CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191408_m1_p7 (2533726)

Formula C₂₃H₃₀N₃O₂

MW 380.51

InChIKey BUGPNBWJWYNHNL-UMQMZDPVNA-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 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.4688

PSA 37.22

MR 124.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.64151

PM7_Total_Energy_ev -4372.97382

PM7_Electronic_Energy_ev -38466.51347

PM7_Dipole_Debye 5.8883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.83

PM7_LUMO_Energy_ev -3.048

PM7_COSMO_Area_square_ang 401.64

PM7_COSMO_Volue_cubic_ang 481.26

PM7_Electron_Affinity_ev 3.048

PM7_Ionization_Energy_ev 10.83

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -6.939

PM7_Electronigativity_ev 6.939

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 6.187319583654587

OPENEYE_Name 1-[3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one

SMILES c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2

InChI 1/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3/p+1/fC23H30N3O2/h24H/q+1

InChI_3D 1S/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,21,4,6,7,5,14,15,23,22,18,19,16,17,8,9,10,12,11,13,26,25,24,27,28/E:(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;;s9;s13s14;;;s16;s17;;;s21;s21;s11s13s22;s10s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;-.9369,9.163,0;.8707,-.4993,0;.8707,1.5185,0;-.2916,8.3991,0;-.5936,10.1077,0;1.0371,9.5151,0;1.7371,0,0;.6937,8.5703,0;1.7414,1.0089,0;.3952,10.2886,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;.9902,6.8653,0;2.3202,7.9791,0;1.6355,6.0947,0;2.9655,7.2085,0;.0936,11.9942,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;1.3357,7.8037,0;2.6263,6.2625,0;4.3535,1.4968,0;.7367,11.2284,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.4292,9.0752,0;.8712,-.9993,0;.8707,2.0185,0;-.4624,7.9292,0;-.9163,10.4896,0;1.5297,9.6007,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.5579,7.1165,0;.6681,6.4829,0;2.7533,8.229,0;2.1488,8.4488,0;1.2018,5.8459,0;1.8042,5.624,0;3.3993,6.9597,0;3.2866,7.5918,0;-.2893,11.6726,0;.4765,12.3157,0;-.228,12.377,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;2.1212,4.5139,0;3.1188,6.1761,0;

Duplicates CHEMBL5191408_m1_p7;CHEMBL5222229_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.sdf

Formula	C₂₃H₃₀N₃O₂
MW	380.51
InChIKey	BUGPNBWJWYNHNL-UMQMZDPVNA-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	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.4688
PSA	37.22
MR	124.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.64151
PM7_Total_Energy_ev	-4372.97382
PM7_Electronic_Energy_ev	-38466.51347
PM7_Dipole_Debye	5.8883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.83
PM7_LUMO_Energy_ev	-3.048
PM7_COSMO_Area_square_ang	401.64
PM7_COSMO_Volue_cubic_ang	481.26
PM7_Electron_Affinity_ev	3.048
PM7_Ionization_Energy_ev	10.83
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-6.939
PM7_Electronigativity_ev	6.939
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	6.187319583654587
OPENEYE_Name	1-[3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILES	c1ccc2c(c1)CCC(=O)N2CCC[NH+]3CCN(CC3)c4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)N1CC[NH+](CC1)CCCN1C(=O)CCc2c1cccc2
InChI	1/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3/p+1/fC23H30N3O2/h24H/q+1
InChI_3D	1S/C23H29N3O2/c1-28-21-8-4-7-20(18-21)25-16-14-24(15-17-25)12-5-13-26-22-9-3-2-6-19(22)10-11-23(26)27/h2-4,6-9,18H,5,10-17H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,21,4,6,7,5,14,15,23,22,18,19,16,17,8,9,10,12,11,13,26,25,24,27,28/E:(14,15)(16,17)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;s6d8;d5s9;d7s8;;s9;s13s14;;;s16;s17;;;s21;s21;s11s13s22;s10s16s17;s18s19s23;d13;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;-.9369,9.163,0;.8707,-.4993,0;.8707,1.5185,0;-.2916,8.3991,0;-.5936,10.1077,0;1.0371,9.5151,0;1.7371,0,0;.6937,8.5703,0;1.7414,1.0089,0;.3952,10.2886,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;.9902,6.8653,0;2.3202,7.9791,0;1.6355,6.0947,0;2.9655,7.2085,0;.0936,11.9942,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;1.3357,7.8037,0;2.6263,6.2625,0;4.3535,1.4968,0;.7367,11.2284,0;-.4326,-.2506,0;-.4338,1.2576,0;-1.4292,9.0752,0;.8712,-.9993,0;.8707,2.0185,0;-.4624,7.9292,0;-.9163,10.4896,0;1.5297,9.6007,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;.5579,7.1165,0;.6681,6.4829,0;2.7533,8.229,0;2.1488,8.4488,0;1.2018,5.8459,0;1.8042,5.624,0;3.3993,6.9597,0;3.2866,7.5918,0;-.2893,11.6726,0;.4765,12.3157,0;-.228,12.377,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;3.1212,4.511,0;2.1212,4.5139,0;3.1188,6.1761,0;
Duplicates	CHEMBL5191408_m1_p7;CHEMBL5222229_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191408_m1_p7.sdf