CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14934_p0 (12123)

Formula C₂₈H₂₈FNO₄

MW 461.53

InChIKey KJAAPZIFCQQQKX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.3802

PSA 62.16

MR 134.805

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.14483

PM7_Total_Energy_ev -5648.0118

PM7_Electronic_Energy_ev -48716.9162

PM7_Dipole_Debye 4.4328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 470.78

PM7_COSMO_Volue_cubic_ang 556.6

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.543635386458202

OPENEYE_Name (2~{S})-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-6-ol

SMILES c1cc(cc(c1)O)C2=C(c3cc(ccc3OC2c4ccc(cc4)OCCN5CC(C5)CF)O)C

Canonical_SMILES FC[C@@H]1CN(C1)CCOc1ccc(cc1)[C@@H]1Oc2ccc(cc2C(=C1c1cccc(c1)O)C)O

InChI 1/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3

InChI_3D 1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1

AuxInfo 1/0/N:25,1,2,6,3,4,9,7,8,5,27,28,10,11,26,21,22,20,24,14,12,17,18,16,13,15,19,23,34,29,31,32,33,30/E:(5,6)(8,9)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s2d10;s11;s3d4;s5d13;s7d8;d6s10;s9d11;s12;s13d19;;;s14s19;s21s22;s20;s24;;s27;s21s22s27;s15s23;s17;s18;s16s28;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:8.6117,5.4428,0;8.1884,4.5368,0;5.3322,1.6057,0;5.7898,3.2793,0;6.7181,-.5957,0;9.6134,5.5268,0;4.3626,1.8708,0;4.8202,3.5444,0;7.2979,-1.4175,0;9.7583,3.7978,0;8.7225,-.4252,0;8.7567,3.7139,0;8.1541,.3976,0;6.0409,2.3113,0;7.1507,.3136,0;4.1017,2.8415,0;10.1918,4.7047,0;8.3,-1.3323,0;8.009,2.1316,0;8.5808,1.3036,0;.0051,.9999,0;.9999,-.0051,0;7.0055,2.0476,0;;9.5775,1.3856,0;-.0089,-1.75,0;1.7157,1.6983,0;2.4264,2.4018,0;1.005,.9948,0;6.5738,1.1355,0;11.1883,4.7882,0;8.8728,-2.152,0;3.1371,3.1053,0;-.014,-2.75,0;8.3258,5.853,0;7.6902,4.495,0;5.4599,1.1223,0;6.1457,3.6305,0;6.2199,-.6383,0;9.825,5.9798,0;4.0083,1.5181,0;4.6947,4.0284,0;7.0869,-1.8708,0;10.0424,3.3864,0;9.2207,-.3831,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;7.0513,2.5455,0;-.5,.0026,0;9.5365,1.8839,0;9.6185,.8873,0;10.0758,1.4266,0;-.5089,-1.7474,0;.4911,-1.7525,0;2.0674,1.3429,0;1.364,2.0536,0;2.0747,2.7571,0;2.7782,2.0464,0;11.4013,5.2406,0;9.3709,-2.1089,0;

Duplicates DB14934_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.sdf

Formula	C₂₈H₂₈FNO₄
MW	461.53
InChIKey	KJAAPZIFCQQQKX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.3802
PSA	62.16
MR	134.805
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.14483
PM7_Total_Energy_ev	-5648.0118
PM7_Electronic_Energy_ev	-48716.9162
PM7_Dipole_Debye	4.4328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	470.78
PM7_COSMO_Volue_cubic_ang	556.6
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.543635386458202
OPENEYE_Name	(2~{S})-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-6-ol
SMILES	c1cc(cc(c1)O)C2=C(c3cc(ccc3OC2c4ccc(cc4)OCCN5CC(C5)CF)O)C
Canonical_SMILES	FC[C@@H]1CN(C1)CCOc1ccc(cc1)[C@@H]1Oc2ccc(cc2C(=C1c1cccc(c1)O)C)O
InChI	1/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3
InChI_3D	1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
AuxInfo	1/0/N:25,1,2,6,3,4,9,7,8,5,27,28,10,11,26,21,22,20,24,14,12,17,18,16,13,15,19,23,34,29,31,32,33,30/E:(5,6)(8,9)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s4;d5;;;s2d10;s11;s3d4;s5d13;s7d8;d6s10;s9d11;s12;s13d19;;;s14s19;s21s22;s20;s24;;s27;s21s22s27;s15s23;s17;s18;s16s28;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:8.6117,5.4428,0;8.1884,4.5368,0;5.3322,1.6057,0;5.7898,3.2793,0;6.7181,-.5957,0;9.6134,5.5268,0;4.3626,1.8708,0;4.8202,3.5444,0;7.2979,-1.4175,0;9.7583,3.7978,0;8.7225,-.4252,0;8.7567,3.7139,0;8.1541,.3976,0;6.0409,2.3113,0;7.1507,.3136,0;4.1017,2.8415,0;10.1918,4.7047,0;8.3,-1.3323,0;8.009,2.1316,0;8.5808,1.3036,0;.0051,.9999,0;.9999,-.0051,0;7.0055,2.0476,0;;9.5775,1.3856,0;-.0089,-1.75,0;1.7157,1.6983,0;2.4264,2.4018,0;1.005,.9948,0;6.5738,1.1355,0;11.1883,4.7882,0;8.8728,-2.152,0;3.1371,3.1053,0;-.014,-2.75,0;8.3258,5.853,0;7.6902,4.495,0;5.4599,1.1223,0;6.1457,3.6305,0;6.2199,-.6383,0;9.825,5.9798,0;4.0083,1.5181,0;4.6947,4.0284,0;7.0869,-1.8708,0;10.0424,3.3864,0;9.2207,-.3831,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;7.0513,2.5455,0;-.5,.0026,0;9.5365,1.8839,0;9.6185,.8873,0;10.0758,1.4266,0;-.5089,-1.7474,0;.4911,-1.7525,0;2.0674,1.3429,0;1.364,2.0536,0;2.0747,2.7571,0;2.7782,2.0464,0;11.4013,5.2406,0;9.3709,-2.1089,0;
Duplicates	DB14934_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p0.sdf