CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189777_p7 (2531898)

Formula C₂₅H₃₂NO₂

MW 378.53

InChIKey JTMSXDMWAKPJEQ-KBOLHEQHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.41

logP 5.7621

PSA 30.74

MR 119.788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.8351

PM7_Total_Energy_ev -4273.88329

PM7_Electronic_Energy_ev -38771.88989

PM7_Dipole_Debye 9.40394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.029

PM7_LUMO_Energy_ev -3.631

PM7_COSMO_Area_square_ang 405.41

PM7_COSMO_Volue_cubic_ang 484.6

PM7_Electron_Affinity_ev 3.631

PM7_Ionization_Energy_ev 11.029

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -7.33

PM7_Electronigativity_ev 7.33

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 7.262625033792917

OPENEYE_Name 1'-(2-cyclohexylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidin-1-ium]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CC[NH+](CC4)CCC5CCCCC5

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1

InChI 1/C25H31NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h4-5,8-11,19H,1-3,6-7,12-18H2/p+1/fC25H32NO2/h26H/q+1

InChI_3D 1S/C25H31NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h4-5,8-11,19H,1-3,6-7,12-18H2/p+1

AuxInfo 1/1/N:13,14,15,1,2,16,17,3,4,5,6,24,18,19,25,20,21,12,22,7,8,9,11,10,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;d11;s10s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;/rC:-6.3733,10.4451,0;-6.3713,9.4451,0;-5.5082,10.9468,0;-5.5043,8.9468,0;-3.7762,10.9502,0;-2.9092,10.4519,0;-4.6412,10.4485,0;-4.6392,9.4485,0;-2.9072,9.4519,0;-3.7722,8.9502,0;-2.0402,8.9536,0;-2.0382,7.9536,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7683,6.9502,0;-2.0362,6.9536,0;-3.7663,5.9502,0;-2.0343,5.9536,0;0,2.0104,0;-2.9033,7.4519,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.8993,5.4519,0;-1.1751,9.4553,0;-3.7703,7.9502,0;-6.8068,10.6942,0;-6.8038,9.1942,0;-5.5092,11.4468,0;-5.5033,8.4468,0;-3.7771,11.4502,0;-2.4766,10.7027,0;-1.546,8.0414,0;-1.8663,7.4841,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2605,6.8624,0;-3.9402,7.4197,0;-1.8662,7.4238,0;-1.5437,6.8677,0;-3.9364,5.48,0;-4.2589,6.0361,0;-1.542,6.0414,0;-1.8623,5.4841,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.22,5.0683,0;

Duplicates CHEMBL5189777_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.sdf

Formula	C₂₅H₃₂NO₂
MW	378.53
InChIKey	JTMSXDMWAKPJEQ-KBOLHEQHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.41
logP	5.7621
PSA	30.74
MR	119.788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.8351
PM7_Total_Energy_ev	-4273.88329
PM7_Electronic_Energy_ev	-38771.88989
PM7_Dipole_Debye	9.40394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.029
PM7_LUMO_Energy_ev	-3.631
PM7_COSMO_Area_square_ang	405.41
PM7_COSMO_Volue_cubic_ang	484.6
PM7_Electron_Affinity_ev	3.631
PM7_Ionization_Energy_ev	11.029
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-7.33
PM7_Electronigativity_ev	7.33
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	7.262625033792917
OPENEYE_Name	1'-(2-cyclohexylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidin-1-ium]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CC[NH+](CC4)CCC5CCCCC5
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1
InChI	1/C25H31NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h4-5,8-11,19H,1-3,6-7,12-18H2/p+1/fC25H32NO2/h26H/q+1
InChI_3D	1S/C25H31NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h4-5,8-11,19H,1-3,6-7,12-18H2/p+1
AuxInfo	1/1/N:13,14,15,1,2,16,17,3,4,5,6,24,18,19,25,20,21,12,22,7,8,9,11,10,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;d11;s10s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;s26;/rC:-6.3733,10.4451,0;-6.3713,9.4451,0;-5.5082,10.9468,0;-5.5043,8.9468,0;-3.7762,10.9502,0;-2.9092,10.4519,0;-4.6412,10.4485,0;-4.6392,9.4485,0;-2.9072,9.4519,0;-3.7722,8.9502,0;-2.0402,8.9536,0;-2.0382,7.9536,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7683,6.9502,0;-2.0362,6.9536,0;-3.7663,5.9502,0;-2.0343,5.9536,0;0,2.0104,0;-2.9033,7.4519,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.8993,5.4519,0;-1.1751,9.4553,0;-3.7703,7.9502,0;-6.8068,10.6942,0;-6.8038,9.1942,0;-5.5092,11.4468,0;-5.5033,8.4468,0;-3.7771,11.4502,0;-2.4766,10.7027,0;-1.546,8.0414,0;-1.8663,7.4841,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.2605,6.8624,0;-3.9402,7.4197,0;-1.8662,7.4238,0;-1.5437,6.8677,0;-3.9364,5.48,0;-4.2589,6.0361,0;-1.542,6.0414,0;-1.8623,5.4841,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-3.22,5.0683,0;
Duplicates	CHEMBL5189777_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p7.sdf