CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106191_p7 (6503)

Formula C₂₄H₃₄NO₃

MW 384.54

InChIKey STUATRUKRPVHDN-BLFWJCSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

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 3.72

logP 4.2061

PSA 65.13

MR 118.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.51562

PM7_Total_Energy_ev -4473.65087

PM7_Electronic_Energy_ev -37877.00164

PM7_Dipole_Debye 10.39728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -3.319

PM7_COSMO_Area_square_ang 436.08

PM7_COSMO_Volue_cubic_ang 506.88

PM7_Electron_Affinity_ev 3.319

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -7.1735

PM7_Electronigativity_ev 7.1735

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 6.675198112595667

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

SMILES c1ccc(cc1)CCCCC2(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)CCCCc1ccccc1)C)O

InChI 1/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/p+1/fC24H34NO3/h25H/q+1

InChI_3D 1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/p+1/t19-,23+/m0/s1

AuxInfo 1/1/N:18,1,2,3,21,22,4,5,19,6,7,8,9,20,13,14,15,16,24,10,11,12,23,17,25,26,28,27/E:(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19;s20s21;s11;s18s23;s15s16s24;s12;s17;s23;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;s22;s23;s24;s26;s27;s28;s25;/rC:4.9825,-5.9496,0;3.998,-6.1252,0;5.3282,-5.0112,0;3.3526,-5.3545,0;4.6828,-4.2406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;3.6918,-4.4083,0;-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;3.0497,-3.6417,0;1.1236,-1.3417,0;2.4077,-2.875,0;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;5.3036,-6.333,0;3.8273,-6.5951,0;5.8208,-4.9256,0;2.8604,-5.4423,0;4.8557,-3.7714,0;-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;2.6664,-3.9627,0;3.4331,-3.3206,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;2.149,-1.7873,0;1.3823,-2.4294,0;-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 CHEMBL106191_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.sdf

Formula	C₂₄H₃₄NO₃
MW	384.54
InChIKey	STUATRUKRPVHDN-BLFWJCSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
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	3.72
logP	4.2061
PSA	65.13
MR	118.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.51562
PM7_Total_Energy_ev	-4473.65087
PM7_Electronic_Energy_ev	-37877.00164
PM7_Dipole_Debye	10.39728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-3.319
PM7_COSMO_Area_square_ang	436.08
PM7_COSMO_Volue_cubic_ang	506.88
PM7_Electron_Affinity_ev	3.319
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-7.1735
PM7_Electronigativity_ev	7.1735
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	6.675198112595667
OPENEYE_Name	1-[(1~{S},2~{S})-2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-4-(4-phenylbutyl)piperidin-1-ium-4-ol
SMILES	c1ccc(cc1)CCCCC2(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)CCCCc1ccccc1)C)O
InChI	1/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/p+1/fC24H34NO3/h25H/q+1
InChI_3D	1S/C24H33NO3/c1-19(23(27)21-10-12-22(26)13-11-21)25-17-15-24(28,16-18-25)14-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-13,19,23,26-28H,5-6,9,14-18H2,1H3/p+1/t19-,23+/m0/s1
AuxInfo	1/1/N:18,1,2,3,21,22,4,5,19,6,7,8,9,20,13,14,15,16,24,10,11,12,23,17,25,26,28,27/E:(3,4)(7,8)(10,11)(12,13)(15,16)(17,18)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;;s10;s17;s19;s20s21;s11;s18s23;s15s16s24;s12;s17;s23;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;s22;s23;s24;s26;s27;s28;s25;/rC:4.9825,-5.9496,0;3.998,-6.1252,0;5.3282,-5.0112,0;3.3526,-5.3545,0;4.6828,-4.2406,0;-2.0732,5.8177,0;-3.4001,4.6999,0;-2.7208,6.5865,0;-4.0477,5.4686,0;3.6918,-4.4083,0;-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;3.0497,-3.6417,0;1.1236,-1.3417,0;2.4077,-2.875,0;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;5.3036,-6.333,0;3.8273,-6.5951,0;5.8208,-4.9256,0;2.8604,-5.4423,0;4.8557,-3.7714,0;-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;2.6664,-3.9627,0;3.4331,-3.3206,0;1.5069,-1.0206,0;.7402,-1.6627,0;2.0243,-3.196,0;2.791,-2.554,0;2.149,-1.7873,0;1.3823,-2.4294,0;-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	CHEMBL106191_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106191_p7.sdf