CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177845_p0 (94092)

Formula C₂₄H₃₁NO₃

MW 381.51

InChIKey UIZPEXQHMIZQPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.7775

PSA 30.93

MR 116.41

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.2379

PM7_Total_Energy_ev -4437.53472

PM7_Electronic_Energy_ev -37349.77445

PM7_Dipole_Debye 2.97248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 423.07

PM7_COSMO_Volue_cubic_ang 479.66

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 8.532

PM7_Global_Hardness_ev 4.266

PM7_Global_Softness_ev 0.23441162681669012

PM7_Chemical_Potential_ev -4.058

PM7_Electronigativity_ev 4.058

PM7_Back_Donation_Energy_ev -1.0665

PM7_Electrophilicity_ev 1.9300707923112987

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

SMILES c1ccc2c(c1)C(CCO2)CCN3CCC(CC3)c4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1CCN(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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.3142,3.7176,0;-2.9624,4.4865,0;-1.3297,3.8965,0;1.6273,-.5954,0;-2.6263,5.4345,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;-.9861,4.8356,0;-1.6341,5.6064,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;.3458,5.9554,0;-.8675,1.5027,0;.8675,1.5027,0;-.3023,6.7261,0;;0,5.0104,0;3.559,-2.8908,0;-.3857,-3.5989,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.2962,6.552,0;2.5748,-3.0679,0;.5991,-3.4247,0;-2.4834,3.2471,0;-3.4543,4.3971,0;-1.0076,3.514,0;1.7981,-.1255,0;-2.9487,5.8166,0;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;.6672,6.3384,0;.7786,5.705,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4731,7.196,0;.1307,6.9763,0;-.321,-.3833,0;.4923,4.9231,0;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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI177845_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.sdf

Formula	C₂₄H₃₁NO₃
MW	381.51
InChIKey	UIZPEXQHMIZQPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.7775
PSA	30.93
MR	116.41
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.2379
PM7_Total_Energy_ev	-4437.53472
PM7_Electronic_Energy_ev	-37349.77445
PM7_Dipole_Debye	2.97248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	423.07
PM7_COSMO_Volue_cubic_ang	479.66
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	8.532
PM7_Global_Hardness_ev	4.266
PM7_Global_Softness_ev	0.23441162681669012
PM7_Chemical_Potential_ev	-4.058
PM7_Electronigativity_ev	4.058
PM7_Back_Donation_Energy_ev	-1.0665
PM7_Electrophilicity_ev	1.9300707923112987
OPENEYE_Name	1-[2-[(4~{S})-chroman-4-yl]ethyl]-4-(3,4-dimethoxyphenyl)piperidine
SMILES	c1ccc2c(c1)C(CCO2)CCN3CCC(CC3)c4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1CCN(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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.3142,3.7176,0;-2.9624,4.4865,0;-1.3297,3.8965,0;1.6273,-.5954,0;-2.6263,5.4345,0;2.2727,-1.3593,0;.2987,-1.7114,0;.642,-.7667,0;-.9861,4.8356,0;-1.6341,5.6064,0;1.9294,-2.304,0;.9406,-2.4849,0;-.8675,.4975,0;.8675,.4975,0;.3458,5.9554,0;-.8675,1.5027,0;.8675,1.5027,0;-.3023,6.7261,0;;0,5.0104,0;3.559,-2.8908,0;-.3857,-3.5989,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-1.2962,6.552,0;2.5748,-3.0679,0;.5991,-3.4247,0;-2.4834,3.2471,0;-3.4543,4.3971,0;-1.0076,3.514,0;1.7981,-.1255,0;-2.9487,5.8166,0;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;.6672,6.3384,0;.7786,5.705,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4731,7.196,0;.1307,6.9763,0;-.321,-.3833,0;.4923,4.9231,0;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;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI177845_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177845_p0.sdf