CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190317_p7 (2532518)

Formula C₁₇H₁₈NO

MW 252.34

InChIKey GXYMFANSUVEIGT-XTRMCWKDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.9106

PSA 25.84

MR 83.2484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.51028

PM7_Total_Energy_ev -2805.50104

PM7_Electronic_Energy_ev -20965.56818

PM7_Dipole_Debye 15.37677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.892

PM7_LUMO_Energy_ev -3.602

PM7_COSMO_Area_square_ang 272.46

PM7_COSMO_Volue_cubic_ang 313.62

PM7_Electron_Affinity_ev 3.602

PM7_Ionization_Energy_ev 10.892

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -7.247

PM7_Electronigativity_ev 7.247

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 7.204253635116598

OPENEYE_Name spiro[benzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1ccc2c(c1)ccc3c2OC4(C=C3)CC[NH2+]CC4

Canonical_SMILES C1[NH2+]CCC2(C1)C=Cc1c(O2)c2ccccc2cc1

InChI 1/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2/p+1/fC17H18NO/h18H/q+1

InChI_3D 1S/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,18,19/E:(9,10)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;;;s13;s14;s12s13s14;s15s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.5,-3.4641,0;2.75,-4.7631,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;.5868,-6.5546,0;.0301,-6.2332,0;

Duplicates CHEMBL5190317_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.sdf

Formula	C₁₇H₁₈NO
MW	252.34
InChIKey	GXYMFANSUVEIGT-XTRMCWKDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.9106
PSA	25.84
MR	83.2484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.51028
PM7_Total_Energy_ev	-2805.50104
PM7_Electronic_Energy_ev	-20965.56818
PM7_Dipole_Debye	15.37677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.892
PM7_LUMO_Energy_ev	-3.602
PM7_COSMO_Area_square_ang	272.46
PM7_COSMO_Volue_cubic_ang	313.62
PM7_Electron_Affinity_ev	3.602
PM7_Ionization_Energy_ev	10.892
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-7.247
PM7_Electronigativity_ev	7.247
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	7.204253635116598
OPENEYE_Name	spiro[benzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)ccc3c2OC4(C=C3)CC[NH2+]CC4
Canonical_SMILES	C1[NH2+]CCC2(C1)C=Cc1c(O2)c2ccccc2cc1
InChI	1/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2/p+1/fC17H18NO/h18H/q+1
InChI_3D	1S/C17H17NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h1-8,18H,9-12H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,11,12,13,14,15,16,7,9,8,10,17,18,19/E:(9,10)(11,12)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;d11;;;s13;s14;s12s13s14;s15s16;s10s17;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;3.5,-3.4641,0;2.75,-4.7631,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;.5868,-6.5546,0;.0301,-6.2332,0;
Duplicates	CHEMBL5190317_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190317_p7.sdf