CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199154_p7 (2542101)

Formula C₂₅H₃₄NO

MW 364.55

InChIKey PJYPPQNRKAXTMO-PVYXKHFUNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

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 6.34

logP 6.1219

PSA 13.67

MR 119.367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.35503

PM7_Total_Energy_ev -4005.93156

PM7_Electronic_Energy_ev -36950.72771

PM7_Dipole_Debye 8.73884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.628

PM7_LUMO_Energy_ev -3.424

PM7_COSMO_Area_square_ang 401.66

PM7_COSMO_Volue_cubic_ang 476.34

PM7_Electron_Affinity_ev 3.424

PM7_Ionization_Energy_ev 10.628

PM7_Energy_Gap_ev 7.204

PM7_Global_Hardness_ev 3.602

PM7_Global_Softness_ev 0.277623542476402

PM7_Chemical_Potential_ev -7.026

PM7_Electronigativity_ev 7.026

PM7_Back_Donation_Energy_ev -0.9005

PM7_Electrophilicity_ev 6.852398112159912

OPENEYE_Name 1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]

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

Canonical_SMILES C1CCC(CC1)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2/p+1/fC25H34NO/h26H/q+1

InChI_3D 1S/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2/p+1

AuxInfo 1/1/N:13,14,15,1,2,16,17,3,4,5,6,11,24,12,18,19,25,20,21,22,7,9,8,10,23,26,27/E:(2,3)(6,7)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;s10s23;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;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;-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;-1.8701,9.4238,0;-1.5476,8.8677,0;-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 CHEMBL5199154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.sdf

Formula	C₂₅H₃₄NO
MW	364.55
InChIKey	PJYPPQNRKAXTMO-PVYXKHFUNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
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	6.34
logP	6.1219
PSA	13.67
MR	119.367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.35503
PM7_Total_Energy_ev	-4005.93156
PM7_Electronic_Energy_ev	-36950.72771
PM7_Dipole_Debye	8.73884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.628
PM7_LUMO_Energy_ev	-3.424
PM7_COSMO_Area_square_ang	401.66
PM7_COSMO_Volue_cubic_ang	476.34
PM7_Electron_Affinity_ev	3.424
PM7_Ionization_Energy_ev	10.628
PM7_Energy_Gap_ev	7.204
PM7_Global_Hardness_ev	3.602
PM7_Global_Softness_ev	0.277623542476402
PM7_Chemical_Potential_ev	-7.026
PM7_Electronigativity_ev	7.026
PM7_Back_Donation_Energy_ev	-0.9005
PM7_Electrophilicity_ev	6.852398112159912
OPENEYE_Name	1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidin-1-ium]
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CC[NH+](CC4)CCC5CCCCC5
Canonical_SMILES	C1CCC(CC1)CC[N@@H+]1CC[C@]2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2/p+1/fC25H34NO/h26H/q+1
InChI_3D	1S/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2/p+1
AuxInfo	1/1/N:13,14,15,1,2,16,17,3,4,5,6,11,24,12,18,19,25,20,21,22,7,9,8,10,23,26,27/E:(2,3)(6,7)(15,16)(18,19)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;s10s23;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;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;-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;-1.8701,9.4238,0;-1.5476,8.8677,0;-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	CHEMBL5199154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p7.sdf