CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101005_p7 (1063)

Formula C₃₂H₄₀NO₃

MW 486.67

InChIKey DTYSYXOVYCUFES-KARQBCCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.9797

PSA 39.97

MR 152.642

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.14523

PM7_Total_Energy_ev -5536.33365

PM7_Electronic_Energy_ev -57376.16889

PM7_Dipole_Debye 11.30001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.195

PM7_LUMO_Energy_ev -3.127

PM7_COSMO_Area_square_ang 511.62

PM7_COSMO_Volue_cubic_ang 639.15

PM7_Electron_Affinity_ev 3.127

PM7_Ionization_Energy_ev 11.195

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -7.161

PM7_Electronigativity_ev 7.161

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 6.355964427367377

OPENEYE_Name 1-[4-[3-[4-(bis-p-tolylmethyl)piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)C)c4ccc(cc4)C

Canonical_SMILES COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)C

InChI 1/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3/p+1/fC32H40NO3/h33H/q+1

InChI_3D 1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3/p+1

AuxInfo 1/1/N:25,26,27,28,29,2,3,4,5,6,7,8,9,1,10,20,21,30,22,23,31,11,13,14,19,15,16,24,12,17,18,32,33,34,35,36/E:(1,2)(6,7,8,9)(10,11,12,13)(16,17)(19,20)(23,24)(26,27)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s6d7;s8d9;s10;s11d17;s12;;;s20;s21;s20s21;s13;s14;s19;;;s29;s29;s15s16s24;s22s23s30;d19;s18s28;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-1.3899,7.6974,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.4021,-2.7112,0;2.0719,-3.8252,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;2.7567,-1.9406,0;1.4265,-3.0545,0;-1.7301,6.757,0;-3.0198,8.2924,0;-2.0297,8.466,0;-1.7594,-3.756,0;3.0564,-3.6496,0;-.2181,-2.4652,0;1.7656,-2.1083,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1011,-4.8796,0;3.6984,-4.4163,0;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-.8974,7.7838,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.8947,-2.6256,0;1.9011,-4.2951,0;.4188,-3.6291,0;-1.2521,-1.6339,0;2.9295,-1.4714,0;.9343,-3.1423,0;-1.4085,6.3742,0;-3.3397,8.6767,0;-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;-.321,-.3833,0;-2.78,-5.2629,0;-3.4221,-4.4963,0;-3.4844,-5.2006,0;3.3151,-4.7373,0;4.0818,-4.0953,0;4.0195,-4.7996,0;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL101005_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.sdf

Formula	C₃₂H₄₀NO₃
MW	486.67
InChIKey	DTYSYXOVYCUFES-KARQBCCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.9797
PSA	39.97
MR	152.642
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.14523
PM7_Total_Energy_ev	-5536.33365
PM7_Electronic_Energy_ev	-57376.16889
PM7_Dipole_Debye	11.30001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.195
PM7_LUMO_Energy_ev	-3.127
PM7_COSMO_Area_square_ang	511.62
PM7_COSMO_Volue_cubic_ang	639.15
PM7_Electron_Affinity_ev	3.127
PM7_Ionization_Energy_ev	11.195
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-7.161
PM7_Electronigativity_ev	7.161
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	6.355964427367377
OPENEYE_Name	1-[4-[3-[4-(bis-p-tolylmethyl)piperidin-1-ium-1-yl]propoxy]-3-methoxy-phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)OC)OCCC[NH+]2CCC(CC2)C(c3ccc(cc3)C)c4ccc(cc4)C
Canonical_SMILES	COc1cc(ccc1OCCC[N@@H+]1CC[C@H](CC1)C(c1ccc(cc1)C)c1ccc(cc1)C)C(=O)C
InChI	1/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3/p+1/fC32H40NO3/h33H/q+1
InChI_3D	1S/C32H39NO3/c1-23-6-10-26(11-7-23)32(27-12-8-24(2)9-13-27)28-16-19-33(20-17-28)18-5-21-36-30-15-14-29(25(3)34)22-31(30)35-4/h6-15,22,28,32H,5,16-21H2,1-4H3/p+1
AuxInfo	1/1/N:25,26,27,28,29,2,3,4,5,6,7,8,9,1,10,20,21,30,22,23,31,11,13,14,19,15,16,24,12,17,18,32,33,34,35,36/E:(1,2)(6,7,8,9)(10,11,12,13)(16,17)(19,20)(23,24)(26,27)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d4;s5;d1;;s1d11;s2d3;s4d5;s6d7;s8d9;s10;s11d17;s12;;;s20;s21;s20s21;s13;s14;s19;;;s29;s29;s15s16s24;s22s23s30;d19;s18s28;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:-1.3899,7.6974,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.4021,-2.7112,0;2.0719,-3.8252,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;2.7567,-1.9406,0;1.4265,-3.0545,0;-1.7301,6.757,0;-3.0198,8.2924,0;-2.0297,8.466,0;-1.7594,-3.756,0;3.0564,-3.6496,0;-.2181,-2.4652,0;1.7656,-2.1083,0;-2.7202,6.5835,0;-3.3701,7.3503,0;-1.6854,9.4048,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-3.1011,-4.8796,0;3.6984,-4.4163,0;-2.3263,10.1724,0;-4.9971,7.9443,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;1.1236,-1.3417,0;0,2.0104,0;-.7002,9.5761,0;-4.3551,7.1776,0;-3.0604,5.6431,0;-.8974,7.7838,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;3.8947,-2.6256,0;1.9011,-4.2951,0;.4188,-3.6291,0;-1.2521,-1.6339,0;2.9295,-1.4714,0;.9343,-3.1423,0;-1.4085,6.3742,0;-3.3397,8.6767,0;-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;-.321,-.3833,0;-2.78,-5.2629,0;-3.4221,-4.4963,0;-3.4844,-5.2006,0;3.3151,-4.7373,0;4.0818,-4.0953,0;4.0195,-4.7996,0;-2.7101,9.852,0;-1.9425,10.4929,0;-2.6468,10.5562,0;-4.6138,8.2653,0;-5.3804,7.6232,0;-5.3181,8.3276,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.7985,4.5562,0;-2.0337,5.2005,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL101005_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101005_p7.sdf