CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07570 (7032)

Formula C₂₇H₃₀N₂O₄

MW 446.55

InChIKey ZKEZEXYKYHYIMQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.8509

PSA 71.77

MR 132.499

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.02674

PM7_Total_Energy_ev -5274.89775

PM7_Electronic_Energy_ev -49688.81225

PM7_Dipole_Debye 6.68935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 444.16

PM7_COSMO_Volue_cubic_ang 547.41

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.581354147880974

OPENEYE_Name 3-cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-phenyl-indole-6-carboxylic acid

SMILES c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5

Canonical_SMILES O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O

InChI 1/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)/f/h31H

InChI_3D 1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)

AuxInfo 1/1/N:17,1,18,19,2,3,20,21,5,6,7,4,22,23,24,25,8,27,26,10,11,9,13,16,12,14,15,29,28,31,30,33,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/F:17,1,18,19,2,3,20,21,5,6,7,4,22,23,24,25,8,27,26,10,11,9,13,16,12,14,15,29,28,31,33,30,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s9;s8d9;s10d12;s11;;;s17;s17;s18;s19;;;s22;s23;s12s20s21;s16;s13s14s27;s16s22s23;d15;d16;s24s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s33;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;.868,-.4978,0;4.7936,-.3651,0;4.7934,1.3699,0;;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;3.3118,3.219,0;2.4776,-3.8394,0;1.8613,-3.0519,0;3.4686,-3.7051,0;2.2397,-2.1206,0;3.847,-2.7738,0;1.6651,3.7514,0;2.9544,4.9123,0;.9925,4.4984,0;2.2818,5.6593,0;3.2345,-1.9769,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;-.8705,2.5032,0;4.29,3.4269,0;1.2974,5.4562,0;-1.732,1.0007,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4327,-.2506,0;.868,2.0138,0;2.6307,-4.3154,0;2.0359,-4.0736,0;1.5267,-3.4234,0;1.4375,-2.7865,0;3.9574,-3.8105,0;3.4492,-4.2047,0;1.7506,-2.0167,0;2.2562,-1.6209,0;4.1838,-2.4042,0;4.27,-3.0405,0;1.8533,3.2882,0;1.2413,3.486,0;3.2627,5.3061,0;3.3955,4.6768,0;.6854,4.1038,0;.5501,4.7314,0;2.0963,6.1237,0;2.7064,5.9235,0;3.6769,-1.7439,0;3.4783,2.1135,0;2.5273,2.4225,0;-2.1658,1.2494,0;

Duplicates DB07570

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.sdf

Formula	C₂₇H₃₀N₂O₄
MW	446.55
InChIKey	ZKEZEXYKYHYIMQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.8509
PSA	71.77
MR	132.499
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.02674
PM7_Total_Energy_ev	-5274.89775
PM7_Electronic_Energy_ev	-49688.81225
PM7_Dipole_Debye	6.68935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	444.16
PM7_COSMO_Volue_cubic_ang	547.41
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.581354147880974
OPENEYE_Name	3-cyclohexyl-1-(2-morpholino-2-oxo-ethyl)-2-phenyl-indole-6-carboxylic acid
SMILES	c1ccc(cc1)c2c(c3ccc(cc3n2CC(=O)N4CCOCC4)C(=O)O)C5CCCCC5
Canonical_SMILES	O=C(N1CCOCC1)Cn1c2cc(ccc2c(c1c1ccccc1)C1CCCCC1)C(=O)O
InChI	1/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)/f/h31H
InChI_3D	1S/C27H30N2O4/c30-24(28-13-15-33-16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
AuxInfo	1/1/N:17,1,18,19,2,3,20,21,5,6,7,4,22,23,24,25,8,27,26,10,11,9,13,16,12,14,15,29,28,31,30,33,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/F:17,1,18,19,2,3,20,21,5,6,7,4,22,23,24,25,8,27,26,10,11,9,13,16,12,14,15,29,28,31,33,30,32/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7d8;s9;s8d9;s10d12;s11;;;s17;s17;s18;s19;;;s22;s23;s12s20s21;s16;s13s14s27;s16s22s23;d15;d16;s24s25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s33;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;.868,-.4978,0;4.7936,-.3651,0;4.7934,1.3699,0;;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;3.3118,3.219,0;2.4776,-3.8394,0;1.8613,-3.0519,0;3.4686,-3.7051,0;2.2397,-2.1206,0;3.847,-2.7738,0;1.6651,3.7514,0;2.9544,4.9123,0;.9925,4.4984,0;2.2818,5.6593,0;3.2345,-1.9769,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;-.8705,2.5032,0;4.29,3.4269,0;1.2974,5.4562,0;-1.732,1.0007,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;.8677,-.9978,0;4.5449,-.7989,0;4.5447,1.8036,0;-.4327,-.2506,0;.868,2.0138,0;2.6307,-4.3154,0;2.0359,-4.0736,0;1.5267,-3.4234,0;1.4375,-2.7865,0;3.9574,-3.8105,0;3.4492,-4.2047,0;1.7506,-2.0167,0;2.2562,-1.6209,0;4.1838,-2.4042,0;4.27,-3.0405,0;1.8533,3.2882,0;1.2413,3.486,0;3.2627,5.3061,0;3.3955,4.6768,0;.6854,4.1038,0;.5501,4.7314,0;2.0963,6.1237,0;2.7064,5.9235,0;3.6769,-1.7439,0;3.4783,2.1135,0;2.5273,2.4225,0;-2.1658,1.2494,0;
Duplicates	DB07570
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07570.sdf