CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12830_p0 (10599)

Formula C₂₄H₂₇FN₂O

MW 378.49

InChIKey CSMVOZKEWSOFER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.1061

PSA 28.26

MR 110.651

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.45052

PM7_Total_Energy_ev -4444.91349

PM7_Electronic_Energy_ev -38733.54478

PM7_Dipole_Debye 5.01343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 380.71

PM7_COSMO_Volue_cubic_ang 464.23

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 2.3634625293463487

OPENEYE_Name 6-fluoro-~{N},~{N}-dimethyl-1'-phenyl-spiro[4,9-dihydro-3~{H}-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine

SMILES c1ccc(cc1)C2(CCC3(c4c(c5cc(ccc5[nH]4)F)CCO3)CC2)N(C)C

Canonical_SMILES Fc1ccc2c(c1)c1CCO[C@@]3(c1[nH]2)CC[C@@](CC3)(N(C)C)c1ccccc1

InChI 1/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3

InChI_3D 1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-

AuxInfo 1/0/N:23,24,1,2,3,4,5,7,6,15,16,17,18,19,20,8,10,13,11,9,12,14,21,22,28,25,26,27/E:(1,2)(4,5)(6,7)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;d11;s11;;;s16;s17;s15;s10s16s17;s14s18s19;;;s12s14;s21s23s24;s20s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5996,3.2035,0;5.4984,3.6419,0;4.7391,5.1987,0;3.8404,4.7603,0;0,2.0104,0;2.9132,5.1349,0;3.7706,3.7627,0;5.5682,4.6395,0;2.2704,4.3688,0;2.5711,6.0746,0;.9848,2.8368,0;-.342,3.9501,0;1.6276,3.6028,0;.3008,4.7161,0;1.5863,6.2482,0;0,3.0104,0;1.2856,4.5425,0;-2.0654,1.7668,0;-2.3662,3.4726,0;2.8003,3.5208,0;-1.7234,2.7065,0;.9436,5.4822,0;6.467,5.0778,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5648,2.7047,0;5.9129,3.3623,0;4.774,5.6974,0;2.5711,6.5746,0;3.0636,6.1614,0;1.4178,2.5868,0;.8138,2.3669,0;-.775,3.7001,0;-.6634,4.3331,0;2.0606,3.8528,0;1.949,3.2198,0;-.1322,4.9661,0;.4718,5.186,0;1.1533,6.4982,0;1.7574,6.7181,0;-2.5353,1.9378,0;-1.5956,1.5958,0;-2.2364,1.297,0;-2.7492,3.1512,0;-1.9832,3.794,0;-2.6876,3.8556,0;2.613,3.0572,0;

Duplicates DB12830_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.sdf

Formula	C₂₄H₂₇FN₂O
MW	378.49
InChIKey	CSMVOZKEWSOFER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.1061
PSA	28.26
MR	110.651
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.45052
PM7_Total_Energy_ev	-4444.91349
PM7_Electronic_Energy_ev	-38733.54478
PM7_Dipole_Debye	5.01343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	380.71
PM7_COSMO_Volue_cubic_ang	464.23
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	2.3634625293463487
OPENEYE_Name	6-fluoro-~{N},~{N}-dimethyl-1'-phenyl-spiro[4,9-dihydro-3~{H}-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine
SMILES	c1ccc(cc1)C2(CCC3(c4c(c5cc(ccc5[nH]4)F)CCO3)CC2)N(C)C
Canonical_SMILES	Fc1ccc2c(c1)c1CCO[C@@]3(c1[nH]2)CC[C@@](CC3)(N(C)C)c1ccccc1
InChI	1/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
InChI_3D	1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3/t23-,24-
AuxInfo	1/0/N:23,24,1,2,3,4,5,7,6,15,16,17,18,19,20,8,10,13,11,9,12,14,21,22,28,25,26,27/E:(1,2)(4,5)(6,7)(11,12)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;d11;s11;;;s16;s17;s15;s10s16s17;s14s18s19;;;s12s14;s21s23s24;s20s22;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.5996,3.2035,0;5.4984,3.6419,0;4.7391,5.1987,0;3.8404,4.7603,0;0,2.0104,0;2.9132,5.1349,0;3.7706,3.7627,0;5.5682,4.6395,0;2.2704,4.3688,0;2.5711,6.0746,0;.9848,2.8368,0;-.342,3.9501,0;1.6276,3.6028,0;.3008,4.7161,0;1.5863,6.2482,0;0,3.0104,0;1.2856,4.5425,0;-2.0654,1.7668,0;-2.3662,3.4726,0;2.8003,3.5208,0;-1.7234,2.7065,0;.9436,5.4822,0;6.467,5.0778,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.5648,2.7047,0;5.9129,3.3623,0;4.774,5.6974,0;2.5711,6.5746,0;3.0636,6.1614,0;1.4178,2.5868,0;.8138,2.3669,0;-.775,3.7001,0;-.6634,4.3331,0;2.0606,3.8528,0;1.949,3.2198,0;-.1322,4.9661,0;.4718,5.186,0;1.1533,6.4982,0;1.7574,6.7181,0;-2.5353,1.9378,0;-1.5956,1.5958,0;-2.2364,1.297,0;-2.7492,3.1512,0;-1.9832,3.794,0;-2.6876,3.8556,0;2.613,3.0572,0;
Duplicates	DB12830_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p0.sdf