CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00843_s0_p7 (957)

Formula C₂₄H₃₀NO₃

MW 380.51

InChIKey ADEBPBSSDYVVLD-ZBTJHOCQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.5132

PSA 39.97

MR 116.268

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.21962

PM7_Total_Energy_ev -4418.15882

PM7_Electronic_Energy_ev -37340.60388

PM7_Dipole_Debye 15.33301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -3.718

PM7_COSMO_Area_square_ang 416.91

PM7_COSMO_Volue_cubic_ang 482.68

PM7_Electron_Affinity_ev 3.718

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 6.84

PM7_Global_Hardness_ev 3.42

PM7_Global_Softness_ev 0.29239766081871343

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -0.855

PM7_Electrophilicity_ev 7.448983040935673

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)C[C@@H](C2=O)C[C@@H]1CC[N@H+](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/p+1/fC24H30NO3/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.5011,-4.0122,0;4.7828,-2.0204,0;3.7112,-3.3989,0;3.8522,-2.4017,0;-1.7718,4.1135,0;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;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.2801,-4.4714,0;6.2168,-4.2582,0;6.4997,-2.2738,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates DB00843_s0_p7;DB07701_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.sdf

Formula	C₂₄H₃₀NO₃
MW	380.51
InChIKey	ADEBPBSSDYVVLD-ZBTJHOCQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.5132
PSA	39.97
MR	116.268
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.21962
PM7_Total_Energy_ev	-4418.15882
PM7_Electronic_Energy_ev	-37340.60388
PM7_Dipole_Debye	15.33301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-3.718
PM7_COSMO_Area_square_ang	416.91
PM7_COSMO_Volue_cubic_ang	482.68
PM7_Electron_Affinity_ev	3.718
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	6.84
PM7_Global_Hardness_ev	3.42
PM7_Global_Softness_ev	0.29239766081871343
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-0.855
PM7_Electrophilicity_ev	7.448983040935673
OPENEYE_Name	(2~{S})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5,6-dimethoxy-indan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)C[C@@H](C2=O)C[C@@H]1CC[N@H+](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/p+1/fC24H30NO3/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;4.5011,-4.0122,0;4.7828,-2.0204,0;3.7112,-3.3989,0;3.8522,-2.4017,0;-1.7718,4.1135,0;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;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;2.2801,-4.4714,0;6.2168,-4.2582,0;6.4997,-2.2738,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	DB00843_s0_p7;DB07701_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00843_s0_p7.sdf