CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188901_p0 (103182)

Formula C₂₁H₂₁N₃O

MW 331.42

InChIKey GAAGMSPHTNSDSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.6683

PSA 45.06

MR 100.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.81158

PM7_Total_Energy_ev -3714.85413

PM7_Electronic_Energy_ev -30180.46871

PM7_Dipole_Debye 4.50726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.336

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 358.34

PM7_COSMO_Volue_cubic_ang 420.04

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.336

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.3935

PM7_Electronigativity_ev 4.3935

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.4480459416613822

OPENEYE_Name (1~{S})-1-[5-(1~{H}-indol-3-yl)oxazol-2-yl]-~{N},~{N}-dimethyl-2-phenyl-ethanamine

SMILES c1ccc(cc1)CC(c2ncc(o2)c3c[nH]c4c3cccc4)N(C)C

Canonical_SMILES CN([C@H](c1ncc(o1)c1c[nH]c2c1cccc2)Cc1ccccc1)C

InChI 1/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3

InChI_3D 1S/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,1,3,4,2,5,7,8,6,9,20,11,10,14,12,13,15,21,16,17,23,22,24,25/E:(1,2)(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d11s12;d7s8;d9s12;d10s13;;;;s14;s17s20;s10d17;s11s15;s18s19s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:7.1251,.0768,0;;7.5329,-.8363,0;6.1311,.186,0;0,1.0058,0;.868,-.4978,0;6.9406,-1.6484,0;5.5388,-.6262,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9406,-1.5475,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9542,-2.5743,0;6.4844,-3.3476,0;5.4639,-4.747,0;5.3514,-2.3555,0;4.7622,-3.1635,0;3.0007,-2.8812,0;2.6938,1.3169,0;5.5701,-3.7527,0;3.955,-1.5698,0;7.4197,.4808,0;-.4327,-.2506,0;8.0302,-.8887,0;5.9292,.6434,0;-.4337,1.2545,0;.8677,-.9978,0;7.1446,-2.105,0;5.0418,-.5716,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;6.2818,-2.8904,0;6.9415,-3.145,0;6.687,-3.8047,0;5.961,-4.8002,0;4.9667,-4.6939,0;5.4107,-5.2442,0;5.7554,-2.6501,0;4.9474,-2.0609,0;4.4676,-3.5675,0;2.8483,1.7924,0;

Duplicates ChEBI188901_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.sdf

Formula	C₂₁H₂₁N₃O
MW	331.42
InChIKey	GAAGMSPHTNSDSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.6683
PSA	45.06
MR	100.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.81158
PM7_Total_Energy_ev	-3714.85413
PM7_Electronic_Energy_ev	-30180.46871
PM7_Dipole_Debye	4.50726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.336
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	358.34
PM7_COSMO_Volue_cubic_ang	420.04
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.336
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.3935
PM7_Electronigativity_ev	4.3935
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.4480459416613822
OPENEYE_Name	(1~{S})-1-[5-(1~{H}-indol-3-yl)oxazol-2-yl]-~{N},~{N}-dimethyl-2-phenyl-ethanamine
SMILES	c1ccc(cc1)CC(c2ncc(o2)c3c[nH]c4c3cccc4)N(C)C
Canonical_SMILES	CN([C@H](c1ncc(o1)c1c[nH]c2c1cccc2)Cc1ccccc1)C
InChI	1/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3
InChI_3D	1S/C21H21N3O/c1-24(2)19(12-15-8-4-3-5-9-15)21-23-14-20(25-21)17-13-22-18-11-7-6-10-16(17)18/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,1,3,4,2,5,7,8,6,9,20,11,10,14,12,13,15,21,16,17,23,22,24,25/E:(1,2)(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;d6;d11s12;d7s8;d9s12;d10s13;;;;s14;s17s20;s10d17;s11s15;s18s19s21;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;/rC:7.1251,.0768,0;;7.5329,-.8363,0;6.1311,.186,0;0,1.0058,0;.868,-.4978,0;6.9406,-1.6484,0;5.5388,-.6262,0;.868,1.5138,0;2.4125,-2.0708,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;5.9406,-1.5475,0;1.736,1.0058,0;3.0028,-1.2636,0;3.9542,-2.5743,0;6.4844,-3.3476,0;5.4639,-4.747,0;5.3514,-2.3555,0;4.7622,-3.1635,0;3.0007,-2.8812,0;2.6938,1.3169,0;5.5701,-3.7527,0;3.955,-1.5698,0;7.4197,.4808,0;-.4327,-.2506,0;8.0302,-.8887,0;5.9292,.6434,0;-.4337,1.2545,0;.8677,-.9978,0;7.1446,-2.105,0;5.0418,-.5716,0;.868,2.0138,0;1.9125,-2.0699,0;3.7858,.5023,0;6.2818,-2.8904,0;6.9415,-3.145,0;6.687,-3.8047,0;5.961,-4.8002,0;4.9667,-4.6939,0;5.4107,-5.2442,0;5.7554,-2.6501,0;4.9474,-2.0609,0;4.4676,-3.5675,0;2.8483,1.7924,0;
Duplicates	ChEBI188901_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188901_p0.sdf