CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194387_s0_p0 (2536998)

Formula C₂₇H₃₃NO₃

MW 419.56

InChIKey JXKMXUANGCYJLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 5.0792

PSA 38.77

MR 127.613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.90079

PM7_Total_Energy_ev -4832.2605

PM7_Electronic_Energy_ev -42415.31258

PM7_Dipole_Debye 3.25203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 464.77

PM7_COSMO_Volue_cubic_ang 538.46

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.559006549009962

OPENEYE_Name (2~{S})-2-[(1-benzyl-4-piperidyl)methyl]-6-(cyclopropylmethoxy)-5-methoxy-indan-1-one

SMILES c1ccc(cc1)CN2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OCC5CC5

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC1CC1)CC1CCN(CC1)Cc1ccccc1

InChI 1/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3

InChI_3D 1S/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/t23-/m0/s1

AuxInfo 1/0/N:24,1,2,3,4,5,15,16,17,18,19,20,26,14,7,6,25,27,23,10,22,9,21,8,12,11,13,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;;;s17;s18;s13s14;s15s16;s17s18;;s10;s21s23;s22;s19s20s25;d13;s12s24;s11s27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;0,4.0104,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.9896,-7.9548,0;6.7776,-7.3392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;5.8491,-6.9628,0;;1.1723,-8.3168,0;0,3.0104,0;1.1236,-1.3417,0;4.1001,-6.9024,0;0,2.0104,0;4.0017,-3.0297,0;.7012,-7.4347,0;3.1007,-6.8678,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.2245,-8.3962,0;5.5141,-8.1097,0;7.0429,-6.9153,0;7.149,-7.6739,0;-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;2.5949,-2.324,0;5.9532,-6.4738,0;-.321,-.3833,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.0828,-7.4021,0;4.1174,-6.4027,0;

Duplicates CHEMBL5194387_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.sdf

Formula	C₂₇H₃₃NO₃
MW	419.56
InChIKey	JXKMXUANGCYJLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	5.0792
PSA	38.77
MR	127.613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.90079
PM7_Total_Energy_ev	-4832.2605
PM7_Electronic_Energy_ev	-42415.31258
PM7_Dipole_Debye	3.25203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	464.77
PM7_COSMO_Volue_cubic_ang	538.46
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.559006549009962
OPENEYE_Name	(2~{S})-2-[(1-benzyl-4-piperidyl)methyl]-6-(cyclopropylmethoxy)-5-methoxy-indan-1-one
SMILES	c1ccc(cc1)CN2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OCC5CC5
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC1CC1)CC1CCN(CC1)Cc1ccccc1
InChI	1/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3
InChI_3D	1S/C27H33NO3/c1-30-25-15-22-14-23(27(29)24(22)16-26(25)31-18-21-7-8-21)13-19-9-11-28(12-10-19)17-20-5-3-2-4-6-20/h2-6,15-16,19,21,23H,7-14,17-18H2,1H3/t23-/m0/s1
AuxInfo	1/0/N:24,1,2,3,4,5,15,16,17,18,19,20,26,14,7,6,25,27,23,10,22,9,21,8,12,11,13,28,29,30,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;;;s17;s18;s13s14;s15s16;s17s18;;s10;s21s23;s22;s19s20s25;d13;s12s24;s11s27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;0,4.0104,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.9896,-7.9548,0;6.7776,-7.3392,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;5.8491,-6.9628,0;;1.1723,-8.3168,0;0,3.0104,0;1.1236,-1.3417,0;4.1001,-6.9024,0;0,2.0104,0;4.0017,-3.0297,0;.7012,-7.4347,0;3.1007,-6.8678,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.2245,-8.3962,0;5.5141,-8.1097,0;7.0429,-6.9153,0;7.149,-7.6739,0;-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;2.5949,-2.324,0;5.9532,-6.4738,0;-.321,-.3833,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;4.0828,-7.4021,0;4.1174,-6.4027,0;
Duplicates	CHEMBL5194387_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194387_s0_p0.sdf