CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101110_s0_p7 (1181)

Formula C₂₂H₂₇F₂N₂O

MW 373.47

InChIKey SRZVUZNRRNCUBP-NIFCHGMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.224

PSA 24.75

MR 111.966

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.74366

PM7_Total_Energy_ev -4659.11883

PM7_Electronic_Energy_ev -36467.25847

PM7_Dipole_Debye 8.91466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.874

PM7_LUMO_Energy_ev -3.82

PM7_COSMO_Area_square_ang 394.95

PM7_COSMO_Volue_cubic_ang 466.72

PM7_Electron_Affinity_ev 3.82

PM7_Ionization_Energy_ev 11.874

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -7.847

PM7_Electronigativity_ev 7.847

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 7.64532021355848

OPENEYE_Name 1-(4-fluorophenyl)-4-[(1~{S},2~{S},4~{S})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-ium-1-yl]butan-1-one

SMILES c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2C)Cc3ccc(cc3)F)F

Canonical_SMILES Fc1ccc(cc1)CN1CC[N@@H+]([C@H](C1)C)CCCC(=O)c1ccc(cc1)F

InChI 1/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/p+1/fC22H27F2N2O/h26H/q+1

InChI_3D 1S/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:18,21,20,3,4,1,2,7,8,5,6,22,14,15,16,19,17,10,9,12,11,13,27,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;s17;s10;s13;s20;s21;s14s16s19;s15s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;1.7349,-2.9951,0;-.0001,-2.9951,0;-2.1572,7.794,0;-.5256,7.2037,0;1.7349,-4.0003,0;-.0001,-4.0003,0;-1.8526,6.0858,0;.8674,-2.4976,0;-1.1687,7.9763,0;.8674,-4.508,0;-2.1928,5.1454,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.3397,2.6472,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-.8285,8.9166,0;.8674,-5.508,0;-2.9912,6.7602,0;-.5461,5.8756,0;2.1675,-2.7445,0;-.4328,-2.7445,0;-2.4804,8.1754,0;-.0332,7.29,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates CHEMBL101110_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.sdf

Formula	C₂₂H₂₇F₂N₂O
MW	373.47
InChIKey	SRZVUZNRRNCUBP-NIFCHGMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.224
PSA	24.75
MR	111.966
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.74366
PM7_Total_Energy_ev	-4659.11883
PM7_Electronic_Energy_ev	-36467.25847
PM7_Dipole_Debye	8.91466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.874
PM7_LUMO_Energy_ev	-3.82
PM7_COSMO_Area_square_ang	394.95
PM7_COSMO_Volue_cubic_ang	466.72
PM7_Electron_Affinity_ev	3.82
PM7_Ionization_Energy_ev	11.874
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-7.847
PM7_Electronigativity_ev	7.847
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	7.64532021355848
OPENEYE_Name	1-(4-fluorophenyl)-4-[(1~{S},2~{S},4~{S})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-ium-1-yl]butan-1-one
SMILES	c1cc(ccc1C(=O)CCC[NH+]2CCN(CC2C)Cc3ccc(cc3)F)F
Canonical_SMILES	Fc1ccc(cc1)CN1CC[N@@H+]([C@H](C1)C)CCCC(=O)c1ccc(cc1)F
InChI	1/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/p+1/fC22H27F2N2O/h26H/q+1
InChI_3D	1S/C22H26F2N2O/c1-17-15-25(16-18-4-8-20(23)9-5-18)13-14-26(17)12-2-3-22(27)19-6-10-21(24)11-7-19/h4-11,17H,2-3,12-16H2,1H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:18,21,20,3,4,1,2,7,8,5,6,22,14,15,16,19,17,10,9,12,11,13,27,26,23,24,25/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;s17;s10;s13;s20;s21;s14s16s19;s15s17s22;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-2.4991,6.8487,0;-.8676,6.2585,0;1.7349,-2.9951,0;-.0001,-2.9951,0;-2.1572,7.794,0;-.5256,7.2037,0;1.7349,-4.0003,0;-.0001,-4.0003,0;-1.8526,6.0858,0;.8674,-2.4976,0;-1.1687,7.9763,0;.8674,-4.508,0;-2.1928,5.1454,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;2.3397,2.6472,0;.8674,-1.4976,0;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.1773,4.9699,0;-.8285,8.9166,0;.8674,-5.508,0;-2.9912,6.7602,0;-.5461,5.8756,0;2.1675,-2.7445,0;-.4328,-2.7445,0;-2.4804,8.1754,0;-.0332,7.29,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.3674,-1.4976,0;1.3674,-1.4976,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	CHEMBL101110_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101110_s0_p7.sdf