CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190586_p7 (2532822)

Formula C₂₅H₃₀F₂NO

MW 398.52

InChIKey XVBCIPMCIPODBI-APULKHMRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 5.398

PSA 13.67

MR 116.968

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.12258

PM7_Total_Energy_ev -4882.89438

PM7_Electronic_Energy_ev -41021.82622

PM7_Dipole_Debye 6.22925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 413.48

PM7_COSMO_Volue_cubic_ang 491.59

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -7.475

PM7_Electronigativity_ev 7.475

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 7.305913310669456

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1cc2c(c3c1CCCC3)OC4(CC2)CC[NH+](CC4)CCc5ccc(c(c5)F)F

Canonical_SMILES Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2CCCCc2cc1

InChI 1/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2/p+1/fC25H30F2NO/h28H/q+1

InChI_3D 1S/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2/p+1

AuxInfo 1/1/N:16,18,13,15,3,1,2,4,14,24,17,19,20,25,21,22,5,9,6,7,8,11,12,10,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d6;s3d5;d7s8;s4;s5d11;s6;s7;s8;s13;s14;s15s16;;;s19;s20;s17s19s20;s9;s24;s21s22s25;s10s23;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:5.1718,-6.8483,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;4.1872,-6.6732,0;5.475,-5.143,0;3.8465,-5.733,0;.8675,.4975,0;4.4904,-4.9679,0;-.8675,1.5027,0;0,2.0104,0;3.5433,-7.4383,0;6.1189,-4.3778,0;2.862,-5.5579,0;2.5588,-7.2632,0;5.7782,-3.4377,0;2.2181,-6.323,0;5.4376,-2.4975,0;3.8091,-3.0875,0;5.0969,-1.5573,0;3.4685,-2.1473,0;4.7937,-3.2626,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;4.1498,-4.0277,0;-1.735,2.0001,0;0,3.0104,0;5.3421,-7.3184,0;6.3079,-6.1707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.976,-7.6889,0;3.3716,-7.9079,0;6.5523,-4.1285,0;6.4397,-4.7613,0;2.4293,-5.3073,0;3.0337,-5.0883,0;2.558,-7.7632,0;2.0662,-7.3493,0;5.779,-2.9377,0;6.2708,-3.3516,0;1.7847,-6.5724,0;1.8973,-5.9395,0;5.871,-2.2481,0;5.7584,-2.881,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.0977,-1.0573,0;5.5895,-1.4712,0;3.0351,-2.3967,0;3.1476,-1.7638,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2841,-.9126,0;

Duplicates CHEMBL5190586_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.sdf

Formula	C₂₅H₃₀F₂NO
MW	398.52
InChIKey	XVBCIPMCIPODBI-APULKHMRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	5.398
PSA	13.67
MR	116.968
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.12258
PM7_Total_Energy_ev	-4882.89438
PM7_Electronic_Energy_ev	-41021.82622
PM7_Dipole_Debye	6.22925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	413.48
PM7_COSMO_Volue_cubic_ang	491.59
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-7.475
PM7_Electronigativity_ev	7.475
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	7.305913310669456
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1cc2c(c3c1CCCC3)OC4(CC2)CC[NH+](CC4)CCc5ccc(c(c5)F)F
Canonical_SMILES	Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2CCCCc2cc1
InChI	1/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2/p+1/fC25H30F2NO/h28H/q+1
InChI_3D	1S/C25H29F2NO/c26-22-8-5-18(17-23(22)27)10-14-28-15-12-25(13-16-28)11-9-20-7-6-19-3-1-2-4-21(19)24(20)29-25/h5-8,17H,1-4,9-16H2/p+1
AuxInfo	1/1/N:16,18,13,15,3,1,2,4,14,24,17,19,20,25,21,22,5,9,6,7,8,11,12,10,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d6;s3d5;d7s8;s4;s5d11;s6;s7;s8;s13;s14;s15s16;;;s19;s20;s17s19s20;s9;s24;s21s22s25;s10s23;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:5.1718,-6.8483,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;4.1872,-6.6732,0;5.475,-5.143,0;3.8465,-5.733,0;.8675,.4975,0;4.4904,-4.9679,0;-.8675,1.5027,0;0,2.0104,0;3.5433,-7.4383,0;6.1189,-4.3778,0;2.862,-5.5579,0;2.5588,-7.2632,0;5.7782,-3.4377,0;2.2181,-6.323,0;5.4376,-2.4975,0;3.8091,-3.0875,0;5.0969,-1.5573,0;3.4685,-2.1473,0;4.7937,-3.2626,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;4.1498,-4.0277,0;-1.735,2.0001,0;0,3.0104,0;5.3421,-7.3184,0;6.3079,-6.1707,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.976,-7.6889,0;3.3716,-7.9079,0;6.5523,-4.1285,0;6.4397,-4.7613,0;2.4293,-5.3073,0;3.0337,-5.0883,0;2.558,-7.7632,0;2.0662,-7.3493,0;5.779,-2.9377,0;6.2708,-3.3516,0;1.7847,-6.5724,0;1.8973,-5.9395,0;5.871,-2.2481,0;5.7584,-2.881,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.0977,-1.0573,0;5.5895,-1.4712,0;3.0351,-2.3967,0;3.1476,-1.7638,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2841,-.9126,0;
Duplicates	CHEMBL5190586_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190586_p7.sdf