CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103144_p7 (3250)

Formula C₂₄H₃₄ClN₂O₂

MW 418

InChIKey ONVQNICZEDGKRG-JNYLOLLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5

logP 5.6133

PSA 42.77

MR 121.968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.03374

PM7_Total_Energy_ev -4631.94898

PM7_Electronic_Energy_ev -43327.56644

PM7_Dipole_Debye 21.98053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.713

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 422.98

PM7_COSMO_Volue_cubic_ang 508.52

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 11.713

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -7.768

PM7_Electronigativity_ev 7.768

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 7.647886438529785

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

SMILES c1cc(ccc1C2CC[NH+](CC2COC(=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)OC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl

InChI 1/C24H33ClN2O2/c1-27-7-6-22(19-2-4-21(25)5-3-19)20(14-27)15-29-23(28)26-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18,20,22H,6-15H2,1H3,(H,26,28)/p+1/fC24H34ClN2O2/h26-27H/q+1

InChI_3D 1S/C24H33ClN2O2/c1-27-7-6-22(19-2-4-21(25)5-3-19)20(14-27)15-29-23(28)26-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18,20,22H,6-15H2,1H3,(H,26,28)/p+1/t16-,17+,18-,20-,22-,24-/m1/s1

AuxInfo 1/1/N:23,1,2,3,4,8,15,9,10,11,12,13,14,16,24,18,19,20,5,21,6,17,7,22,29,26,25,27,28/E:(2,3)(4,5)(8,9,10)(11,12,13)(16,17,18)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8;;s5s8;s9s10s12;s9s11s13;s10s11s14;s16s17;s12s13s14;;s21;s15s16s23;s7s22;d7;s7s24;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;s26;s25;/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;3.9191,1.9118,0;-.8675,.4975,0;7.6782,4.6259,0;5.759,5.3731,0;5.8054,4.6624,0;6.2208,3.6137,0;6.2568,3.0362,0;4.4389,3.7216,0;-.8675,1.5027,0;.8675,1.5027,0;;6.5761,4.6825,0;6.5876,4.0394,0;4.7908,4.7447,0;.8675,.4975,0;5.247,3.0238,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-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;7.8698,5.0878,0;8.049,4.2905,0;5.4472,5.7639,0;6.1175,5.7216,0;5.6839,5.1474,0;6.2258,4.933,0;6.7205,3.5975,0;6.3475,3.13,0;6.746,2.9328,0;6.2079,2.5386,0;4.1627,3.3048,0;3.9905,3.9428,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;6.7599,5.1475,0;6.9707,3.7181,0;4.3968,5.0526,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;.3221,2.3928,0;

Duplicates CHEMBL103144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.sdf

Formula	C₂₄H₃₄ClN₂O₂
MW	418
InChIKey	ONVQNICZEDGKRG-JNYLOLLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5
logP	5.6133
PSA	42.77
MR	121.968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.03374
PM7_Total_Energy_ev	-4631.94898
PM7_Electronic_Energy_ev	-43327.56644
PM7_Dipole_Debye	21.98053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.713
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	422.98
PM7_COSMO_Volue_cubic_ang	508.52
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	11.713
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-7.768
PM7_Electronigativity_ev	7.768
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	7.647886438529785
OPENEYE_Name	[(1~{S},3~{R},4~{S})-4-(4-chlorophenyl)-1-methyl-piperidin-1-ium-3-yl]methyl ~{N}-(1-adamantyl)carbamate
SMILES	c1cc(ccc1C2CC[NH+](CC2COC(=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)OC[C@H]1C[N@@H+](C)CC[C@@H]1c1ccc(cc1)Cl
InChI	1/C24H33ClN2O2/c1-27-7-6-22(19-2-4-21(25)5-3-19)20(14-27)15-29-23(28)26-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18,20,22H,6-15H2,1H3,(H,26,28)/p+1/fC24H34ClN2O2/h26-27H/q+1
InChI_3D	1S/C24H33ClN2O2/c1-27-7-6-22(19-2-4-21(25)5-3-19)20(14-27)15-29-23(28)26-24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,16-18,20,22H,6-15H2,1H3,(H,26,28)/p+1/t16-,17+,18-,20-,22-,24-/m1/s1
AuxInfo	1/1/N:23,1,2,3,4,8,15,9,10,11,12,13,14,16,24,18,19,20,5,21,6,17,7,22,29,26,25,27,28/E:(2,3)(4,5)(8,9,10)(11,12,13)(16,17,18)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s8;;s5s8;s9s10s12;s9s11s13;s10s11s14;s16s17;s12s13s14;;s21;s15s16s23;s7s22;d7;s7s24;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;s26;s25;/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;3.9191,1.9118,0;-.8675,.4975,0;7.6782,4.6259,0;5.759,5.3731,0;5.8054,4.6624,0;6.2208,3.6137,0;6.2568,3.0362,0;4.4389,3.7216,0;-.8675,1.5027,0;.8675,1.5027,0;;6.5761,4.6825,0;6.5876,4.0394,0;4.7908,4.7447,0;.8675,.4975,0;5.247,3.0238,0;-1.1275,3.3488,0;2.5912,.7997,0;0,2.0104,0;4.9041,2.0845,0;3.2771,2.6784,0;3.5762,.9724,0;-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;7.8698,5.0878,0;8.049,4.2905,0;5.4472,5.7639,0;6.1175,5.7216,0;5.6839,5.1474,0;6.2258,4.933,0;6.7205,3.5975,0;6.3475,3.13,0;6.746,2.9328,0;6.2079,2.5386,0;4.1627,3.3048,0;3.9905,3.9428,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;6.7599,5.1475,0;6.9707,3.7181,0;4.3968,5.0526,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.5049,1.2922,0;2.6776,.3072,0;5.2251,1.7011,0;.3221,2.3928,0;
Duplicates	CHEMBL103144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103144_p7.sdf