CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14934_p7 (12124)

Formula C₂₈H₂₉FNO₄

MW 462.54

InChIKey KJAAPZIFCQQQKX-SVPLDSKVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 5.5944

PSA 63.36

MR 135.768

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.33585

PM7_Total_Energy_ev -5654.80711

PM7_Electronic_Energy_ev -49253.88591

PM7_Dipole_Debye 27.58469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -4.216

PM7_COSMO_Area_square_ang 472.5

PM7_COSMO_Volue_cubic_ang 559.26

PM7_Electron_Affinity_ev 4.216

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 5.803

PM7_Global_Hardness_ev 2.9015

PM7_Global_Softness_ev 0.34464931931759435

PM7_Chemical_Potential_ev -7.1175

PM7_Electronigativity_ev 7.1175

PM7_Back_Donation_Energy_ev -0.725375

PM7_Electrophilicity_ev 8.729761545752197

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

SMILES c1cc(cc(c1)O)C2=C(c3cc(ccc3OC2c4ccc(cc4)OCC[NH+]5CC(C5)CF)O)C

Canonical_SMILES FC[C@@H]1C[N@@H+](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/p+1/fC28H29FNO4/h30H/q+1

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/p+1/t28-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.2424,10.2688,0;3.5837,9.3288,0;3.6367,5.2366,0;2.7768,6.7436,0;6.1732,4.6599,0;3.8913,11.0364,0;2.7636,4.7385,0;1.9037,6.2454,0;7.1644,4.4888,0;5.2163,9.9164,0;7.47,6.1977,0;4.5674,9.1487,0;6.4863,6.3776,0;3.6389,6.2366,0;5.8361,5.6088,0;1.8927,5.2403,0;4.8816,10.8641,0;7.8127,5.2576,0;5.1576,7.5012,0;6.1474,7.3201,0;.0051,.9999,0;.9999,-.0051,0;4.5074,6.7322,0;;6.7941,8.0828,0;-.0089,-1.75,0;1.0139,2.7448,0;1.019,3.7448,0;1.005,.9948,0;4.847,5.782,0;5.5272,11.6278,0;8.7973,5.083,0;1.0241,4.7448,0;-.014,-2.75,0;2.7502,10.3567,0;3.2609,8.9469,0;4.0688,4.985,0;2.7801,7.2436,0;5.8511,4.2775,0;3.7206,11.5064,0;2.7625,4.2385,0;1.4728,6.4989,0;7.3356,4.019,0;5.7082,9.8263,0;7.7925,6.5798,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;4.1877,7.1166,0;-.5,.0026,0;6.4128,8.4061,0;7.1755,7.7594,0;7.1175,8.4641,0;-.5089,-1.7474,0;.4911,-1.7525,0;1.5139,2.7422,0;.5139,2.7473,0;.519,3.7473,0;1.519,3.7422,0;5.3579,12.0983,0;9.1191,5.4657,0;1.505,.9922,0;

Duplicates DB14934_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.sdf

Formula	C₂₈H₂₉FNO₄
MW	462.54
InChIKey	KJAAPZIFCQQQKX-SVPLDSKVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	5.5944
PSA	63.36
MR	135.768
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.33585
PM7_Total_Energy_ev	-5654.80711
PM7_Electronic_Energy_ev	-49253.88591
PM7_Dipole_Debye	27.58469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-4.216
PM7_COSMO_Area_square_ang	472.5
PM7_COSMO_Volue_cubic_ang	559.26
PM7_Electron_Affinity_ev	4.216
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	5.803
PM7_Global_Hardness_ev	2.9015
PM7_Global_Softness_ev	0.34464931931759435
PM7_Chemical_Potential_ev	-7.1175
PM7_Electronigativity_ev	7.1175
PM7_Back_Donation_Energy_ev	-0.725375
PM7_Electrophilicity_ev	8.729761545752197
OPENEYE_Name	(2~{S})-2-[4-[2-[3-(fluoromethyl)azetidin-1-ium-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2~{H}-chromen-6-ol
SMILES	c1cc(cc(c1)O)C2=C(c3cc(ccc3OC2c4ccc(cc4)OCC[NH+]5CC(C5)CF)O)C
Canonical_SMILES	FC[C@@H]1C[N@@H+](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/p+1/fC28H29FNO4/h30H/q+1
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/p+1/t28-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:3.2424,10.2688,0;3.5837,9.3288,0;3.6367,5.2366,0;2.7768,6.7436,0;6.1732,4.6599,0;3.8913,11.0364,0;2.7636,4.7385,0;1.9037,6.2454,0;7.1644,4.4888,0;5.2163,9.9164,0;7.47,6.1977,0;4.5674,9.1487,0;6.4863,6.3776,0;3.6389,6.2366,0;5.8361,5.6088,0;1.8927,5.2403,0;4.8816,10.8641,0;7.8127,5.2576,0;5.1576,7.5012,0;6.1474,7.3201,0;.0051,.9999,0;.9999,-.0051,0;4.5074,6.7322,0;;6.7941,8.0828,0;-.0089,-1.75,0;1.0139,2.7448,0;1.019,3.7448,0;1.005,.9948,0;4.847,5.782,0;5.5272,11.6278,0;8.7973,5.083,0;1.0241,4.7448,0;-.014,-2.75,0;2.7502,10.3567,0;3.2609,8.9469,0;4.0688,4.985,0;2.7801,7.2436,0;5.8511,4.2775,0;3.7206,11.5064,0;2.7625,4.2385,0;1.4728,6.4989,0;7.3356,4.019,0;5.7082,9.8263,0;7.7925,6.5798,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;4.1877,7.1166,0;-.5,.0026,0;6.4128,8.4061,0;7.1755,7.7594,0;7.1175,8.4641,0;-.5089,-1.7474,0;.4911,-1.7525,0;1.5139,2.7422,0;.5139,2.7473,0;.519,3.7473,0;1.519,3.7422,0;5.3579,12.0983,0;9.1191,5.4657,0;1.505,.9922,0;
Duplicates	DB14934_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14934_p7.sdf