CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12654 (10430)

Formula C₃₂H₃₇NO₆

MW 531.65

InChIKey OIDYMQICWGYEDR-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 6.4027

PSA 79.15

MR 153.734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.26675

PM7_Total_Energy_ev -6386.43775

PM7_Electronic_Energy_ev -63010.54809

PM7_Dipole_Debye 0.67493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.482

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 557.58

PM7_COSMO_Volue_cubic_ang 660.4

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.482

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 2.6684128115015975

OPENEYE_Name 1-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-3-(4-~{tert}-butylphenyl)indole-2-carboxylic acid

SMILES c1ccc2c(c1)c(c(n2Cc3cc(cc(c3)OCCOC)OCCOC)C(=O)O)c4ccc(cc4)C(C)(C)C

Canonical_SMILES COCCOc1cc(cc(c1)OCCOC)Cn1c2ccccc2c(c1C(=O)O)c1ccc(cc1)C(C)(C)C

InChI 1/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)/f/h34H

InChI_3D 1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)

AuxInfo 1/1/N:22,23,24,25,26,1,2,3,8,4,5,6,7,30,31,28,29,9,10,11,27,16,13,15,18,19,12,17,14,20,21,32,33,34,35,38,39,36,37/E:(1,2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(34,35)(36,37)(38,39)/F:22,23,24,25,26,1,2,3,8,4,5,6,7,30,31,28,29,9,10,11,27,16,13,15,18,19,12,17,14,20,21,32,33,35,34,38,39,36,37/E:(1,2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(36,37)(38,39)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d3;s4d5;s12s13;s6d7;d9s10;d8s12;s9d11;d10s11;d14;s20;;;;;;s16;;;s28;s29;s15s22s23s24;s17s20s27;d21;s21;s18s28;s19s29;s25s30;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:;0,1.0058,0;.868,-.4978,0;4.2133,-2.182,0;2.5632,-2.7181,0;4.5238,-3.138,0;2.8737,-3.6741,0;.868,1.5138,0;4.2897,3.4284,0;2.6403,3.967,0;3.9313,5.1261,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.3118,3.219,0;1.736,1.0058,0;4.6028,4.3781,0;2.9466,4.9243,0;3.2858,.5023,0;4.2858,.5024,0;5.3474,-5.2443,0;3.4453,-5.8623,0;4.7053,-6.5044,0;8.2495,1.6029,0;-1.6352,4.8424,0;3.0028,2.268,0;6.2486,3.8381,0;1.3001,5.4619,0;6.9155,3.093,0;.3217,5.2554,0;4.3964,-5.5533,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;5.5816,4.5832,0;2.2786,5.6684,0;7.5825,2.348,0;-.6568,5.0489,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5473,-1.81,0;2.0742,-2.6134,0;5.0132,-3.2406,0;2.5381,-4.0447,0;.868,2.0138,0;4.6237,3.0563,0;2.1514,3.8623,0;4.0879,5.6009,0;5.1929,-4.7688,0;5.5019,-5.7199,0;5.823,-5.0898,0;3.5998,-6.3378,0;3.2908,-5.3867,0;2.9697,-6.0167,0;5.1809,-6.3499,0;4.2298,-6.6588,0;4.8598,-6.9799,0;7.877,1.2694,0;8.622,1.9364,0;8.583,1.2303,0;-1.532,4.3532,0;-1.7385,5.3316,0;-2.1245,4.7392,0;3.4783,2.1135,0;2.5273,2.4225,0;6.6211,4.1716,0;5.876,3.5046,0;1.1969,5.9511,0;1.4034,4.9727,0;6.543,2.7595,0;7.2881,3.4265,0;.4249,4.7662,0;.2184,5.7446,0;5.2857,1.3684,0;

