CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100074_s0_p0 (75)

Formula C₃₀H₃₀F₂N₂O₃

MW 504.58

InChIKey UOQLSPFWTCFDKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.97

logP 5.71458

PSA 62.56

MR 141.296

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.67078

PM7_Total_Energy_ev -6277.06593

PM7_Electronic_Energy_ev -61841.78461

PM7_Dipole_Debye 7.01608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 439.65

PM7_COSMO_Volue_cubic_ang 622.09

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.378

PM7_Global_Hardness_ev 4.189

PM7_Global_Softness_ev 0.23872045834328

PM7_Chemical_Potential_ev -4.592

PM7_Electronigativity_ev 4.592

PM7_Back_Donation_Energy_ev -1.04725

PM7_Electrophilicity_ev 2.516885175459537

OPENEYE_Name 2-[(1~{S},3~{S})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-3-yl]-2,2-bis(4-fluorophenyl)acetonitrile

SMILES C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CCN(C3)CCCOc4ccc(cc4OC)C(=O)C

Canonical_SMILES N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)[C@@H]1CCN(C1)CCCOc1ccc(cc1OC)C(=O)C

InChI 1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3

InChI_3D 1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/t25-/m1/s1

AuxInfo 1/0/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:2.9222,.6112,0;3.0951,6.0414,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;2.2298,5.5401,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;2.2296,7.5452,0;3.0994,7.0414,0;4.4238,-.7332,0;2.3461,-2.0778,0;1.3599,6.0439,0;1.3554,7.0491,0;6.3896,-1.1543,0;1.9249,-4.0436,0;3.9669,7.5389,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8314,7.0364,0;-.3766,7.0515,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;3.9697,8.5389,0;.4901,7.5503,0;.4947,5.5426,0;7.3674,-1.3638,0;1.7154,-5.0214,0;3.5277,5.7908,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;2.2298,5.0401,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;2.2318,8.0452,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.5802,6.6041,0;5.0827,7.4687,0;5.2637,6.7852,0;-.1272,6.6182,0;-.626,7.4849,0;-.81,6.8021,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;

Duplicates CHEMBL100074_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.sdf

Formula	C₃₀H₃₀F₂N₂O₃
MW	504.58
InChIKey	UOQLSPFWTCFDKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.97
logP	5.71458
PSA	62.56
MR	141.296
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.67078
PM7_Total_Energy_ev	-6277.06593
PM7_Electronic_Energy_ev	-61841.78461
PM7_Dipole_Debye	7.01608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	439.65
PM7_COSMO_Volue_cubic_ang	622.09
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.378
PM7_Global_Hardness_ev	4.189
PM7_Global_Softness_ev	0.23872045834328
PM7_Chemical_Potential_ev	-4.592
PM7_Electronigativity_ev	4.592
PM7_Back_Donation_Energy_ev	-1.04725
PM7_Electrophilicity_ev	2.516885175459537
OPENEYE_Name	2-[(1~{S},3~{S})-1-[3-(4-acetyl-2-methoxy-phenoxy)propyl]pyrrolidin-3-yl]-2,2-bis(4-fluorophenyl)acetonitrile
SMILES	C(#N)C(c1ccc(cc1)F)(c2ccc(cc2)F)C3CCN(C3)CCCOc4ccc(cc4OC)C(=O)C
Canonical_SMILES	N#CC(c1ccc(cc1)F)(c1ccc(cc1)F)[C@@H]1CCN(C1)CCCOc1ccc(cc1OC)C(=O)C
InChI	1/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3
InChI_3D	1S/C30H30F2N2O3/c1-21(35)22-4-13-28(29(18-22)36-2)37-17-3-15-34-16-14-25(19-34)30(20-33,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,18,25H,3,14-17,19H2,1-2H3/t25-/m1/s1
AuxInfo	1/0/N:25,26,27,2,3,4,5,6,8,9,10,11,7,21,28,22,29,12,23,1,20,13,14,15,24,18,19,16,17,30,36,37,31,32,33,34,35/E:(5,6,7,8)(9,10,11,12)(23,24)(26,27)(31,32)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d2;d3;s4;d5;s6;;s2d12;s3d4;s5d6;s7;s12d16;s8d9;s10d11;s13;;s21;;s21s23;s20;;;s27;s27;s1s14s15s24;t1;s22s23s28;d20;s17s26;s16s29;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;/rC:2.9222,.6112,0;3.0951,6.0414,0;5.092,.0108,0;4.7286,-1.6857,0;3.0901,-2.746,0;1.3936,-2.3825,0;2.2298,5.5401,0;6.0749,-.1997,0;5.7115,-1.8962,0;2.8795,-3.7289,0;1.183,-3.3654,0;2.2296,7.5452,0;3.0994,7.0414,0;4.4238,-.7332,0;2.3461,-2.0778,0;1.3599,6.0439,0;1.3554,7.0491,0;6.3896,-1.1543,0;1.9249,-4.0436,0;3.9669,7.5389,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.8314,7.0364,0;-.3766,7.0515,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;2.7127,-.3666,0;3.1316,1.589,0;.5008,1.5426,0;3.9697,8.5389,0;.4901,7.5503,0;.4947,5.5426,0;7.3674,-1.3638,0;1.7154,-5.0214,0;3.5277,5.7908,0;4.9376,.4864,0;4.3929,-2.0562,0;3.5657,-2.5915,0;1.0231,-2.0468,0;2.2298,5.0401,0;6.409,.1723,0;5.8638,-2.3725,0;3.2515,-4.0629,0;.7068,-3.5177,0;2.2318,8.0452,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;4.5802,6.6041,0;5.0827,7.4687,0;5.2637,6.7852,0;-.1272,6.6182,0;-.626,7.4849,0;-.81,6.8021,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;
Duplicates	CHEMBL100074_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100074_s0_p0.sdf