CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12830_p7 (10600)

Formula C₂₄H₂₈FN₂O

MW 379.5

InChIKey CSMVOZKEWSOFER-QZZHZKSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 3.689

PSA 29.46

MR 111.908

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.62386

PM7_Total_Energy_ev -4452.19863

PM7_Electronic_Energy_ev -39157.5769

PM7_Dipole_Debye 16.93035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 382.57

PM7_COSMO_Volue_cubic_ang 467.85

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -7.227

PM7_Electronigativity_ev 7.227

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 7.598127582193774

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

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

Canonical_SMILES Fc1ccc2c(c1)c1CCO[C@@]3(c1[nH]2)CC[C@@](CC3)([NH+](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/p+1/fC24H28FN2O/h27H/q+1

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/p+1/t23-,24-

AuxInfo 1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5996,3.9535,0;-5.4984,4.3919,0;-4.7391,5.9486,0;-3.8404,5.5103,0;0,2.0104,0;-2.9132,5.8849,0;-3.7706,4.5127,0;-5.5682,5.3895,0;-2.2704,5.1188,0;-2.5712,6.8246,0;-.9848,3.5868,0;.342,4.7001,0;-1.6276,4.3528,0;-.3008,5.4661,0;-1.5863,6.9982,0;0,3.7604,0;-1.2856,5.2925,0;1.8971,4.4413,0;2.7082,3.2829,0;-2.8003,4.2708,0;1.7234,3.4565,0;-.9436,6.2322,0;-6.467,5.8278,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5648,3.4547,0;-5.9129,4.1123,0;-4.774,6.4474,0;-2.5712,7.3246,0;-3.0636,6.9114,0;-1.4178,3.3368,0;-.8138,3.1169,0;.775,4.4501,0;.6634,5.0831,0;-2.0606,4.6028,0;-1.949,3.9698,0;.1322,5.7161,0;-.4718,5.936,0;-1.1533,7.2482,0;-1.7574,7.4681,0;2.3895,4.3545,0;1.4047,4.5281,0;1.9839,4.9337,0;2.6214,2.7905,0;2.795,3.7753,0;3.2006,3.196,0;-2.613,3.8072,0;1.6366,2.9641,0;

Duplicates DB12830_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.sdf

Formula	C₂₄H₂₈FN₂O
MW	379.5
InChIKey	CSMVOZKEWSOFER-QZZHZKSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	3.689
PSA	29.46
MR	111.908
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.62386
PM7_Total_Energy_ev	-4452.19863
PM7_Electronic_Energy_ev	-39157.5769
PM7_Dipole_Debye	16.93035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	382.57
PM7_COSMO_Volue_cubic_ang	467.85
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-7.227
PM7_Electronigativity_ev	7.227
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	7.598127582193774
OPENEYE_Name	(6-fluoro-1'-phenyl-spiro[4,9-dihydro-3~{H}-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-yl)-dimethyl-ammonium
SMILES	c1ccc(cc1)C2(CCC3(c4c(c5cc(ccc5[nH]4)F)CCO3)CC2)[NH+](C)C
Canonical_SMILES	Fc1ccc2c(c1)c1CCO[C@@]3(c1[nH]2)CC[C@@](CC3)([NH+](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/p+1/fC24H28FN2O/h27H/q+1
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/p+1/t23-,24-
AuxInfo	1/1/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)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.5996,3.9535,0;-5.4984,4.3919,0;-4.7391,5.9486,0;-3.8404,5.5103,0;0,2.0104,0;-2.9132,5.8849,0;-3.7706,4.5127,0;-5.5682,5.3895,0;-2.2704,5.1188,0;-2.5712,6.8246,0;-.9848,3.5868,0;.342,4.7001,0;-1.6276,4.3528,0;-.3008,5.4661,0;-1.5863,6.9982,0;0,3.7604,0;-1.2856,5.2925,0;1.8971,4.4413,0;2.7082,3.2829,0;-2.8003,4.2708,0;1.7234,3.4565,0;-.9436,6.2322,0;-6.467,5.8278,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5648,3.4547,0;-5.9129,4.1123,0;-4.774,6.4474,0;-2.5712,7.3246,0;-3.0636,6.9114,0;-1.4178,3.3368,0;-.8138,3.1169,0;.775,4.4501,0;.6634,5.0831,0;-2.0606,4.6028,0;-1.949,3.9698,0;.1322,5.7161,0;-.4718,5.936,0;-1.1533,7.2482,0;-1.7574,7.4681,0;2.3895,4.3545,0;1.4047,4.5281,0;1.9839,4.9337,0;2.6214,2.7905,0;2.795,3.7753,0;3.2006,3.196,0;-2.613,3.8072,0;1.6366,2.9641,0;
Duplicates	DB12830_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12830_p7.sdf