CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04270 (4582)

Formula C₂₅H₂₅NO₄

MW 403.48

InChIKey WUZIMDSVRIBNNI-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.9057

PSA 60.69

MR 118.577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.54647

PM7_Total_Energy_ev -4774.6149

PM7_Electronic_Energy_ev -39658.87386

PM7_Dipole_Debye 2.96361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 433.08

PM7_COSMO_Volue_cubic_ang 499.83

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.3203230322906157

OPENEYE_Name (2~{S})-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxy-propanoic acid

SMILES c1ccc2c(c1)c3ccccc3n2CCOc4ccc(cc4)CC(C(=O)O)OCC

Canonical_SMILES CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2

InChI 1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

AuxInfo 1/1/N:20,23,1,2,3,4,5,6,9,10,7,8,11,12,22,24,21,15,18,13,14,16,17,25,19,26,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(27,28)/F:20,23,1,2,3,4,5,6,9,10,7,8,11,12,22,24,21,15,18,13,14,16,17,25,19,26,28,27,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;d5;d6s13;s7d8;d9s13;d10s14;s11d12;;;s15;;s20;s22;s19s21;s16s17s22;d19;s19;s18s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;5.0718,4.6308,0;4.2022,6.1321,0;.6786,.7423,0;4.2719,.7349,0;4.2019,4.127,0;3.3324,5.6283,0;1.9631,-.4291,0;2.9631,-.4326,0;5.0675,5.6308,0;1.6566,.5296,0;3.2835,.528,0;3.3278,4.6232,0;7.6635,7.1344,0;5.2946,9.2292,0;5.9328,6.132,0;2.4652,2.122,0;5.7958,8.3638,0;2.4638,3.122,0;6.7981,6.6332,0;2.4666,1.122,0;7.6621,8.1344,0;8.5302,6.6356,0;2.4625,4.122,0;6.297,7.4985,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.5055,4.382,0;4.2022,6.6321,0;.527,1.2188,0;4.4295,1.2094,0;4.2041,3.627,0;2.8997,5.879,0;5.7272,9.4798,0;4.8619,8.9786,0;5.044,9.6618,0;6.1834,5.6993,0;5.6822,6.5646,0;2.9652,2.1227,0;1.9652,2.1213,0;5.3631,8.1132,0;6.2284,8.6144,0;1.9638,3.1213,0;2.9638,3.1227,0;7.0487,6.2005,0;8.9629,6.8862,0;

Duplicates DB04270

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.sdf

Formula	C₂₅H₂₅NO₄
MW	403.48
InChIKey	WUZIMDSVRIBNNI-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.9057
PSA	60.69
MR	118.577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.54647
PM7_Total_Energy_ev	-4774.6149
PM7_Electronic_Energy_ev	-39658.87386
PM7_Dipole_Debye	2.96361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	433.08
PM7_COSMO_Volue_cubic_ang	499.83
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.3203230322906157
OPENEYE_Name	(2~{S})-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxy-propanoic acid
SMILES	c1ccc2c(c1)c3ccccc3n2CCOc4ccc(cc4)CC(C(=O)O)OCC
Canonical_SMILES	CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2
InChI	1/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
AuxInfo	1/1/N:20,23,1,2,3,4,5,6,9,10,7,8,11,12,22,24,21,15,18,13,14,16,17,25,19,26,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)(27,28)/F:20,23,1,2,3,4,5,6,9,10,7,8,11,12,22,24,21,15,18,13,14,16,17,25,19,26,28,27,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(20,21)(22,23)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s4;d7;s8;d5;d6s13;s7d8;d9s13;d10s14;s11d12;;;s15;;s20;s22;s19s21;s16s17s22;d19;s19;s18s24;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:.3065,-.9587,0;4.6229,-.9863,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;5.0718,4.6308,0;4.2022,6.1321,0;.6786,.7423,0;4.2719,.7349,0;4.2019,4.127,0;3.3324,5.6283,0;1.9631,-.4291,0;2.9631,-.4326,0;5.0675,5.6308,0;1.6566,.5296,0;3.2835,.528,0;3.3278,4.6232,0;7.6635,7.1344,0;5.2946,9.2292,0;5.9328,6.132,0;2.4652,2.122,0;5.7958,8.3638,0;2.4638,3.122,0;6.7981,6.6332,0;2.4666,1.122,0;7.6621,8.1344,0;8.5302,6.6356,0;2.4625,4.122,0;6.297,7.4985,0;-.0302,-1.3284,0;4.954,-1.3609,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.5055,4.382,0;4.2022,6.6321,0;.527,1.2188,0;4.4295,1.2094,0;4.2041,3.627,0;2.8997,5.879,0;5.7272,9.4798,0;4.8619,8.9786,0;5.044,9.6618,0;6.1834,5.6993,0;5.6822,6.5646,0;2.9652,2.1227,0;1.9652,2.1213,0;5.3631,8.1132,0;6.2284,8.6144,0;1.9638,3.1213,0;2.9638,3.1227,0;7.0487,6.2005,0;8.9629,6.8862,0;
Duplicates	DB04270
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04270.sdf