CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192203_p7 (105855)

Formula C₁₇H₁₈NO

MW 252.34

InChIKey HLUSHBJOSPBFOC-XTRMCWKDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.6427

PSA 36.87

MR 79.1361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.10104

PM7_Total_Energy_ev -2804.87599

PM7_Electronic_Energy_ev -20560.95929

PM7_Dipole_Debye 20.20433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.254

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 278.06

PM7_COSMO_Volue_cubic_ang 316.87

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.254

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -7.541

PM7_Electronigativity_ev 7.541

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 7.657780904928629

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

SMILES c1ccc2c(c1)C(=CCC[NH3+])c3ccccc3OC2

Canonical_SMILES [NH3+]CC/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/p+1/fC17H18NO/h18H/q+1

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/p+1/b15-9+

AuxInfo 1/1/N:3,1,2,4,16,7,5,6,14,8,17,15,11,9,13,10,12,18,19/F:m/rA:37nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;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;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-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;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;-1.3206,-4.2347,0;-.8244,-3.3665,0;-.4524,-4.7309,0;.0438,-3.8627,0;.2298,-4.5449,0;

Duplicates ChEBI192203_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.sdf

Formula	C₁₇H₁₈NO
MW	252.34
InChIKey	HLUSHBJOSPBFOC-XTRMCWKDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.6427
PSA	36.87
MR	79.1361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.10104
PM7_Total_Energy_ev	-2804.87599
PM7_Electronic_Energy_ev	-20560.95929
PM7_Dipole_Debye	20.20433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.254
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	278.06
PM7_COSMO_Volue_cubic_ang	316.87
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.254
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-7.541
PM7_Electronigativity_ev	7.541
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	7.657780904928629
OPENEYE_Name	[(3~{E})-3-(6~{H}-benzo[c][1]benzoxepin-11-ylidene)propyl]ammonium
SMILES	c1ccc2c(c1)C(=CCC[NH3+])c3ccccc3OC2
Canonical_SMILES	[NH3+]CC/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/p+1/fC17H18NO/h18H/q+1
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/p+1/b15-9+
AuxInfo	1/1/N:3,1,2,4,16,7,5,6,14,8,17,15,11,9,13,10,12,18,19/F:m/rA:37nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;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;-1.9407,-3.3044,0;-1.0725,-3.8006,0;-.2043,-4.2968,0;-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;-3.2408,-3.0601,0;-2.4396,1.639,0;-1.8775,1.3688,0;-1.6926,-2.8703,0;-2.1888,-3.7385,0;-1.3206,-4.2347,0;-.8244,-3.3665,0;-.4524,-4.7309,0;.0438,-3.8627,0;.2298,-4.5449,0;
Duplicates	ChEBI192203_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192203_p7.sdf