CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191025_p7 (104890)

Formula C₁₈H₂₇N₂O₂

MW 303.42

InChIKey ZPAOVGZYDSXCPK-QVDVYYLGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.3374

PSA 46.53

MR 92.5664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.12215

PM7_Total_Energy_ev -3532.80142

PM7_Electronic_Energy_ev -29863.15272

PM7_Dipole_Debye 9.30973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.3

PM7_LUMO_Energy_ev -3.147

PM7_COSMO_Area_square_ang 318.08

PM7_COSMO_Volue_cubic_ang 405.15

PM7_Electron_Affinity_ev 3.147

PM7_Ionization_Energy_ev 11.3

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 6.399969612412609

OPENEYE_Name 2-(4-acetoxy-1~{H}-indol-3-yl)ethyl-diisopropyl-ammonium

SMILES c1cc2c(c(c[nH]2)CC[NH+](C(C)C)C(C)C)c(c1)OC(=O)C

Canonical_SMILES CC(=O)Oc1cccc2c1c(c[nH]2)CC[NH+](C(C)C)C(C)C

InChI 1/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3/p+1/fC18H27N2O2/h20H/q+1

InChI_3D 1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3/p+1

AuxInfo 1/1/N:11,12,13,14,10,1,2,3,15,16,4,17,18,9,6,7,8,5,19,20,21,22/E:(1,2,3,4)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;;;;s6;s15;s11s12;s13s14;s4s7;s16s17s18;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;.0007,-2.9973,0;1.7186,-3.7837,0;2.9786,-4.4258,0;5.5229,-2.5478,0;4.8808,-3.8078,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8646,-1.4969,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;1.5641,-3.3081,0;1.8731,-4.2592,0;1.243,-3.9381,0;2.5031,-4.5802,0;3.1331,-4.9013,0;3.4541,-4.2713,0;5.3684,-2.0722,0;5.6773,-3.0233,0;5.9984,-2.3933,0;4.4052,-3.9623,0;5.3563,-3.6533,0;5.0352,-4.2834,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.5152,-2.9991,0;4.4173,-2.3812,0;2.8483,1.7924,0;3.7752,-3.6413,0;

Duplicates ChEBI191025_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.sdf

Formula	C₁₈H₂₇N₂O₂
MW	303.42
InChIKey	ZPAOVGZYDSXCPK-QVDVYYLGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.3374
PSA	46.53
MR	92.5664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.12215
PM7_Total_Energy_ev	-3532.80142
PM7_Electronic_Energy_ev	-29863.15272
PM7_Dipole_Debye	9.30973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.3
PM7_LUMO_Energy_ev	-3.147
PM7_COSMO_Area_square_ang	318.08
PM7_COSMO_Volue_cubic_ang	405.15
PM7_Electron_Affinity_ev	3.147
PM7_Ionization_Energy_ev	11.3
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	6.399969612412609
OPENEYE_Name	2-(4-acetoxy-1~{H}-indol-3-yl)ethyl-diisopropyl-ammonium
SMILES	c1cc2c(c(c[nH]2)CC[NH+](C(C)C)C(C)C)c(c1)OC(=O)C
Canonical_SMILES	CC(=O)Oc1cccc2c1c(c[nH]2)CC[NH+](C(C)C)C(C)C
InChI	1/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3/p+1/fC18H27N2O2/h20H/q+1
InChI_3D	1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6-8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3/p+1
AuxInfo	1/1/N:11,12,13,14,10,1,2,3,15,16,4,17,18,9,6,7,8,5,19,20,21,22/E:(1,2,3,4)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;s9;;;;;s6;s15;s11s12;s13s14;s4s7;s16s17s18;d9;s8s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;.0012,-1.9973,0;.0007,-2.9973,0;1.7186,-3.7837,0;2.9786,-4.4258,0;5.5229,-2.5478,0;4.8808,-3.8078,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6696,-3.4747,0;4.5718,-2.8567,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.8646,-1.4969,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;-.4993,-2.9971,0;.5007,-2.9976,0;.0004,-3.4973,0;1.5641,-3.3081,0;1.8731,-4.2592,0;1.243,-3.9381,0;2.5031,-4.5802,0;3.1331,-4.9013,0;3.4541,-4.2713,0;5.3684,-2.0722,0;5.6773,-3.0233,0;5.9984,-2.3933,0;4.4052,-3.9623,0;5.3563,-3.6533,0;5.0352,-4.2834,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.5152,-2.9991,0;4.4173,-2.3812,0;2.8483,1.7924,0;3.7752,-3.6413,0;
Duplicates	ChEBI191025_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191025_p7.sdf