CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100103 (106)

Formula C₂₄H₃₀N₂O

MW 362.51

InChIKey BQTZSYWEYWBRNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 5.6428

PSA 36.1

MR 115.378

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.3359

PM7_Total_Energy_ev -4021.29624

PM7_Electronic_Energy_ev -36137.15679

PM7_Dipole_Debye 4.67798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 402.93

PM7_COSMO_Volue_cubic_ang 477.55

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.081

PM7_Electronigativity_ev 4.081

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 2.0870377192982454

OPENEYE_Name 2-[5-methyl-2-(p-tolyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-acetamide

SMILES c1cc(ccc1c2c(c3cc(ccc3[nH]2)C)CC(=O)N(CCC)CCC)C

Canonical_SMILES CCCN(C(=O)Cc1c([nH]c2c1cc(C)cc2)c1ccc(cc1)C)CCC

InChI 1/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3

InChI_3D 1S/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3

AuxInfo 1/0/N:18,19,16,17,21,22,3,4,5,1,2,6,23,24,7,20,10,11,9,8,12,13,15,14,25,26,27/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s8;s6d8;s9d12;;s10;s11;;;s12s15;s18;s19;s21;s22;s13s14;s15s23s24;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;7.2962,.5025,0;-.8653,-.5013,0;3.5695,-5.811,0;-.2918,-2.3339,0;3.0028,-1.2636,0;3.2605,-4.8599,0;.6863,-2.5418,0;2.9515,-3.9088,0;1.6644,-2.7498,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;-.3958,-2.8229,0;-.1879,-1.8448,0;-.7809,-2.2299,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.7361,-4.7054,0;.7903,-2.0528,0;.5823,-3.0309,0;2.476,-4.0633,0;3.4271,-3.7543,0;1.7684,-2.2607,0;1.5605,-3.2389,0;2.8483,1.7924,0;

Duplicates CHEMBL100103

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.sdf

Formula	C₂₄H₃₀N₂O
MW	362.51
InChIKey	BQTZSYWEYWBRNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	5.6428
PSA	36.1
MR	115.378
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.3359
PM7_Total_Energy_ev	-4021.29624
PM7_Electronic_Energy_ev	-36137.15679
PM7_Dipole_Debye	4.67798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	402.93
PM7_COSMO_Volue_cubic_ang	477.55
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.081
PM7_Electronigativity_ev	4.081
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	2.0870377192982454
OPENEYE_Name	2-[5-methyl-2-(p-tolyl)-1~{H}-indol-3-yl]-~{N},~{N}-dipropyl-acetamide
SMILES	c1cc(ccc1c2c(c3cc(ccc3[nH]2)C)CC(=O)N(CCC)CCC)C
Canonical_SMILES	CCCN(C(=O)Cc1c([nH]c2c1cc(C)cc2)c1ccc(cc1)C)CCC
InChI	1/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3
InChI_3D	1S/C24H30N2O/c1-5-13-26(14-6-2)23(27)16-21-20-15-18(4)9-12-22(20)25-24(21)19-10-7-17(3)8-11-19/h7-12,15,25H,5-6,13-14,16H2,1-4H3
AuxInfo	1/0/N:18,19,16,17,21,22,3,4,5,1,2,6,23,24,7,20,10,11,9,8,12,13,15,14,25,26,27/E:(1,2)(5,6)(7,8)(10,11)(13,14)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d7;s8;s6d8;s9d12;;s10;s11;;;s12s15;s18;s19;s21;s22;s13s14;s15s23s24;d15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:4.7832,1.3699,0;4.7834,-.3651,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;6.2962,.5025,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;7.2962,.5025,0;-.8653,-.5013,0;3.5695,-5.811,0;-.2918,-2.3339,0;3.0028,-1.2636,0;3.2605,-4.8599,0;.6863,-2.5418,0;2.9515,-3.9088,0;1.6644,-2.7498,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;4.5326,1.8025,0;4.5327,-.7978,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;7.2962,1.0025,0;7.2962,.0025,0;7.7962,.5026,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.045,-5.6565,0;3.094,-5.9655,0;3.724,-6.2865,0;-.3958,-2.8229,0;-.1879,-1.8448,0;-.7809,-2.2299,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.785,-5.0144,0;3.7361,-4.7054,0;.7903,-2.0528,0;.5823,-3.0309,0;2.476,-4.0633,0;3.4271,-3.7543,0;1.7684,-2.2607,0;1.5605,-3.2389,0;2.8483,1.7924,0;
Duplicates	CHEMBL100103
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100103.sdf