CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181459_s0_t0 (97000)

Formula C₁₆H₂₀N₂O

MW 256.35

InChIKey OBBDJQMNZLQVAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.0692

PSA 33.12

MR 76.0219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.95914

PM7_Total_Energy_ev -2900.14475

PM7_Electronic_Energy_ev -21042.46612

PM7_Dipole_Debye 7.04406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.255

PM7_COSMO_Area_square_ang 302.07

PM7_COSMO_Volue_cubic_ang 337.52

PM7_Electron_Affinity_ev 0.255

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.2965

PM7_Electronigativity_ev 4.2965

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.2837946616355316

OPENEYE_Name (3~{S})-~{N},~{N}-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine oxide

SMILES c1ccc(cc1)C(c2ccccn2)CC[N+](C)(C)[O-]

Canonical_SMILES C[N+](CC[C@H](c1ccccn1)c1ccccc1)(O)C

InChI 1/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3

InChI_3D 1S/C16H21N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15,19H,11,13H2,1-2H3/q+1/t15-/m0/s1

AuxInfo 1/0/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18,19/E:(1,2)(4,5)(8,9)/CRV:18+1,19-1/rA:39cCCCCCCCCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;-.6248,4.1052,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;

Duplicates ChEBI181459_s0_t0;ChEBI181459_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.sdf

Formula	C₁₆H₂₀N₂O
MW	256.35
InChIKey	OBBDJQMNZLQVAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.0692
PSA	33.12
MR	76.0219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.95914
PM7_Total_Energy_ev	-2900.14475
PM7_Electronic_Energy_ev	-21042.46612
PM7_Dipole_Debye	7.04406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.255
PM7_COSMO_Area_square_ang	302.07
PM7_COSMO_Volue_cubic_ang	337.52
PM7_Electron_Affinity_ev	0.255
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.2965
PM7_Electronigativity_ev	4.2965
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.2837946616355316
OPENEYE_Name	(3~{S})-~{N},~{N}-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine oxide
SMILES	c1ccc(cc1)C(c2ccccn2)CC[N+](C)(C)[O-]
Canonical_SMILES	C[N+](CC[C@H](c1ccccn1)c1ccccc1)(O)C
InChI	1/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
InChI_3D	1S/C16H21N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15,19H,11,13H2,1-2H3/q+1/t15-/m0/s1
AuxInfo	1/0/N:12,13,1,2,3,4,5,6,7,8,14,9,15,10,16,11,17,18,19/E:(1,2)(4,5)(8,9)/CRV:18+1,19-1/rA:39cCCCCCCCCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;s14;s10s11s14;d9s11;s12s13s15;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.1102,5.1001,0;-.2548,5.4701,0;1.2376,2.8676,0;.7401,3.7351,0;1.735,2.0001,0;0,2.0104,0;.2427,4.6026,0;-.6248,4.1052,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;.8614,5.5338,0;1.3589,4.6663,0;1.5439,5.3488,0;.179,5.7189,0;-.5035,5.9039,0;-.6885,5.2214,0;.8038,2.6189,0;1.6713,3.1164,0;1.1739,3.9839,0;.3064,3.4864,0;1.9837,1.5664,0;
Duplicates	ChEBI181459_s0_t0;ChEBI181459_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181459_s0_t0.sdf