CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177683 (93942)

Formula C₂₈H₃₁FN₂O

MW 430.57

InChIKey ZQLOAGFNRKBEAJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.5578

PSA 38.05

MR 125.877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.48741

PM7_Total_Energy_ev -4988.72264

PM7_Electronic_Energy_ev -46544.6207

PM7_Dipole_Debye 4.29016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 426.64

PM7_COSMO_Volue_cubic_ang 533.76

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 2.7234307791569377

OPENEYE_Name (1~{S},2~{R},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol

SMILES C#CC1(CCC2C1(CCC3C2CCC4=Cc5c(cnn5c6ccc(cc6)F)CC43C)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F

InChI 1/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3

InChI_3D 1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27+,28+/m1/s1

AuxInfo 1/0/N:1,27,28,2,15,5,6,3,4,16,18,17,20,19,12,14,7,8,13,10,9,21,22,23,11,25,26,24,32,29,30,31/E:(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s7;s3d4;s5d6;d8;s11;d12;s8;s13;s15;;;s17;s18;s16;s18s21;s17s21;s2s19;s13s14s22;s20s23s24;s25;s26;d7;s9s11s29;s24;s10;s1;s3;s4;s5;s6;s7;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s31;/rC:-2.6464,2.6144,0;-2.002,1.8498,0;-6.093,-5.271,0;-7.828,-5.2734,0;-6.0916,-6.2762,0;-7.8266,-6.2786,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9612,-4.7747,0;-6.9584,-6.7851,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-4.3557,-2.5163,0;-5.2249,-1.0027,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.2533,1.8501,0;-6.957,-7.7851,0;-2.9687,2.9967,0;-5.6607,-5.0198,0;-8.261,-5.0234,0;-5.6575,-6.5243,0;-8.26,-6.5279,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;.0832,2.3203,0;

Duplicates ChEBI177683

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.sdf

Formula	C₂₈H₃₁FN₂O
MW	430.57
InChIKey	ZQLOAGFNRKBEAJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.5578
PSA	38.05
MR	125.877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.48741
PM7_Total_Energy_ev	-4988.72264
PM7_Electronic_Energy_ev	-46544.6207
PM7_Dipole_Debye	4.29016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	426.64
PM7_COSMO_Volue_cubic_ang	533.76
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	2.7234307791569377
OPENEYE_Name	(1~{S},2~{R},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-7-(4-fluorophenyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9-trien-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=Cc5c(cnn5c6ccc(cc6)F)CC43C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=Cc3c(C[C@]12C)cnn3c1ccc(cc1)F
InChI	1/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3
InChI_3D	1S/C28H31FN2O/c1-4-28(32)14-12-24-22-10-5-19-15-25-18(16-26(19,2)23(22)11-13-27(24,28)3)17-30-31(25)21-8-6-20(29)7-9-21/h1,6-9,15,17,22-24,32H,5,10-14,16H2,2-3H3/t22-,23+,24+,26+,27+,28+/m1/s1
AuxInfo	1/0/N:1,27,28,2,15,5,6,3,4,16,18,17,20,19,12,14,7,8,13,10,9,21,22,23,11,25,26,24,32,29,30,31/E:(6,7)(8,9)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;s7;s3d4;s5d6;d8;s11;d12;s8;s13;s15;;;s17;s18;s16;s18s21;s17s21;s2s19;s13s14s22;s20s23s24;s25;s26;d7;s9s11s29;s24;s10;s1;s3;s4;s5;s6;s7;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s31;/rC:-2.6464,2.6144,0;-2.002,1.8498,0;-6.093,-5.271,0;-7.828,-5.2734,0;-6.0916,-6.2762,0;-7.8266,-6.2786,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9612,-4.7747,0;-6.9584,-6.7851,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-4.3557,-2.5163,0;-5.2249,-1.0027,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.2533,1.8501,0;-6.957,-7.7851,0;-2.9687,2.9967,0;-5.6607,-5.0198,0;-8.261,-5.0234,0;-5.6575,-6.5243,0;-8.26,-6.5279,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;.0832,2.3203,0;
Duplicates	ChEBI177683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177683.sdf