CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196963_s0_p0 (2539809)

Formula C₂₅H₂₇NO₂

MW 373.49

InChIKey VYZVDWSNMJGUNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.6709

PSA 32.7

MR 117.325

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.57855

PM7_Total_Energy_ev -4211.5639

PM7_Electronic_Energy_ev -36945.82717

PM7_Dipole_Debye 1.89946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 395.42

PM7_COSMO_Volue_cubic_ang 469.22

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.749

PM7_Global_Hardness_ev 3.8745

PM7_Global_Softness_ev 0.2580978190734288

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -0.968625

PM7_Electrophilicity_ev 2.5126024325719447

OPENEYE_Name (4~{S})-1'-(2-phenylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

SMILES c1ccc(cc1)CCN2CCC3(CC2)CC(c4ccc5ccccc5c4O3)O

Canonical_SMILES O[C@H]1CC2(CCN(CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1

InChI 1/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2

InChI_3D 1S/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/t23-/m0/s1

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,7,8,9,24,17,18,25,20,21,19,15,12,13,14,22,16,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;;;;s17;s18;s14s19;s17s18s19;s15;s24;s20s21s25;s16s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;/rC:;-3.4641,10.0104,0;-3.4641,9.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,10.5104,0;-2.5981,8.5104,0;-.866,10.5104,0;0,10.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,10.0104,0;-1.7321,9.0104,0;0,9.0104,0;0,2.0104,0;-.866,8.5104,0;-.866,6.5104,0;.866,6.5104,0;.866,7.5104,0;-.866,5.5104,0;.866,5.5104,0;.866,8.5104,0;0,7.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;1.208,9.4501,0;0,-.5,0;-3.8971,10.2604,0;-3.8971,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,11.0104,0;-2.5981,8.0104,0;-.866,11.0104,0;.433,10.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3584,6.4236,0;-1.037,6.9802,0;1.037,6.9802,0;1.3584,6.4236,0;1.3584,7.5972,0;1.037,7.0406,0;-1.037,5.0406,0;-1.3584,5.5972,0;1.3584,5.5972,0;1.037,5.0406,0;1.3584,8.4236,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.7004,9.5369,0;

Duplicates CHEMBL5196963_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.sdf

Formula	C₂₅H₂₇NO₂
MW	373.49
InChIKey	VYZVDWSNMJGUNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.6709
PSA	32.7
MR	117.325
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.57855
PM7_Total_Energy_ev	-4211.5639
PM7_Electronic_Energy_ev	-36945.82717
PM7_Dipole_Debye	1.89946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	395.42
PM7_COSMO_Volue_cubic_ang	469.22
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.749
PM7_Global_Hardness_ev	3.8745
PM7_Global_Softness_ev	0.2580978190734288
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-0.968625
PM7_Electrophilicity_ev	2.5126024325719447
OPENEYE_Name	(4~{S})-1'-(2-phenylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILES	c1ccc(cc1)CCN2CCC3(CC2)CC(c4ccc5ccccc5c4O3)O
Canonical_SMILES	O[C@H]1CC2(CCN(CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1
InChI	1/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2
InChI_3D	1S/C25H27NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11,23,27H,12-18H2/t23-/m0/s1
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,7,8,9,24,17,18,25,20,21,19,15,12,13,14,22,16,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;;;;s17;s18;s14s19;s17s18s19;s15;s24;s20s21s25;s16s23;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s28;/rC:;-3.4641,10.0104,0;-3.4641,9.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,10.5104,0;-2.5981,8.5104,0;-.866,10.5104,0;0,10.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,10.0104,0;-1.7321,9.0104,0;0,9.0104,0;0,2.0104,0;-.866,8.5104,0;-.866,6.5104,0;.866,6.5104,0;.866,7.5104,0;-.866,5.5104,0;.866,5.5104,0;.866,8.5104,0;0,7.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-.866,7.5104,0;1.208,9.4501,0;0,-.5,0;-3.8971,10.2604,0;-3.8971,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,11.0104,0;-2.5981,8.0104,0;-.866,11.0104,0;.433,10.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3584,6.4236,0;-1.037,6.9802,0;1.037,6.9802,0;1.3584,6.4236,0;1.3584,7.5972,0;1.037,7.0406,0;-1.037,5.0406,0;-1.3584,5.5972,0;1.3584,5.5972,0;1.037,5.0406,0;1.3584,8.4236,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.7004,9.5369,0;
Duplicates	CHEMBL5196963_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196963_s0_p0.sdf