CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105870_p7 (6122)

Formula C₂₃H₃₂NO₃

MW 370.51

InChIKey ICVMSJILXTXUTA-AUMLRLHDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.816

PSA 65.13

MR 114.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.31641

PM7_Total_Energy_ev -4323.69462

PM7_Electronic_Energy_ev -36290.13232

PM7_Dipole_Debye 8.26301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.264

PM7_LUMO_Energy_ev -3.309

PM7_COSMO_Area_square_ang 416.12

PM7_COSMO_Volue_cubic_ang 484.62

PM7_Electron_Affinity_ev 3.309

PM7_Ionization_Energy_ev 11.264

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -7.2865

PM7_Electronigativity_ev 7.2865

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 6.674177529855437

OPENEYE_Name 1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(3-phenylpropyl)piperidin-1-ium-4-ol

SMILES c1ccc(cc1)CCCC2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C)O

InChI 1/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/p+1/fC23H32NO3/h24H/q+1

InChI_3D 1S/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/p+1/t18-,22+/m0/s1

AuxInfo 1/1/N:18,1,2,3,21,4,5,19,6,7,8,9,20,13,14,15,16,23,10,11,12,22,17,24,25,27,26/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19s20;s11;s18s22;s15s16s23;s12;s17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;s24;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;3.0497,-3.6417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;

Duplicates CHEMBL105870_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.sdf

Formula	C₂₃H₃₂NO₃
MW	370.51
InChIKey	ICVMSJILXTXUTA-AUMLRLHDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.816
PSA	65.13
MR	114.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.31641
PM7_Total_Energy_ev	-4323.69462
PM7_Electronic_Energy_ev	-36290.13232
PM7_Dipole_Debye	8.26301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.264
PM7_LUMO_Energy_ev	-3.309
PM7_COSMO_Area_square_ang	416.12
PM7_COSMO_Volue_cubic_ang	484.62
PM7_Electron_Affinity_ev	3.309
PM7_Ionization_Energy_ev	11.264
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-7.2865
PM7_Electronigativity_ev	7.2865
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	6.674177529855437
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(3-phenylpropyl)piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)CCCC2(CC[NH+](CC2)C(C)C(c3ccc(cc3)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]([C@@H]([N@@H+]1CC[C@@](CC1)(O)CCCc1ccccc1)C)O
InChI	1/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/p+1/fC23H32NO3/h24H/q+1
InChI_3D	1S/C23H31NO3/c1-18(22(26)20-9-11-21(25)12-10-20)24-16-14-23(27,15-17-24)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-12,18,22,25-27H,5,8,13-17H2,1H3/p+1/t18-,22+/m0/s1
AuxInfo	1/1/N:18,1,2,3,21,4,5,19,6,7,8,9,20,13,14,15,16,23,10,11,12,22,17,24,25,27,26/E:(3,4)(6,7)(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19s20;s11;s18s22;s15s16s23;s12;s17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s27;s24;/rC:4.3405,-5.183,0;3.356,-5.3585,0;4.6862,-4.2446,0;2.7106,-4.5879,0;4.0408,-3.4739,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;3.0497,-3.6417,0;-2.4161,4.8783,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.3627,3.9931,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-4.3557,7.1806,0;-1.1236,-1.3417,0;-2.5366,3.4692,0;4.6615,-5.5663,0;3.1852,-5.8285,0;5.1788,-4.1589,0;2.2184,-4.6757,0;4.2136,-3.0048,0;-1.5808,5.9048,0;-3.5695,4.2294,0;-2.5494,7.0562,0;-4.5397,5.3794,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.0406,3.6107,0;.0197,4.3152,0;-.6849,4.3754,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-4.1856,7.6508,0;-.9521,-1.8113,0;-2.4488,2.977,0;.3221,2.3928,0;
Duplicates	CHEMBL105870_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105870_p7.sdf