

PSA 23.47

MR 114.21

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.39443

PM7_Total_Energy_ev -3902.21967

PM7_Electronic_Energy_ev -37282.31266

PM7_Dipole_Debye 2.63972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.29

PM7_LUMO_Energy_ev -0.527

PM7_COSMO_Area_square_ang 375.13

PM7_COSMO_Volue_cubic_ang 496.1

PM7_Electron_Affinity_ev 0.527

PM7_Ionization_Energy_ev 8.29

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.4085

PM7_Electronigativity_ev 4.4085

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.503525988664176

OPENEYE_Name 3-[[butyl(2-cycloheptylethyl)amino]methyl]naphthalen-1-ol

SMILES c1ccc2c(c1)cc(cc2O)CN(CCC3CCCCCC3)CCCC

Canonical_SMILES CCCCN(Cc1cc(O)c2c(c1)cccc2)CCC1CCCCCC1

InChI 1/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3

InChI_3D 1S/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3

AuxInfo 1/0/N:18,21,22,11,12,13,14,1,2,15,16,3,4,20,24,23,5,6,19,17,9,7,8,10,25,26/E:(4,5)(6,7)(10,11)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;;s11;s11;s12;s13;s14;s15s16;;s9;s17;s18;s21;s20;s22;s19s23s24;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;10.7052,-.0374,0;10.5539,.9511,0;10.0201,-.7755,0;9.6824,1.4555,0;9.0167,-.699,0;8.7469,1.0938,0;8.4534,.1342,0;5.2042,6.0084,0;4.3394,1.5081,0;6.9376,1.0088,0;5.2045,5.0084,0;5.2047,4.0084,0;6.0714,1.5086,0;5.205,3.0084,0;5.2053,2.0084,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;10.9872,-.4503,0;11.1704,.146,0;11.0526,.9143,0;10.7013,1.4289,0;9.8723,-1.2532,0;10.453,-1.0257,0;10.0233,1.8212,0;9.4023,1.8696,0;8.5507,-.8803,0;9.0902,-1.1936,0;8.6736,1.5884,0;8.2483,1.1312,0;8.1126,-.2317,0;5.7042,6.0085,0;4.7042,6.0082,0;5.2041,6.5084,0;4.5895,1.0752,0;4.0893,1.9411,0;7.1875,1.4419,0;6.6877,.5758,0;4.7045,5.0082,0;5.7045,5.0085,0;4.7047,4.0082,0;5.7047,4.0085,0;6.3213,1.9417,0;5.8216,1.0755,0;4.705,3.0082,0;5.705,3.0085,0;3.0367,-1.749,0;

Duplicates CHEMBL5187323_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.sdf

Formula	C₂₄H₃₅NO
MW	353.55
InChIKey	FWRDTRMMEIYUQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.92
logP	6.508
PSA	23.47
MR	114.21
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.39443
PM7_Total_Energy_ev	-3902.21967
PM7_Electronic_Energy_ev	-37282.31266
PM7_Dipole_Debye	2.63972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.29
PM7_LUMO_Energy_ev	-0.527
PM7_COSMO_Area_square_ang	375.13
PM7_COSMO_Volue_cubic_ang	496.1
PM7_Electron_Affinity_ev	0.527
PM7_Ionization_Energy_ev	8.29
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.4085
PM7_Electronigativity_ev	4.4085
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.503525988664176
OPENEYE_Name	3-[[butyl(2-cycloheptylethyl)amino]methyl]naphthalen-1-ol
SMILES	c1ccc2c(c1)cc(cc2O)CN(CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCCN(Cc1cc(O)c2c(c1)cccc2)CCC1CCCCCC1
InChI	1/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3
InChI_3D	1S/C24H35NO/c1-2-3-15-25(16-14-20-10-6-4-5-7-11-20)19-21-17-22-12-8-9-13-23(22)24(26)18-21/h8-9,12-13,17-18,20,26H,2-7,10-11,14-16,19H2,1H3
AuxInfo	1/0/N:18,21,22,11,12,13,14,1,2,15,16,3,4,20,24,23,5,6,19,17,9,7,8,10,25,26/E:(4,5)(6,7)(10,11)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;d6s8;;s11;s11;s12;s13;s14;s15s16;;s9;s17;s18;s21;s20;s22;s19s23s24;s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:0,1.0057,0;;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;1.7358,1.0057,0;1.7371,0,0;3.4735,1.0079,0;2.6038,-.4989,0;10.7052,-.0374,0;10.5539,.9511,0;10.0201,-.7755,0;9.6824,1.4555,0;9.0167,-.699,0;8.7469,1.0938,0;8.4534,.1342,0;5.2042,6.0084,0;4.3394,1.5081,0;6.9376,1.0088,0;5.2045,5.0084,0;5.2047,4.0084,0;6.0714,1.5086,0;5.205,3.0084,0;5.2053,2.0084,0;2.6037,-1.4989,0;-.4337,1.2544,0;-.4327,-.2506,0;.8679,2.0135,0;.8677,-.9978,0;2.5999,2.0124,0;3.9078,-.2479,0;10.9872,-.4503,0;11.1704,.146,0;11.0526,.9143,0;10.7013,1.4289,0;9.8723,-1.2532,0;10.453,-1.0257,0;10.0233,1.8212,0;9.4023,1.8696,0;8.5507,-.8803,0;9.0902,-1.1936,0;8.6736,1.5884,0;8.2483,1.1312,0;8.1126,-.2317,0;5.7042,6.0085,0;4.7042,6.0082,0;5.2041,6.5084,0;4.5895,1.0752,0;4.0893,1.9411,0;7.1875,1.4419,0;6.6877,.5758,0;4.7045,5.0082,0;5.7045,5.0085,0;4.7047,4.0082,0;5.7047,4.0085,0;6.3213,1.9417,0;5.8216,1.0755,0;4.705,3.0082,0;5.705,3.0085,0;3.0367,-1.749,0;
Duplicates	CHEMBL5187323_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187323_p0.sdf