CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192203_p0 (105854)

Formula C₁₇H₁₇NO

MW 251.33

InChIKey HLUSHBJOSPBFOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.0598

PSA 35.25

MR 77.8784

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.91784

PM7_Total_Energy_ev -2798.04336

PM7_Electronic_Energy_ev -20090.87214

PM7_Dipole_Debye 1.79707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 281.35

PM7_COSMO_Volue_cubic_ang 315.59

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 2.42514802593155

OPENEYE_Name (3~{E})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine

SMILES c1ccc2c(c1)C(=CCCN)c3ccccc3OC2

Canonical_SMILES NCC/C=C1/c2ccccc2OCc2c1cccc2

InChI 1/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2

InChI_3D 1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+

AuxInfo 1/0/N:3,1,2,4,16,7,5,6,14,8,17,15,11,9,13,10,12,18,19/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;s14;s16;s17;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-4.7885,-3.3839,0;-4.2847,-4.2477,0;-5.8345,-4.0715,0;-5.3982,-4.8196,0;

Duplicates ChEBI192203_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.sdf

Formula	C₁₇H₁₇NO
MW	251.33
InChIKey	HLUSHBJOSPBFOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.0598
PSA	35.25
MR	77.8784
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.91784
PM7_Total_Energy_ev	-2798.04336
PM7_Electronic_Energy_ev	-20090.87214
PM7_Dipole_Debye	1.79707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	281.35
PM7_COSMO_Volue_cubic_ang	315.59
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	2.42514802593155
OPENEYE_Name	(3~{E})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)propan-1-amine
SMILES	c1ccc2c(c1)C(=CCCN)c3ccccc3OC2
Canonical_SMILES	NCC/C=C1/c2ccccc2OCc2c1cccc2
InChI	1/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2
InChI_3D	1S/C17H17NO/c18-11-5-9-15-14-7-2-1-6-13(14)12-19-17-10-4-3-8-16(15)17/h1-4,6-10H,5,11-12,18H2/b15-9+
AuxInfo	1/0/N:3,1,2,4,16,7,5,6,14,8,17,15,11,9,13,10,12,18,19/rA:36nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9s10;w13;s11;s14;s16;s17;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-.2102,-.9833,0;-5.4299,-1.0265,0;;-5.6612,-.0428,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-.7466,.6767,0;-4.9235,.647,0;-1.9095,-.62,0;-3.73,-.6268,0;-1.6992,.3634,0;-3.9613,.3569,0;-2.8166,-1.0582,0;-2.8089,-2.8082,0;-2.3279,1.1516,0;-3.6727,-3.312,0;-4.5366,-3.8158,0;-5.4004,-4.3196,0;-3.332,1.1502,0;.1605,-1.3188,0;-5.7945,-1.3686,0;.4759,.1535,0;-6.1397,.1021,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-.6427,1.1658,0;-5.0373,1.1339,0;-2.3748,-3.0563,0;-2.4396,1.639,0;-1.8775,1.3688,0;-3.9246,-2.8801,0;-3.4208,-3.7439,0;-4.7885,-3.3839,0;-4.2847,-4.2477,0;-5.8345,-4.0715,0;-5.3982,-4.8196,0;
Duplicates	ChEBI192203_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p0.sdf