CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198160_p7 (2541070)

Formula C₂₇H₃₀N₃O₃

MW 444.55

InChIKey RRILEEBPPWKENH-UXPOLSHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

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 3.48

logP 5.0342

PSA 86.25

MR 139.687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.43732

PM7_Total_Energy_ev -5159.36124

PM7_Electronic_Energy_ev -44567.63608

PM7_Dipole_Debye 35.58614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.106

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 482.64

PM7_COSMO_Volue_cubic_ang 548.62

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 10.106

PM7_Energy_Gap_ev 5.95

PM7_Global_Hardness_ev 2.975

PM7_Global_Softness_ev 0.33613445378151263

PM7_Chemical_Potential_ev -7.131

PM7_Electronigativity_ev 7.131

PM7_Back_Donation_Energy_ev -0.74375

PM7_Electrophilicity_ev 8.546413613445377

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

SMILES c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CC[NH2+]CC4

Canonical_SMILES Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)C(=O)Nc1ccc(cc1)C(C)C

InChI 1/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/p+1/fC27H30N3O3/h28-29H/q+1

InChI_3D 1S/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/p+1

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,27,16,12,14,13,15,17,18,20,19,28,30,29,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;;s16s25s26;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s33;s28;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-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;-9.325,-3.3626,0;-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;-11.3405,-3.3478,0;-10.3355,-1.6186,0;-10.838,-2.4832,0;.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;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-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;-10.9082,-3.599,0;-11.7728,-3.0965,0;-11.5917,-3.7801,0;-10.7677,-1.3674,0;-9.9032,-1.8699,0;-10.0842,-1.1863,0;-11.2703,-2.2319,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;

Duplicates CHEMBL5198160_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.sdf

Formula	C₂₇H₃₀N₃O₃
MW	444.55
InChIKey	RRILEEBPPWKENH-UXPOLSHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
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	3.48
logP	5.0342
PSA	86.25
MR	139.687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.43732
PM7_Total_Energy_ev	-5159.36124
PM7_Electronic_Energy_ev	-44567.63608
PM7_Dipole_Debye	35.58614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.106
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	482.64
PM7_COSMO_Volue_cubic_ang	548.62
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	10.106
PM7_Energy_Gap_ev	5.95
PM7_Global_Hardness_ev	2.975
PM7_Global_Softness_ev	0.33613445378151263
PM7_Chemical_Potential_ev	-7.131
PM7_Electronigativity_ev	7.131
PM7_Back_Donation_Energy_ev	-0.74375
PM7_Electrophilicity_ev	8.546413613445377
OPENEYE_Name	3-hydroxy-~{N}-(4-isopropylphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]benzamide
SMILES	c1cc(ccc1c2cc(cc(c2)O)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Oc1cc(cc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)C(=O)Nc1ccc(cc1)C(C)C
InChI	1/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/p+1/fC27H30N3O3/h28-29H/q+1
InChI_3D	1S/C27H29N3O3/c1-18(2)19-7-9-24(10-8-19)29-26(32)23-15-22(16-25(31)17-23)20-3-5-21(6-4-20)27(33)30-13-11-28-12-14-30/h3-10,15-18,28,31H,11-14H2,1-2H3,(H,29,32)/p+1
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,7,8,21,22,23,24,9,10,11,27,16,12,14,13,15,17,18,20,19,28,30,29,33,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;d10s11;s14;s15;;;s21;s22;;;s16s25s26;s21s22;s19s23s24;s17s20;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s30;s33;s28;/rC:-2.3921,-3.3829,0;-1.5246,-4.8854,0;-1.5216,-2.8803,0;-.6541,-4.3828,0;-8.4589,-2.8626,0;-9.3308,-4.3626,0;-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;-9.325,-3.3626,0;-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;-11.3405,-3.3478,0;-10.3355,-1.6186,0;-10.838,-2.4832,0;.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;-2.8255,-3.1335,0;-1.5253,-5.3854,0;-1.5231,-2.3803,0;-.2218,-4.6341,0;-8.4582,-2.3626,0;-9.7649,-4.6107,0;-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;-10.9082,-3.599,0;-11.7728,-3.0965,0;-11.5917,-3.7801,0;-10.7677,-1.3674,0;-9.9032,-1.8699,0;-10.0842,-1.1863,0;-11.2703,-2.2319,0;.5453,.8899,0;-6.7237,-5.3754,0;-3.6937,-7.6452,0;1.1895,.8899,0;
Duplicates	CHEMBL5198160_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198160_p7.sdf