CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193302_p7 (2535791)

Formula C₂₄H₂₆NO

MW 344.48

InChIKey MKJWBMXXTILRPL-NHZMWFGONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.3517

PSA 13.67

MR 112.319

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.48116

PM7_Total_Energy_ev -3773.95714

PM7_Electronic_Energy_ev -33005.18717

PM7_Dipole_Debye 10.16232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.619

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 368.39

PM7_COSMO_Volue_cubic_ang 440.54

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 10.619

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -7.189

PM7_Electronigativity_ev 7.189

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 7.533778571428571

OPENEYE_Name 1'-benzylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]

SMILES c1ccc(cc1)C[NH+]2CCC3(CCc4ccc5ccccc5c4O3)CC2

Canonical_SMILES c1ccc(cc1)C[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2/p+1/fC24H26NO/h25H/q+1

InChI_3D 1S/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2/p+1

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,7,8,9,17,18,19,20,21,22,24,15,12,14,13,16,23,25,26/E:(2,3)(6,7)(14,15)(16,17)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s21s22s24;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:;.5603,10.8173,0;-.0825,10.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,10.6437,0;.2595,9.1116,0;2.8719,9.5303,0;3.2139,8.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,9.704,0;1.2443,8.9379,0;2.5711,7.8246,0;0,2.0104,0;1.5863,7.9982,0;2.9132,6.8849,0;2.2704,6.1188,0;.3008,6.4661,0;1.6276,5.3528,0;-.342,5.7001,0;.9848,4.5868,0;1.2856,6.2925,0;0,3.0104,0;0,4.7604,0;.9436,7.2322,0;0,-.5,0;.3893,11.2871,0;-.5749,10.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,11.0267,0;-.0619,8.7285,0;3.1933,9.9133,0;3.7063,8.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3462,7.1349,0;3.2346,6.5019,0;2.7034,5.8688,0;2.0994,5.649,0;-.1322,6.7161,0;.4718,6.936,0;2.0606,5.6028,0;1.949,4.9698,0;-.775,5.4501,0;-.6634,6.0831,0;1.4178,4.3368,0;.8138,4.1169,0;-.5,3.0104,0;.5,3.0104,0;-.4924,4.6736,0;

Duplicates CHEMBL5193302_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.sdf

Formula	C₂₄H₂₆NO
MW	344.48
InChIKey	MKJWBMXXTILRPL-NHZMWFGONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.3517
PSA	13.67
MR	112.319
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.48116
PM7_Total_Energy_ev	-3773.95714
PM7_Electronic_Energy_ev	-33005.18717
PM7_Dipole_Debye	10.16232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.619
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	368.39
PM7_COSMO_Volue_cubic_ang	440.54
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	10.619
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-7.189
PM7_Electronigativity_ev	7.189
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	7.533778571428571
OPENEYE_Name	1'-benzylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc(cc1)C[NH+]2CCC3(CCc4ccc5ccccc5c4O3)CC2
Canonical_SMILES	c1ccc(cc1)C[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2/p+1/fC24H26NO/h25H/q+1
InChI_3D	1S/C24H25NO/c1-2-6-19(7-3-1)18-25-16-14-24(15-17-25)13-12-21-11-10-20-8-4-5-9-22(20)23(21)26-24/h1-11H,12-18H2/p+1
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,7,8,9,17,18,19,20,21,22,24,15,12,14,13,16,23,25,26/E:(2,3)(6,7)(14,15)(16,17)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s21s22s24;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:;.5603,10.8173,0;-.0825,10.0513,0;-.8675,.4975,0;.8675,.4975,0;1.5451,10.6437,0;.2595,9.1116,0;2.8719,9.5303,0;3.2139,8.5906,0;-.8675,1.5027,0;.8675,1.5027,0;1.8871,9.704,0;1.2443,8.9379,0;2.5711,7.8246,0;0,2.0104,0;1.5863,7.9982,0;2.9132,6.8849,0;2.2704,6.1188,0;.3008,6.4661,0;1.6276,5.3528,0;-.342,5.7001,0;.9848,4.5868,0;1.2856,6.2925,0;0,3.0104,0;0,4.7604,0;.9436,7.2322,0;0,-.5,0;.3893,11.2871,0;-.5749,10.1381,0;-1.3001,.2469,0;1.3001,.2469,0;1.8665,11.0267,0;-.0619,8.7285,0;3.1933,9.9133,0;3.7063,8.5038,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.3462,7.1349,0;3.2346,6.5019,0;2.7034,5.8688,0;2.0994,5.649,0;-.1322,6.7161,0;.4718,6.936,0;2.0606,5.6028,0;1.949,4.9698,0;-.775,5.4501,0;-.6634,6.0831,0;1.4178,4.3368,0;.8138,4.1169,0;-.5,3.0104,0;.5,3.0104,0;-.4924,4.6736,0;
Duplicates	CHEMBL5193302_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193302_p7.sdf