CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107246_p7 (7715)

Formula C₂₄H₂₇N₂O

MW 359.49

InChIKey COPPDNWLOPWWQJ-GWSBADRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 3.78

PSA 40.11

MR 114.764

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 195.07283

PM7_Total_Energy_ev -3971.79203

PM7_Electronic_Energy_ev -35902.65595

PM7_Dipole_Debye 5.63796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -3.589

PM7_COSMO_Area_square_ang 374.98

PM7_COSMO_Volue_cubic_ang 468.16

PM7_Electron_Affinity_ev 3.589

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -7.761

PM7_Electronigativity_ev 7.761

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 7.21873453978907

OPENEYE_Name [(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(3-methoxyphenyl)methyl]ammonium

SMILES c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4cccc(c4)OC)[NH3+]

Canonical_SMILES COc1cccc(c1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]

InChI 1/C24H26N2O/c1-27-21-14-8-13-20(17-21)23(25)22-15-16-26(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22-24H,15-16,25H2,1H3/p+1/fC24H27N2O/h25H/q+1

InChI_3D 1S/C24H26N2O/c1-27-21-14-8-13-20(17-21)23(25)22-15-16-26(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22-24H,15-16,25H2,1H3/p+1/t22-,23-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,19,20,14,15,16,17,18,21,24,23,26,25,27/E:(2,3)(4,5,6,7)(9,10,11,12)(18,19)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;s19;;s15s16;s17s21;s20s21s23;s24;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;1.1136,-3.257,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.1231,-2.257,0;1.9809,-3.7653,0;2.8582,-2.2685,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;2.8575,-3.2736,0;;.0051,.9999,0;.9999,-.0051,0;3.7137,-4.7793,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;3.7203,-3.7793,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;.6786,-3.5035,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;.6917,-2.0042,0;1.9761,-4.2653,0;3.2921,-2.02,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.2137,-4.776,0;4.2137,-4.7825,0;3.7104,-5.2792,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;

Duplicates CHEMBL107246_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.sdf

Formula	C₂₄H₂₇N₂O
MW	359.49
InChIKey	COPPDNWLOPWWQJ-GWSBADRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	3.78
PSA	40.11
MR	114.764
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	195.07283
PM7_Total_Energy_ev	-3971.79203
PM7_Electronic_Energy_ev	-35902.65595
PM7_Dipole_Debye	5.63796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-3.589
PM7_COSMO_Area_square_ang	374.98
PM7_COSMO_Volue_cubic_ang	468.16
PM7_Electron_Affinity_ev	3.589
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-7.761
PM7_Electronigativity_ev	7.761
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	7.21873453978907
OPENEYE_Name	[(~{S})-[(1~{S},2~{S})-1-benzhydrylazetidin-2-yl]-(3-methoxyphenyl)methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCC3C(c4cccc(c4)OC)[NH3+]
Canonical_SMILES	COc1cccc(c1)[C@@H]([C@@H]1CCN1C(c1ccccc1)c1ccccc1)[NH3+]
InChI	1/C24H26N2O/c1-27-21-14-8-13-20(17-21)23(25)22-15-16-26(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22-24H,15-16,25H2,1H3/p+1/fC24H27N2O/h25H/q+1
InChI_3D	1S/C24H26N2O/c1-27-21-14-8-13-20(17-21)23(25)22-15-16-26(22)24(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,17,22-24H,15-16,25H2,1H3/p+1/t22-,23-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,9,10,11,12,13,19,20,14,15,16,17,18,21,24,23,26,25,27/E:(2,3)(4,5,6,7)(9,10,11,12)(18,19)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;;d8s9;d10s11;s12d14;d13s14;;s19;s19;;s15s16;s17s21;s20s21s23;s24;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:4.9213,4.8713,0;-.3967,4.8984,0;5.178,3.9048,0;3.9574,5.1379,0;.5698,5.1551,0;-.6632,3.9346,0;1.1136,-3.257,0;4.4636,3.1976,0;3.243,4.4307,0;1.277,4.4407,0;.0439,3.2202,0;1.1231,-2.257,0;1.9809,-3.7653,0;2.8582,-2.2685,0;3.4925,3.457,0;1.0176,3.4696,0;1.991,-1.7602,0;2.8575,-3.2736,0;;.0051,.9999,0;.9999,-.0051,0;3.7137,-4.7793,0;2.2487,2.2259,0;1.9999,-.0102,0;1.005,.9948,0;2.9999,-.0153,0;3.7203,-3.7793,0;5.2766,5.2231,0;-.7484,5.2538,0;5.6605,3.7736,0;3.8312,5.6217,0;.701,5.6376,0;-1.147,3.8083,0;.6786,-3.5035,0;4.5919,2.7144,0;2.7611,4.564,0;1.7602,4.5691,0;-.0894,2.7383,0;.6917,-2.0042,0;1.9761,-4.2653,0;3.2921,-2.02,0;-.0026,-.5,0;-.5,.0026,0;-.4949,1.0025,0;.0077,1.4999,0;.9973,-.5051,0;3.2137,-4.776,0;4.2137,-4.7825,0;3.7104,-5.2792,0;2.6005,1.8706,0;2.0024,.4898,0;3.0024,.4847,0;2.9973,-.5153,0;3.4999,-.0179,0;
Duplicates	CHEMBL107246_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107246_p7.sdf