CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102319_p7 (2469)

Formula C₂₅H₃₆ClN₂O

MW 416.03

InChIKey RJOKVGOOKXNBKF-XRSAZKFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 5.7835

PSA 33.54

MR 125.301

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.77135

PM7_Total_Energy_ev -4486.97933

PM7_Electronic_Energy_ev -42581.70655

PM7_Dipole_Debye 12.6875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.843

PM7_LUMO_Energy_ev -3.439

PM7_COSMO_Area_square_ang 429.09

PM7_COSMO_Volue_cubic_ang 520.67

PM7_Electron_Affinity_ev 3.439

PM7_Ionization_Energy_ev 11.843

PM7_Energy_Gap_ev 8.404

PM7_Global_Hardness_ev 4.202

PM7_Global_Softness_ev 0.23798191337458352

PM7_Chemical_Potential_ev -7.641

PM7_Electronigativity_ev 7.641

PM7_Back_Donation_Energy_ev -1.0505

PM7_Electrophilicity_ev 6.947272846263684

OPENEYE_Name ~{N}-(1-adamantyl)-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]propanamide

SMILES c1cc(ccc1C2CC[NH+](CC2CCC(=O)NC34CC5CC(C3)CC(C5)C4)C)Cl

Canonical_SMILES O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C25H35ClN2O/c1-28-9-8-23(20-2-5-22(26)6-3-20)21(16-28)4-7-24(29)27-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-3,5-6,17-19,21,23H,4,7-16H2,1H3,(H,27,29)/p+1/fC25H36ClN2O/h27-28H/q+1

InChI_3D 1S/C25H35ClN2O/c1-28-9-8-23(20-2-5-22(26)6-3-20)21(16-28)4-7-24(29)27-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-3,5-6,17-19,21,23H,4,7-16H2,1H3,(H,27,29)/p+1/t17-,18+,19-,21-,23+,25-/m0/s1

AuxInfo 1/1/N:23,1,2,25,3,4,24,8,15,9,10,11,12,13,14,16,18,19,20,5,21,6,17,7,22,29,27,26,28/E:(2,3)(5,6)(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8;;s5s8;s9s10s12;s9s11s13;s10s11s14;s16s17;s12s13s14;;s7;s21s24;s15s16s23;s7s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s27;s26;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;4.5612,1.1451,0;-.8675,.4975,0;8.4921,.9527,0;8.1796,2.9884,0;7.5873,2.5929,0;6.8868,1.7088,0;6.4046,1.3888,0;6.0893,3.3059,0;-.8675,1.5027,0;.8675,1.5027,0;;7.99,1.9355,0;7.4389,1.604,0;7.1513,3.5127,0;.8675,.4975,0;5.8891,2.2572,0;-1.1275,3.3488,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;5.2032,.3784,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;8.9879,1.0177,0;8.387,.4639,0;8.3621,3.4539,0;8.6606,2.8522,0;7.9466,2.9406,0;8.0319,2.3641,0;7.1226,1.2679,0;6.5312,1.3572,0;6.5597,.9135,0;5.9492,1.1824,0;5.5903,3.3367,0;6.0567,3.8048,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;8.4846,2.0088,0;7.3522,1.1115,0;7.2209,4.0079,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;4.5831,2.4678,0;.3221,2.3928,0;

Duplicates CHEMBL102319_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.sdf

Formula	C₂₅H₃₆ClN₂O
MW	416.03
InChIKey	RJOKVGOOKXNBKF-XRSAZKFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	5.7835
PSA	33.54
MR	125.301
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.77135
PM7_Total_Energy_ev	-4486.97933
PM7_Electronic_Energy_ev	-42581.70655
PM7_Dipole_Debye	12.6875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.843
PM7_LUMO_Energy_ev	-3.439
PM7_COSMO_Area_square_ang	429.09
PM7_COSMO_Volue_cubic_ang	520.67
PM7_Electron_Affinity_ev	3.439
PM7_Ionization_Energy_ev	11.843
PM7_Energy_Gap_ev	8.404
PM7_Global_Hardness_ev	4.202
PM7_Global_Softness_ev	0.23798191337458352
PM7_Chemical_Potential_ev	-7.641
PM7_Electronigativity_ev	7.641
PM7_Back_Donation_Energy_ev	-1.0505
PM7_Electrophilicity_ev	6.947272846263684
OPENEYE_Name	~{N}-(1-adamantyl)-3-[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]propanamide
SMILES	c1cc(ccc1C2CC[NH+](CC2CCC(=O)NC34CC5CC(C3)CC(C5)C4)C)Cl
Canonical_SMILES	O=C(N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)CC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C25H35ClN2O/c1-28-9-8-23(20-2-5-22(26)6-3-20)21(16-28)4-7-24(29)27-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-3,5-6,17-19,21,23H,4,7-16H2,1H3,(H,27,29)/p+1/fC25H36ClN2O/h27-28H/q+1
InChI_3D	1S/C25H35ClN2O/c1-28-9-8-23(20-2-5-22(26)6-3-20)21(16-28)4-7-24(29)27-25-13-17-10-18(14-25)12-19(11-17)15-25/h2-3,5-6,17-19,21,23H,4,7-16H2,1H3,(H,27,29)/p+1/t17-,18+,19-,21-,23+,25-/m0/s1
AuxInfo	1/1/N:23,1,2,25,3,4,24,8,15,9,10,11,12,13,14,16,18,19,20,5,21,6,17,7,22,29,27,26,28/E:(2,3)(5,6)(10,11,12)(13,14,15)(17,18,19)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8;;s5s8;s9s10s12;s9s11s13;s10s11s14;s16s17;s12s13s14;;s7;s21s24;s15s16s23;s7s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;s27;s26;/rC:-.7779,-2.2801,0;-2.1081,-1.1661,0;-1.4233,-3.0507,0;-2.7535,-1.9368,0;-1.1236,-1.3417,0;-2.4144,-2.883,0;4.5612,1.1451,0;-.8675,.4975,0;8.4921,.9527,0;8.1796,2.9884,0;7.5873,2.5929,0;6.8868,1.7088,0;6.4046,1.3888,0;6.0893,3.3059,0;-.8675,1.5027,0;.8675,1.5027,0;;7.99,1.9355,0;7.4389,1.604,0;7.1513,3.5127,0;.8675,.4975,0;5.8891,2.2572,0;-1.1275,3.3488,0;3.5762,.9724,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;5.2032,.3784,0;-3.0564,-3.6496,0;-.2853,-2.3657,0;-2.2789,-.6962,0;-1.2505,-3.5199,0;-3.2457,-1.849,0;-1.0376,.0273,0;-1.36,.5838,0;8.9879,1.0177,0;8.387,.4639,0;8.3621,3.4539,0;8.6606,2.8522,0;7.9466,2.9406,0;8.0319,2.3641,0;7.1226,1.2679,0;6.5312,1.3572,0;6.5597,.9135,0;5.9492,1.1824,0;5.5903,3.3367,0;6.0567,3.8048,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;8.4846,2.0088,0;7.3522,1.1115,0;7.2209,4.0079,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.6625,.4799,0;3.4898,1.4649,0;2.5049,1.2922,0;2.6776,.3072,0;4.5831,2.4678,0;.3221,2.3928,0;
Duplicates	CHEMBL102319_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102319_p7.sdf