CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198747_p7 (2541675)

Formula C₂₄H₂₄N₃O₃

MW 402.47

InChIKey OJIAMGWMCRSERX-JOVJXNBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.9108

PSA 86.25

MR 125.107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.53289

PM7_Total_Energy_ev -4709.33468

PM7_Electronic_Energy_ev -38352.88777

PM7_Dipole_Debye 33.29338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.371

PM7_LUMO_Energy_ev -4.169

PM7_COSMO_Area_square_ang 429.35

PM7_COSMO_Volue_cubic_ang 483.22

PM7_Electron_Affinity_ev 4.169

PM7_Ionization_Energy_ev 10.371

PM7_Energy_Gap_ev 6.202

PM7_Global_Hardness_ev 3.101

PM7_Global_Softness_ev 0.32247662044501774

PM7_Chemical_Potential_ev -7.27

PM7_Electronigativity_ev 7.27

PM7_Back_Donation_Energy_ev -0.77525

PM7_Electrophilicity_ev 8.521912286359239

OPENEYE_Name 3-hydroxy-~{N}-phenyl-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide

SMILES c1ccc(cc1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES Oc1cc(cc(c1)C(=O)Nc1ccccc1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/p+1/fC24H24N3O3/h25-26H/q+1

InChI_3D 1S/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/p+1

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,21,22,23,24,10,11,12,13,15,14,16,17,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;s15;s16;;;s21;s22;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;s25;/rC:-9.325,-3.3626,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-7.5868,-4.3728,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-9.7573,-3.1113,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5198747_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.sdf

Formula	C₂₄H₂₄N₃O₃
MW	402.47
InChIKey	OJIAMGWMCRSERX-JOVJXNBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.9108
PSA	86.25
MR	125.107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.53289
PM7_Total_Energy_ev	-4709.33468
PM7_Electronic_Energy_ev	-38352.88777
PM7_Dipole_Debye	33.29338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.371
PM7_LUMO_Energy_ev	-4.169
PM7_COSMO_Area_square_ang	429.35
PM7_COSMO_Volue_cubic_ang	483.22
PM7_Electron_Affinity_ev	4.169
PM7_Ionization_Energy_ev	10.371
PM7_Energy_Gap_ev	6.202
PM7_Global_Hardness_ev	3.101
PM7_Global_Softness_ev	0.32247662044501774
PM7_Chemical_Potential_ev	-7.27
PM7_Electronigativity_ev	7.27
PM7_Back_Donation_Energy_ev	-0.77525
PM7_Electrophilicity_ev	8.521912286359239
OPENEYE_Name	3-hydroxy-~{N}-phenyl-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1ccc(cc1)NC(=O)c2cc(cc(c2)O)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)C(=O)Nc1ccccc1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/p+1/fC24H24N3O3/h25-26H/q+1
InChI_3D	1S/C24H23N3O3/c28-22-15-19(14-20(16-22)23(29)26-21-4-2-1-3-5-21)17-6-8-18(9-7-17)24(30)27-12-10-25-11-13-27/h1-9,14-16,25,28H,10-13H2,(H,26,29)/p+1
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,21,22,23,24,10,11,12,13,15,14,16,17,18,20,19,25,27,26,30,29,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;s4d5;d10s11s13;s6d7;s10d12;d8s9;d11s12;s15;s16;;;s21;s22;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s30;s25;/rC:-9.325,-3.3626,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-7.5899,-3.3677,0;-8.4617,-4.8677,0;-4.122,-4.3841,0;-3.2567,-5.8881,0;-4.9917,-5.8856,0;-2.3892,-4.3829,0;-3.2552,-4.8829,0;-.6481,-3.3777,0;-4.9902,-4.8804,0;-7.5868,-4.3728,0;-4.1249,-6.3945,0;.8674,-2.5027,0;-5.8548,-4.3779,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;-6.7223,-4.8754,0;1.7334,-3.0027,0;-5.8519,-3.3779,0;-4.1264,-7.3945,0;-9.7573,-3.1113,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-7.1569,-3.1177,0;-8.4646,-5.3677,0;-4.1213,-3.8841,0;-2.8233,-6.1375,0;-5.4258,-6.1337,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5198747_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198747_p7.sdf