CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16123_p0 (12849)

Formula C₂₇H₃₃NO₄

MW 435.56

InChIKey QDDQIPUKAXBMBX-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

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 1.13

logP 4.9007

PSA 59

MR 131.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.33813

PM7_Total_Energy_ev -5128.20499

PM7_Electronic_Energy_ev -43570.76373

PM7_Dipole_Debye 2.80596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 487.55

PM7_COSMO_Volue_cubic_ang 552.37

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.062

PM7_Electronigativity_ev 4.062

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 1.948493623051488

OPENEYE_Name 1-[[6-[(2-methoxy-4-propyl-phenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

SMILES c1cc(cc2c1C(=C(CC2)CN3CC(C3)C(=O)O)C)OCc4ccc(cc4OC)CCC

Canonical_SMILES CCCc1ccc(c(c1)OC)COc1ccc2c(c1)CCC(=C2C)CN1C[C@H](C1)C(=O)O

InChI 1/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)

AuxInfo 1/1/N:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,29,30,31,32/E:(15,16)(29,30)/F:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,30,29,31,32/E:(15,16)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5d7;s2d6;s3;s4d5;s6d10;s7;d13;;s8;s14s16;;;s15s18s19;s13;;;s9;s10;s14;s22s24;s18s19s26;d15;s15;s12s23;s11s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:2.6314,5.0483,0;4.963,9.8014,0;5.2198,8.8349,0;3.3403,5.7542,0;4.5715,4.518,0;3.2848,9.3607,0;2.8824,4.0786,0;3.8529,3.8147,0;3.9992,10.0679,0;4.5055,8.1277,0;4.3105,5.4891,0;3.5343,8.387,0;2.1727,3.3741,0;2.4264,2.4018,0;-.0051,-1,0;4.1135,2.8463,0;3.3969,2.1379,0;.0051,.9999,0;.9999,-.0051,0;;1.2081,3.6378,0;3.2415,12.9706,0;1.8591,7.9471,0;3.7466,11.0354,0;4.7623,7.1612,0;1.7157,1.6983,0;3.4941,12.003,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;2.8237,7.6834,0;5.0191,6.1947,0;2.1491,5.1802,0;5.3184,10.1531,0;5.7023,8.7037,0;3.2127,6.2377,0;5.0538,4.3862,0;2.8029,9.4939,0;4.5669,3.0571,0;4.3989,2.4358,0;3.805,1.849,0;3.1836,1.6857,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.0762,3.1555,0;1.3399,4.1201,0;.7258,3.7697,0;2.7578,12.8443,0;3.7253,13.0969,0;3.1153,13.4544,0;1.9909,8.4294,0;1.7272,7.4648,0;1.3768,8.079,0;3.2628,10.9092,0;4.2304,11.1617,0;4.279,7.0328,0;5.2455,7.2896,0;2.0674,1.3429,0;1.364,2.0536,0;3.9779,12.1293,0;3.0103,11.8768,0;.8558,-2.0044,0;

Duplicates DB16123_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.sdf

Formula	C₂₇H₃₃NO₄
MW	435.56
InChIKey	QDDQIPUKAXBMBX-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
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	1.13
logP	4.9007
PSA	59
MR	131.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.33813
PM7_Total_Energy_ev	-5128.20499
PM7_Electronic_Energy_ev	-43570.76373
PM7_Dipole_Debye	2.80596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	487.55
PM7_COSMO_Volue_cubic_ang	552.37
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.062
PM7_Electronigativity_ev	4.062
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	1.948493623051488
OPENEYE_Name	1-[[6-[(2-methoxy-4-propyl-phenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILES	c1cc(cc2c1C(=C(CC2)CN3CC(C3)C(=O)O)C)OCc4ccc(cc4OC)CCC
Canonical_SMILES	CCCc1ccc(c(c1)OC)COc1ccc2c(c1)CCC(=C2C)CN1C[C@H](C1)C(=O)O
InChI	1/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)
AuxInfo	1/1/N:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,29,30,31,32/E:(15,16)(29,30)/F:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,30,29,31,32/E:(15,16)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5d7;s2d6;s3;s4d5;s6d10;s7;d13;;s8;s14s16;;;s15s18s19;s13;;;s9;s10;s14;s22s24;s18s19s26;d15;s15;s12s23;s11s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:2.6314,5.0483,0;4.963,9.8014,0;5.2198,8.8349,0;3.3403,5.7542,0;4.5715,4.518,0;3.2848,9.3607,0;2.8824,4.0786,0;3.8529,3.8147,0;3.9992,10.0679,0;4.5055,8.1277,0;4.3105,5.4891,0;3.5343,8.387,0;2.1727,3.3741,0;2.4264,2.4018,0;-.0051,-1,0;4.1135,2.8463,0;3.3969,2.1379,0;.0051,.9999,0;.9999,-.0051,0;;1.2081,3.6378,0;3.2415,12.9706,0;1.8591,7.9471,0;3.7466,11.0354,0;4.7623,7.1612,0;1.7157,1.6983,0;3.4941,12.003,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;2.8237,7.6834,0;5.0191,6.1947,0;2.1491,5.1802,0;5.3184,10.1531,0;5.7023,8.7037,0;3.2127,6.2377,0;5.0538,4.3862,0;2.8029,9.4939,0;4.5669,3.0571,0;4.3989,2.4358,0;3.805,1.849,0;3.1836,1.6857,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.0762,3.1555,0;1.3399,4.1201,0;.7258,3.7697,0;2.7578,12.8443,0;3.7253,13.0969,0;3.1153,13.4544,0;1.9909,8.4294,0;1.7272,7.4648,0;1.3768,8.079,0;3.2628,10.9092,0;4.2304,11.1617,0;4.279,7.0328,0;5.2455,7.2896,0;2.0674,1.3429,0;1.364,2.0536,0;3.9779,12.1293,0;3.0103,11.8768,0;.8558,-2.0044,0;
Duplicates	DB16123_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p0.sdf