Duplicates DB12654

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.sdf

Formula	C₃₂H₃₇NO₆
MW	531.65
InChIKey	OIDYMQICWGYEDR-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	6.4027
PSA	79.15
MR	153.734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.26675
PM7_Total_Energy_ev	-6386.43775
PM7_Electronic_Energy_ev	-63010.54809
PM7_Dipole_Debye	0.67493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.482
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	557.58
PM7_COSMO_Volue_cubic_ang	660.4
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.482
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	2.6684128115015975
OPENEYE_Name	1-[[3,5-bis(2-methoxyethoxy)phenyl]methyl]-3-(4-~{tert}-butylphenyl)indole-2-carboxylic acid
SMILES	c1ccc2c(c1)c(c(n2Cc3cc(cc(c3)OCCOC)OCCOC)C(=O)O)c4ccc(cc4)C(C)(C)C
Canonical_SMILES	COCCOc1cc(cc(c1)OCCOC)Cn1c2ccccc2c(c1C(=O)O)c1ccc(cc1)C(C)(C)C
InChI	1/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)/f/h34H
InChI_3D	1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
AuxInfo	1/1/N:22,23,24,25,26,1,2,3,8,4,5,6,7,30,31,28,29,9,10,11,27,16,13,15,18,19,12,17,14,20,21,32,33,34,35,38,39,36,37/E:(1,2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(34,35)(36,37)(38,39)/F:22,23,24,25,26,1,2,3,8,4,5,6,7,30,31,28,29,9,10,11,27,16,13,15,18,19,12,17,14,20,21,32,33,35,34,38,39,36,37/E:(1,2,3)(4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(25,26)(36,37)(38,39)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;d3;s4d5;s12s13;s6d7;d9s10;d8s12;s9d11;d10s11;d14;s20;;;;;;s16;;;s28;s29;s15s22s23s24;s17s20s27;d21;s21;s18s28;s19s29;s25s30;s26s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s35;/rC:;0,1.0058,0;.868,-.4978,0;4.2133,-2.182,0;2.5632,-2.7181,0;4.5238,-3.138,0;2.8737,-3.6741,0;.868,1.5138,0;4.2897,3.4284,0;2.6403,3.967,0;3.9313,5.1261,0;1.736,-.0012,0;3.2345,-1.9769,0;2.6938,-.3125,0;3.8557,-3.8889,0;3.3118,3.219,0;1.736,1.0058,0;4.6028,4.3781,0;2.9466,4.9243,0;3.2858,.5023,0;4.2858,.5024,0;5.3474,-5.2443,0;3.4453,-5.8623,0;4.7053,-6.5044,0;8.2495,1.6029,0;-1.6352,4.8424,0;3.0028,2.268,0;6.2486,3.8381,0;1.3001,5.4619,0;6.9155,3.093,0;.3217,5.2554,0;4.3964,-5.5533,0;2.6938,1.3169,0;4.7858,-.3636,0;4.7857,1.3684,0;5.5816,4.5832,0;2.2786,5.6684,0;7.5825,2.348,0;-.6568,5.0489,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;4.5473,-1.81,0;2.0742,-2.6134,0;5.0132,-3.2406,0;2.5381,-4.0447,0;.868,2.0138,0;4.6237,3.0563,0;2.1514,3.8623,0;4.0879,5.6009,0;5.1929,-4.7688,0;5.5019,-5.7199,0;5.823,-5.0898,0;3.5998,-6.3378,0;3.2908,-5.3867,0;2.9697,-6.0167,0;5.1809,-6.3499,0;4.2298,-6.6588,0;4.8598,-6.9799,0;7.877,1.2694,0;8.622,1.9364,0;8.583,1.2303,0;-1.532,4.3532,0;-1.7385,5.3316,0;-2.1245,4.7392,0;3.4783,2.1135,0;2.5273,2.4225,0;6.6211,4.1716,0;5.876,3.5046,0;1.1969,5.9511,0;1.4034,4.9727,0;6.543,2.7595,0;7.2881,3.4265,0;.4249,4.7662,0;.2184,5.7446,0;5.2857,1.3684,0;
Duplicates	DB12654
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12654.sdf