CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188101_p7 (2530043)

Formula C₁₇H₂₄NO

MW 258.38

InChIKey BQOQXOCYHFEEOL-BBACLPDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 46

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 3.09

logP 3.5556

PSA 25.84

MR 82.8564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.75186

PM7_Total_Energy_ev -2888.07882

PM7_Electronic_Energy_ev -23174.79828

PM7_Dipole_Debye 15.88678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.365

PM7_LUMO_Energy_ev -3.584

PM7_COSMO_Area_square_ang 283.14

PM7_COSMO_Volue_cubic_ang 331.7

PM7_Electron_Affinity_ev 3.584

PM7_Ionization_Energy_ev 11.365

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -7.4745

PM7_Electronigativity_ev 7.4745

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 7.180073287495181

OPENEYE_Name spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1cc2c(c3c1CCCC3)OC4(CC2)CC[NH2+]CC4

Canonical_SMILES C1[NH2+]CCC2(C1)CCc1c(O2)c2CCCCc2cc1

InChI 1/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2/p+1/fC17H24NO/h18H/q+1

InChI_3D 1S/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2/p+1

AuxInfo 1/1/N:10,12,7,9,1,2,8,11,13,14,15,16,3,4,5,6,17,18,19/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s11s13s14;s15s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;3,0,0;.5,-4.3301,0;2,-3.4641,0;1,-5.1962,0;2.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.4132,1.3584,0;2.9698,1.037,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.383,.3214,0;3.383,-.3214,0;.117,-4.6515,0;.117,-4.0087,0;1.9132,-2.9717,0;2.4698,-3.2931,0;1.0868,-5.6886,0;.5302,-5.3672,0;2.883,-4.0087,0;2.883,-4.6515,0;2.4698,-5.3672,0;1.9132,-5.6886,0;

Duplicates CHEMBL5188101_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.sdf

Formula	C₁₇H₂₄NO
MW	258.38
InChIKey	BQOQXOCYHFEEOL-BBACLPDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	46
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	3.09
logP	3.5556
PSA	25.84
MR	82.8564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.75186
PM7_Total_Energy_ev	-2888.07882
PM7_Electronic_Energy_ev	-23174.79828
PM7_Dipole_Debye	15.88678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.365
PM7_LUMO_Energy_ev	-3.584
PM7_COSMO_Area_square_ang	283.14
PM7_COSMO_Volue_cubic_ang	331.7
PM7_Electron_Affinity_ev	3.584
PM7_Ionization_Energy_ev	11.365
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-7.4745
PM7_Electronigativity_ev	7.4745
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	7.180073287495181
OPENEYE_Name	spiro[3,4,7,8,9,10-hexahydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1cc2c(c3c1CCCC3)OC4(CC2)CC[NH2+]CC4
Canonical_SMILES	C1[NH2+]CCC2(C1)CCc1c(O2)c2CCCCc2cc1
InChI	1/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2/p+1/fC17H24NO/h18H/q+1
InChI_3D	1S/C17H23NO/c1-2-4-15-13(3-1)5-6-14-7-8-17(19-16(14)15)9-11-18-12-10-17/h5-6,18H,1-4,7-12H2/p+1
AuxInfo	1/1/N:10,12,7,9,1,2,8,11,13,14,15,16,3,4,5,6,17,18,19/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s7;s8;s9s10;;;s13;s14;s11s13s14;s15s16;s6s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;1.5,.866,0;-.5,-2.5981,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;3,0,0;.5,-4.3301,0;2,-3.4641,0;1,-5.1962,0;2.5,-4.3301,0;1,-3.4641,0;2,-5.1962,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;-.883,-2.9195,0;-.883,-2.2767,0;2.9698,-1.037,0;2.4132,-1.3584,0;2.4132,1.3584,0;2.9698,1.037,0;.0868,-3.9565,0;-.4698,-3.6351,0;3.383,.3214,0;3.383,-.3214,0;.117,-4.6515,0;.117,-4.0087,0;1.9132,-2.9717,0;2.4698,-3.2931,0;1.0868,-5.6886,0;.5302,-5.3672,0;2.883,-4.0087,0;2.883,-4.6515,0;2.4698,-5.3672,0;1.9132,-5.6886,0;
Duplicates	CHEMBL5188101_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188101_p7.sdf