CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00843_s0_p0 (956)

Formula C₂₄H₂₉NO₃

MW 379.5

InChIKey ADEBPBSSDYVVLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

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 0

XLogP3 0

XLogP 4.38

logP 4.299

PSA 38.77

MR 115.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.06056

PM7_Total_Energy_ev -4410.49504

PM7_Electronic_Energy_ev -36681.13388

PM7_Dipole_Debye 2.5111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 417.37

PM7_COSMO_Volue_cubic_ang 478.86

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.597902249134948

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

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

Canonical_SMILES COc1cc2c(cc1OC)C[C@@H](C2=O)CC1CCN(CC1)Cc1ccccc1

InChI 1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3

InChI_3D 1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:22,21,1,2,3,4,5,15,16,17,18,24,14,7,6,23,20,10,9,19,8,12,11,13,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;;s15;s16;s13s14;s15s16;;;s10;s19s20;s17s18s23;d13;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;4.5011,-4.0122,0;4.7828,-2.0204,0;3.7112,-3.3989,0;3.8522,-2.4017,0;0,4.0104,0;5.4302,-3.6408,0;5.5711,-2.6449,0;2.7192,-3.573,0;2.9474,-1.9597,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;6.0754,-5.2482,0;6.6426,-1.2841,0;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;2.2801,-4.4714,0;6.2168,-4.2582,0;6.4997,-2.2738,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.4313,-4.5073,0;4.8528,-1.5253,0;3.2127,-1.5359,0;2.5537,-1.6515,0;-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;1.8324,-2.9625,0;-.321,-.3833,0;5.5804,-5.1774,0;6.5704,-5.3189,0;6.0047,-5.7431,0;6.1478,-1.2126,0;7.1375,-1.3555,0;6.7141,-.7892,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates DB00843_s0_p0;DB07701_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.sdf

Formula	C₂₄H₂₉NO₃
MW	379.5
InChIKey	ADEBPBSSDYVVLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
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	0
XLogP3	0
XLogP	4.38
logP	4.299
PSA	38.77
MR	115.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.06056
PM7_Total_Energy_ev	-4410.49504
PM7_Electronic_Energy_ev	-36681.13388
PM7_Dipole_Debye	2.5111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	417.37
PM7_COSMO_Volue_cubic_ang	478.86
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.597902249134948
OPENEYE_Name	(2~{S})-2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one
SMILES	c1ccc(cc1)CN2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@@H](C2=O)CC1CCN(CC1)Cc1ccccc1
InChI	1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
InChI_3D	1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:22,21,1,2,3,4,5,15,16,17,18,24,14,7,6,23,20,10,9,19,8,12,11,13,25,26,28,27/E:(4,5)(6,7)(8,9)(10,11)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;;s15;s16;s13s14;s15s16;;;s10;s19s20;s17s18s23;d13;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;4.5011,-4.0122,0;4.7828,-2.0204,0;3.7112,-3.3989,0;3.8522,-2.4017,0;0,4.0104,0;5.4302,-3.6408,0;5.5711,-2.6449,0;2.7192,-3.573,0;2.9474,-1.9597,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;6.0754,-5.2482,0;6.6426,-1.2841,0;0,3.0104,0;1.1236,-1.3417,0;0,2.0104,0;2.2801,-4.4714,0;6.2168,-4.2582,0;6.4997,-2.2738,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;4.4313,-4.5073,0;4.8528,-1.5253,0;3.2127,-1.5359,0;2.5537,-1.6515,0;-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;1.8324,-2.9625,0;-.321,-.3833,0;5.5804,-5.1774,0;6.5704,-5.3189,0;6.0047,-5.7431,0;6.1478,-1.2126,0;7.1375,-1.3555,0;6.7141,-.7892,0;.5,3.0104,0;-.5,3.0104,0;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	DB00843_s0_p0;DB07701_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p0.sdf