CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188340_p7 (2530314)

Formula C₂₅H₂₆F₂NO

MW 394.49

InChIKey RTWAXVOYALLQER-ADVSKCHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

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 5.64

logP 5.6724

PSA 13.67

MR 117.042

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.77099

PM7_Total_Energy_ev -4828.0049

PM7_Electronic_Energy_ev -39420.28105

PM7_Dipole_Debye 9.77993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev -3.684

PM7_COSMO_Area_square_ang 404.13

PM7_COSMO_Volue_cubic_ang 478.14

PM7_Electron_Affinity_ev 3.684

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -7.195

PM7_Electronigativity_ev 7.195

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 7.3722621760182285

OPENEYE_Name 1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1ccc2c(c1)ccc3c2OC4(CC3)CC[NH+](CC4)CCc5ccc(c(c5)F)F

Canonical_SMILES Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C25H25F2NO/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/h1-8,17H,9-16H2/p+1/fC25H26F2NO/h28H/q+1

InChI_3D 1S/C25H25F2NO/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/h1-8,17H,9-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.0726,-4.9031,0;8.7319,-3.9629,0;8.4287,-5.6682,0;7.7473,-3.7878,0;6.8002,-6.2582,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;7.4441,-5.4931,0;7.1035,-4.5529,0;5.475,-5.143,0;.8675,.4975,0;6.1189,-4.3778,0;-.8675,1.5027,0;0,2.0104,0;4.4904,-4.9679,0;4.1498,-4.0277,0;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;5.7782,-3.4377,0;-1.735,2.0001,0;0,3.0104,0;9.5648,-4.9906,0;9.0539,-3.5803,0;8.599,-6.1383,0;7.577,-3.3177,0;6.9705,-6.7283,0;5.4937,-6.4657,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4897,-5.4679,0;3.9979,-5.054,0;3.7164,-4.2771,0;3.8289,-3.6442,0;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 CHEMBL5188340_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.sdf

Formula	C₂₅H₂₆F₂NO
MW	394.49
InChIKey	RTWAXVOYALLQER-ADVSKCHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
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	5.64
logP	5.6724
PSA	13.67
MR	117.042
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.77099
PM7_Total_Energy_ev	-4828.0049
PM7_Electronic_Energy_ev	-39420.28105
PM7_Dipole_Debye	9.77993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	-3.684
PM7_COSMO_Area_square_ang	404.13
PM7_COSMO_Volue_cubic_ang	478.14
PM7_Electron_Affinity_ev	3.684
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-7.195
PM7_Electronigativity_ev	7.195
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	7.3722621760182285
OPENEYE_Name	1'-[2-(3,4-difluorophenyl)ethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CC[NH+](CC4)CCc5ccc(c(c5)F)F
Canonical_SMILES	Fc1ccc(cc1F)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C25H25F2NO/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/h1-8,17H,9-16H2/p+1/fC25H26F2NO/h28H/q+1
InChI_3D	1S/C25H25F2NO/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/h1-8,17H,9-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,17,24,18,19,20,25,21,22,9,13,10,12,11,15,16,14,23,28,29,26,27/E:(12,13)(15,16)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCN+OFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.0726,-4.9031,0;8.7319,-3.9629,0;8.4287,-5.6682,0;7.7473,-3.7878,0;6.8002,-6.2582,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;7.4441,-5.4931,0;7.1035,-4.5529,0;5.475,-5.143,0;.8675,.4975,0;6.1189,-4.3778,0;-.8675,1.5027,0;0,2.0104,0;4.4904,-4.9679,0;4.1498,-4.0277,0;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;5.7782,-3.4377,0;-1.735,2.0001,0;0,3.0104,0;9.5648,-4.9906,0;9.0539,-3.5803,0;8.599,-6.1383,0;7.577,-3.3177,0;6.9705,-6.7283,0;5.4937,-6.4657,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4897,-5.4679,0;3.9979,-5.054,0;3.7164,-4.2771,0;3.8289,-3.6442,0;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	CHEMBL5188340_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188340_p7.sdf