CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177845_p7 (94093)

Formula C₂₄H₃₂NO₃

MW 382.52

InChIKey UIZPEXQHMIZQPQ-CGXYBWACNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.9917

PSA 32.13

MR 117.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.97155

PM7_Total_Energy_ev -4444.98613

PM7_Electronic_Energy_ev -37889.88564

PM7_Dipole_Debye 6.20294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.703

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 426.19

PM7_COSMO_Volue_cubic_ang 486.82

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 10.703

PM7_Energy_Gap_ev 7.092

PM7_Global_Hardness_ev 3.546

PM7_Global_Softness_ev 0.2820078962210942

PM7_Chemical_Potential_ev -7.157

PM7_Electronigativity_ev 7.157

PM7_Back_Donation_Energy_ev -0.8865

PM7_Electrophilicity_ev 7.222595741680767

OPENEYE_Name 1-[2-[(4~{S})-chroman-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidin-1-ium

SMILES c1ccc2c(c1)C(CCO2)CC[NH+]3CCC(CC3)c4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1CC[N@H+](CC1)CC[C@H]1CCOc2c1cccc2

InChI 1/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/p+1/fC24H32NO3/h25H/q+1

InChI_3D 1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,5,4,6,13,14,23,15,16,17,24,18,7,19,20,8,9,10,11,12,25,27,28,26/E:(9,10)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;s13;s14;s15;s8s13s14;s9s15;;;s20;s23;s16s17s24;s10s18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-.1867,5.3806,0;-.187,6.3863,0;.6815,4.8831,0;1.6273,-.5954,0;.6808,6.8947,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.5493,5.38,0;1.5504,6.3869,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;3.2894,5.3782,0;-.8675,1.5027,0;.8675,1.5027,0;3.2904,6.3852,0;;2.4161,4.8783,0;3.559,-2.8908,0;-.3857,-3.5989,0;1.7718,4.1135,0;1.1275,3.3488,0;0,2.0104,0;2.418,6.8924,0;2.5748,-3.0679,0;.5991,-3.4247,0;-.6192,5.1298,0;-.6209,6.6349,0;.6814,4.3831,0;1.7981,-.1255,0;.6804,7.3947,0;2.7649,-1.2715,0;-.1939,-1.797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.782,5.4641,0;3.4591,4.9079,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.4625,6.8547,0;3.7826,6.2976,0;-.321,-.3833,0;2.7364,4.4944,0;3.4705,-2.3987,0;3.6475,-3.3829,0;4.0511,-2.8023,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;.7451,3.6709,0;-.3221,2.3928,0;

Duplicates ChEBI177845_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.sdf

Formula	C₂₄H₃₂NO₃
MW	382.52
InChIKey	UIZPEXQHMIZQPQ-CGXYBWACNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.9917
PSA	32.13
MR	117.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.97155
PM7_Total_Energy_ev	-4444.98613
PM7_Electronic_Energy_ev	-37889.88564
PM7_Dipole_Debye	6.20294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.703
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	426.19
PM7_COSMO_Volue_cubic_ang	486.82
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	10.703
PM7_Energy_Gap_ev	7.092
PM7_Global_Hardness_ev	3.546
PM7_Global_Softness_ev	0.2820078962210942
PM7_Chemical_Potential_ev	-7.157
PM7_Electronigativity_ev	7.157
PM7_Back_Donation_Energy_ev	-0.8865
PM7_Electrophilicity_ev	7.222595741680767
OPENEYE_Name	1-[2-[(4~{S})-chroman-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidin-1-ium
SMILES	c1ccc2c(c1)C(CCO2)CC[NH+]3CCC(CC3)c4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1CC[N@H+](CC1)CC[C@H]1CCOc2c1cccc2
InChI	1/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/p+1/fC24H32NO3/h25H/q+1
InChI_3D	1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,5,4,6,13,14,23,15,16,17,24,18,7,19,20,8,9,10,11,12,25,27,28,26/E:(9,10)(13,14)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;;;;s13;s14;s15;s8s13s14;s9s15;;;s20;s23;s16s17s24;s10s18;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-.1867,5.3806,0;-.187,6.3863,0;.6815,4.8831,0;1.6273,-.5954,0;.6808,6.8947,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;1.5493,5.38,0;1.5504,6.3869,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;3.2894,5.3782,0;-.8675,1.5027,0;.8675,1.5027,0;3.2904,6.3852,0;;2.4161,4.8783,0;3.559,-2.8908,0;-.3857,-3.5989,0;1.7718,4.1135,0;1.1275,3.3488,0;0,2.0104,0;2.418,6.8924,0;2.5748,-3.0679,0;.5991,-3.4247,0;-.6192,5.1298,0;-.6209,6.6349,0;.6814,4.3831,0;1.7981,-.1255,0;.6804,7.3947,0;2.7649,-1.2715,0;-.1939,-1.797,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;3.782,5.4641,0;3.4591,4.9079,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.4625,6.8547,0;3.7826,6.2976,0;-.321,-.3833,0;2.7364,4.4944,0;3.4705,-2.3987,0;3.6475,-3.3829,0;4.0511,-2.8023,0;-.4727,-3.1065,0;-.878,-3.6859,0;-.2986,-4.0912,0;2.1542,3.7914,0;1.3894,4.4357,0;1.5099,3.0266,0;.7451,3.6709,0;-.3221,2.3928,0;
Duplicates	ChEBI177845_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p7.sdf