CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101739_p0 (1874)

Formula C₂₅H₂₇NO

MW 357.49

InChIKey MRGNBQGTIXPNTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.18

PSA 12.47

MR 116.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.22445

PM7_Total_Energy_ev -3916.36715

PM7_Electronic_Energy_ev -33659.41747

PM7_Dipole_Debye 0.81597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 389.26

PM7_COSMO_Volue_cubic_ang 455.45

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -4.6065

PM7_Electronigativity_ev 4.6065

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 2.6932151605533696

OPENEYE_Name 1'-[2-(1-naphthyl)ethyl]spiro[chromane-2,4'-piperidine]

SMILES c1ccc2c(c1)cccc2CCN3CCC4(CCc5ccccc5O4)CC3

Canonical_SMILES c1ccc2c(c1)CCC1(O2)CCN(CC1)CCc1cccc2c1cccc2

InChI 1/C25H27NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-11H,12-19H2

InChI_3D 1S/C25H27NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-11H,12-19H2

AuxInfo 1/0/N:1,3,2,4,5,6,9,8,10,7,11,17,24,18,19,20,25,21,22,12,15,14,13,16,23,26,27/E:(15,16)(18,19)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:;0,1.0057,0;1.7125,10.0101,0;.8478,9.5077,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5798,9.5124,0;3.4735,1.0079,0;.8505,8.5077,0;1.7371,0,0;1.7358,1.0057,0;2.5825,8.5124,0;2.6012,1.5124,0;1.7178,8.0101,0;3.4499,8.0147,0;3.4525,7.0147,0;1.7232,6.0101,0;3.4552,6.0147,0;1.7258,5.0101,0;3.4579,5.0147,0;2.5878,6.5124,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5932,4.5124,0;1.7205,7.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7111,10.5101,0;.4141,9.7566,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0122,9.7635,0;3.9064,1.258,0;.4181,8.2566,0;3.6196,8.485,0;3.9425,7.9292,0;3.9447,7.1028,0;3.6248,6.5453,0;1.231,5.9219,0;1.5509,6.4795,0;3.625,6.485,0;3.9478,5.9292,0;1.5561,4.5398,0;1.2332,5.0956,0;3.95,5.1028,0;3.6301,4.5453,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;

Duplicates CHEMBL101739_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.sdf

Formula	C₂₅H₂₇NO
MW	357.49
InChIKey	MRGNBQGTIXPNTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.18
PSA	12.47
MR	116.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.22445
PM7_Total_Energy_ev	-3916.36715
PM7_Electronic_Energy_ev	-33659.41747
PM7_Dipole_Debye	0.81597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	389.26
PM7_COSMO_Volue_cubic_ang	455.45
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-4.6065
PM7_Electronigativity_ev	4.6065
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	2.6932151605533696
OPENEYE_Name	1'-[2-(1-naphthyl)ethyl]spiro[chromane-2,4'-piperidine]
SMILES	c1ccc2c(c1)cccc2CCN3CCC4(CCc5ccccc5O4)CC3
Canonical_SMILES	c1ccc2c(c1)CCC1(O2)CCN(CC1)CCc1cccc2c1cccc2
InChI	1/C25H27NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-11H,12-19H2
InChI_3D	1S/C25H27NO/c1-3-10-23-20(6-1)8-5-9-21(23)13-17-26-18-15-25(16-19-26)14-12-22-7-2-4-11-24(22)27-25/h1-11H,12-19H2
AuxInfo	1/0/N:1,3,2,4,5,6,9,8,10,7,11,17,24,18,19,20,25,21,22,12,15,14,13,16,23,26,27/E:(15,16)(18,19)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:;0,1.0057,0;1.7125,10.0101,0;.8478,9.5077,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.5798,9.5124,0;3.4735,1.0079,0;.8505,8.5077,0;1.7371,0,0;1.7358,1.0057,0;2.5825,8.5124,0;2.6012,1.5124,0;1.7178,8.0101,0;3.4499,8.0147,0;3.4525,7.0147,0;1.7232,6.0101,0;3.4552,6.0147,0;1.7258,5.0101,0;3.4579,5.0147,0;2.5878,6.5124,0;2.5985,2.5124,0;2.5959,3.5124,0;2.5932,4.5124,0;1.7205,7.0101,0;-.4327,-.2506,0;-.4337,1.2544,0;1.7111,10.5101,0;.4141,9.7566,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.0122,9.7635,0;3.9064,1.258,0;.4181,8.2566,0;3.6196,8.485,0;3.9425,7.9292,0;3.9447,7.1028,0;3.6248,6.5453,0;1.231,5.9219,0;1.5509,6.4795,0;3.625,6.485,0;3.9478,5.9292,0;1.5561,4.5398,0;1.2332,5.0956,0;3.95,5.1028,0;3.6301,4.5453,0;2.0985,2.5111,0;3.0985,2.5137,0;2.0959,3.5111,0;3.0959,3.5137,0;
Duplicates	CHEMBL101739_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101739_p0.sdf