CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105317_p0 (5515)

Formula C₂₃H₂₉N₃O₂

MW 379.5

InChIKey DSNCXRXGMZSRBV-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 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.7314

PSA 36.02

MR 122.772

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.28227

PM7_Total_Energy_ev -4364.71612

PM7_Electronic_Energy_ev -37049.62064

PM7_Dipole_Debye 3.31253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev 0.168

PM7_COSMO_Area_square_ang 414.51

PM7_COSMO_Volue_cubic_ang 480.77

PM7_Electron_Affinity_ev -0.168

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.0222263374485596

OPENEYE_Name 2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone

SMILES c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2

InChI 1/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3

InChI_3D 1S/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/t18-/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,6,4,5,7,8,15,16,17,18,14,22,23,19,10,9,12,11,13,25,26,24,27,28/E:(7,8)(9,10)(11,12)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s19;;s10;s13;s11s13s19;s15s16s22;s17s18s23;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-1.9964,6.5236,0;-.7071,7.6845,0;.868,1.5138,0;-2.669,7.2706,0;-1.3797,8.4316,0;1.736,-.0012,0;-1.0189,6.7344,0;1.736,1.0058,0;-2.3641,8.2284,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;4.0289,1.1715,0;-4.0114,8.7636,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;3.981,2.4759,0;-3.0332,8.9715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.1502,6.0478,0;-.2179,7.7878,0;.868,2.0138,0;-3.1578,7.1652,0;-1.2238,8.9066,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.9074,8.2745,0;-4.1153,9.2526,0;-4.5005,8.6596,0;.0219,6.3258,0;-.7213,5.6567,0;1.9621,2.6765,0;2.7052,3.3457,0;

Duplicates CHEMBL105317_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.sdf

Formula	C₂₃H₂₉N₃O₂
MW	379.5
InChIKey	DSNCXRXGMZSRBV-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	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.7314
PSA	36.02
MR	122.772
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.28227
PM7_Total_Energy_ev	-4364.71612
PM7_Electronic_Energy_ev	-37049.62064
PM7_Dipole_Debye	3.31253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	0.168
PM7_COSMO_Area_square_ang	414.51
PM7_COSMO_Volue_cubic_ang	480.77
PM7_Electron_Affinity_ev	-0.168
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.0222263374485596
OPENEYE_Name	2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(2~{R})-2-methylindolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CC(N2C(=O)CN3CCN(CC3)Cc4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2
InChI	1/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3
InChI_3D	1S/C23H29N3O2/c1-18-15-20-5-3-4-6-22(20)26(18)23(27)17-25-13-11-24(12-14-25)16-19-7-9-21(28-2)10-8-19/h3-10,18H,11-17H2,1-2H3/t18-/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,6,4,5,7,8,15,16,17,18,14,22,23,19,10,9,12,11,13,25,26,24,27,28/E:(7,8)(9,10)(11,12)(13,14)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;;;s15;s16;s14;s19;;s10;s13;s11s13s19;s15s16s22;s17s18s23;d13;s12s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;-1.9964,6.5236,0;-.7071,7.6845,0;.868,1.5138,0;-2.669,7.2706,0;-1.3797,8.4316,0;1.736,-.0012,0;-1.0189,6.7344,0;1.736,1.0058,0;-2.3641,8.2284,0;3.0028,2.268,0;2.6938,-.3125,0;.0078,4.2979,0;1.297,5.4587,0;.6803,3.551,0;1.9695,4.7118,0;3.2858,.5023,0;4.0289,1.1715,0;-4.0114,8.7636,0;-.3497,5.9912,0;2.3337,3.0111,0;2.6938,1.3169,0;.3194,5.2481,0;1.6645,3.7542,0;3.981,2.4759,0;-3.0332,8.9715,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-2.1502,6.0478,0;-.2179,7.7878,0;.868,2.0138,0;-3.1578,7.1652,0;-1.2238,8.9066,0;3.1268,-.5625,0;2.4904,-.7693,0;-.4333,4.5334,0;-.3004,3.9042,0;1.7208,5.7241,0;1.1088,5.922,0;.2558,3.2868,0;.8659,3.0867,0;2.4119,4.4788,0;2.2766,5.1064,0;3.6574,.1677,0;4.3635,.7999,0;3.6943,1.543,0;4.4004,1.5061,0;-3.9074,8.2745,0;-4.1153,9.2526,0;-4.5005,8.6596,0;.0219,6.3258,0;-.7213,5.6567,0;1.9621,2.6765,0;2.7052,3.3457,0;
Duplicates	CHEMBL105317_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105317_p0.sdf