CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01441_p7 (1618)

Formula C₁₇H₂₇N₂O

MW 275.41

InChIKey DNBPMBJFRRVTSJ-LKTFIHRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 2.4207

PSA 29.46

MR 87.5594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.85941

PM7_Total_Energy_ev -3113.97395

PM7_Electronic_Energy_ev -24519.59417

PM7_Dipole_Debye 12.07295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -3.385

PM7_COSMO_Area_square_ang 328.05

PM7_COSMO_Volue_cubic_ang 379.71

PM7_Electron_Affinity_ev 3.385

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -7.085

PM7_Electronigativity_ev 7.085

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 6.783408783783784

OPENEYE_Name diisopropyl-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1cc(cc2c1[nH]cc2CC[NH+](C(C)C)C(C)C)OC

Canonical_SMILES COc1ccc2c(c1)c(c[nH]2)CC[NH+](C(C)C)C(C)C

InChI 1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3/p+1/fC17H27N2O/h19H/q+1

InChI_3D 1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3/p+1

AuxInfo 1/1/N:9,10,11,12,13,2,1,14,15,3,4,16,17,6,8,5,7,18,19,20/E:(1,2,3,4)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;s6;s14;s9s10;s11s12;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;1.9503,-4.497,0;3.2103,-5.1391,0;5.7546,-3.2611,0;5.1125,-4.5211,0;-.8639,-1.5013,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.9014,-4.188,0;4.8035,-3.57,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.7958,-4.0214,0;2.1048,-4.9725,0;1.4748,-4.6514,0;2.7348,-5.2935,0;3.6859,-4.9846,0;3.3648,-5.6146,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;5.588,-4.3666,0;4.6369,-4.6756,0;5.267,-4.9967,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.759,-2.1314,0;3.71,-1.8224,0;4.019,-2.7735,0;3.0679,-3.0824,0;2.7469,-3.7125,0;4.649,-3.0945,0;2.8483,1.7924,0;4.0069,-4.3546,0;

Duplicates DB01441_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.sdf

Formula	C₁₇H₂₇N₂O
MW	275.41
InChIKey	DNBPMBJFRRVTSJ-LKTFIHRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	2.4207
PSA	29.46
MR	87.5594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.85941
PM7_Total_Energy_ev	-3113.97395
PM7_Electronic_Energy_ev	-24519.59417
PM7_Dipole_Debye	12.07295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-3.385
PM7_COSMO_Area_square_ang	328.05
PM7_COSMO_Volue_cubic_ang	379.71
PM7_Electron_Affinity_ev	3.385
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-7.085
PM7_Electronigativity_ev	7.085
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	6.783408783783784
OPENEYE_Name	diisopropyl-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1cc(cc2c1[nH]cc2CC[NH+](C(C)C)C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(c[nH]2)CC[NH+](C(C)C)C(C)C
InChI	1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3/p+1/fC17H27N2O/h19H/q+1
InChI_3D	1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3/p+1
AuxInfo	1/1/N:9,10,11,12,13,2,1,14,15,3,4,16,17,6,8,5,7,18,19,20/E:(1,2,3,4)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;s6;s14;s9s10;s11s12;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;1.9503,-4.497,0;3.2103,-5.1391,0;5.7546,-3.2611,0;5.1125,-4.5211,0;-.8639,-1.5013,0;3.2345,-1.9769,0;3.5435,-2.9279,0;2.9014,-4.188,0;4.8035,-3.57,0;2.6938,1.3169,0;3.8524,-3.879,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;1.7958,-4.0214,0;2.1048,-4.9725,0;1.4748,-4.6514,0;2.7348,-5.2935,0;3.6859,-4.9846,0;3.3648,-5.6146,0;5.9091,-3.7366,0;5.6001,-2.7855,0;6.2301,-3.1066,0;5.588,-4.3666,0;4.6369,-4.6756,0;5.267,-4.9967,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.759,-2.1314,0;3.71,-1.8224,0;4.019,-2.7735,0;3.0679,-3.0824,0;2.7469,-3.7125,0;4.649,-3.0945,0;2.8483,1.7924,0;4.0069,-4.3546,0;
Duplicates	DB01441_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p7.sdf