CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199260_s0_p7 (2542219)

Formula C₂₅H₃₄NO₂

MW 380.55

InChIKey QAPICCSXBDPXBU-IMHMDNBGNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.6128

PSA 33.9

MR 120.529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.8097

PM7_Total_Energy_ev -4301.22051

PM7_Electronic_Energy_ev -39741.85597

PM7_Dipole_Debye 7.12305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.82

PM7_LUMO_Energy_ev -3.378

PM7_COSMO_Area_square_ang 407.94

PM7_COSMO_Volue_cubic_ang 490.1

PM7_Electron_Affinity_ev 3.378

PM7_Ionization_Energy_ev 10.82

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -7.099

PM7_Electronigativity_ev 7.099

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 6.771808787960226

OPENEYE_Name (4~{S})-1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CC[NH+](CC4)CCC5CCCCC5)CC3O

Canonical_SMILES O[C@H]1C[C@@]2(CC[N@H+](CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1

InChI 1/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/p+1/fC25H34NO2/h26H/q+1

InChI_3D 1S/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/p+1/t23-/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,14,15,3,4,5,6,24,16,17,25,19,20,18,22,7,8,9,21,10,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s11;s11;s12;s13;;;;s16;s17;s9s18;s14s15;s16s17s18;s22;s24;s19s20s25;s10s23;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s28;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;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7683,6.9502,0;-2.0362,6.9536,0;-2.0382,7.9536,0;-3.7663,5.9502,0;-2.0343,5.9536,0;-2.0402,8.9536,0;0,2.0104,0;-2.9033,7.4519,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.8993,5.4519,0;-3.7703,7.9502,0;-1.7,9.894,0;-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;.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;-1.546,8.0414,0;-1.8663,7.4841,0;-3.9364,5.48,0;-4.2589,6.0361,0;-1.542,6.0414,0;-1.8623,5.4841,0;-1.5476,8.8677,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.2078,9.9818,0;-3.22,5.0683,0;

Duplicates CHEMBL5199260_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.sdf

Formula	C₂₅H₃₄NO₂
MW	380.55
InChIKey	QAPICCSXBDPXBU-IMHMDNBGNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.6128
PSA	33.9
MR	120.529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.8097
PM7_Total_Energy_ev	-4301.22051
PM7_Electronic_Energy_ev	-39741.85597
PM7_Dipole_Debye	7.12305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.82
PM7_LUMO_Energy_ev	-3.378
PM7_COSMO_Area_square_ang	407.94
PM7_COSMO_Volue_cubic_ang	490.1
PM7_Electron_Affinity_ev	3.378
PM7_Ionization_Energy_ev	10.82
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-7.099
PM7_Electronigativity_ev	7.099
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	6.771808787960226
OPENEYE_Name	(4~{S})-1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CC[NH+](CC4)CCC5CCCCC5)CC3O
Canonical_SMILES	O[C@H]1C[C@@]2(CC[N@H+](CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1
InChI	1/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/p+1/fC25H34NO2/h26H/q+1
InChI_3D	1S/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/p+1/t23-/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,14,15,3,4,5,6,24,16,17,25,19,20,18,22,7,8,9,21,10,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s11;s11;s12;s13;;;;s16;s17;s9s18;s14s15;s16s17s18;s22;s24;s19s20s25;s10s23;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s28;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;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7683,6.9502,0;-2.0362,6.9536,0;-2.0382,7.9536,0;-3.7663,5.9502,0;-2.0343,5.9536,0;-2.0402,8.9536,0;0,2.0104,0;-2.9033,7.4519,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.8993,5.4519,0;-3.7703,7.9502,0;-1.7,9.894,0;-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;.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;-1.546,8.0414,0;-1.8663,7.4841,0;-3.9364,5.48,0;-4.2589,6.0361,0;-1.542,6.0414,0;-1.8623,5.4841,0;-1.5476,8.8677,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.2078,9.9818,0;-3.22,5.0683,0;
Duplicates	CHEMBL5199260_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p7.sdf