CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188435_p7 (2530410)

Formula C₂₆H₂₉N₄O₂

MW 429.54

InChIKey ABMFKZDCFMQSPO-SIWKVLILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.7236

PSA 78.91

MR 135.459

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.73619

PM7_Total_Energy_ev -4913.62945

PM7_Electronic_Energy_ev -41974.53104

PM7_Dipole_Debye 36.31976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -4.178

PM7_COSMO_Area_square_ang 468.99

PM7_COSMO_Volue_cubic_ang 530.87

PM7_Electron_Affinity_ev 4.178

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 5.988

PM7_Global_Hardness_ev 2.994

PM7_Global_Softness_ev 0.33400133600534404

PM7_Chemical_Potential_ev -7.172

PM7_Electronigativity_ev 7.172

PM7_Back_Donation_Energy_ev -0.7485

PM7_Electrophilicity_ev 8.590110888443554

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

SMILES c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CC[NH2+]CC4

Canonical_SMILES O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)Nc1ccc(cc1)C(C)C

InChI 1/C26H28N4O2/c1-18(2)19-7-9-24(10-8-19)29-25(31)23-15-22(16-28-17-23)20-3-5-21(6-4-20)26(32)30-13-11-27-12-14-30/h3-10,15-18,27H,11-14H2,1-2H3,(H,29,31)/p+1/fC26H29N4O2/h27,29H/q+1

InChI_3D 1S/C26H28N4O2/c1-18(2)19-7-9-24(10-8-19)29-25(31)23-15-22(16-28-17-23)20-3-5-21(6-4-20)26(32)30-13-11-27-12-14-30/h3-10,15-18,27H,11-14H2,1-2H3,(H,29,31)/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,26,16,12,14,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;;;s16s24s25;d10s11;s20s21;s18s22s23;s17s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s30;s28;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;5.2044,-1.014,0;3.4648,-.0063,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;6.571,-.6499,0;5.5685,-2.3805,0;6.0697,-1.5152,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;6.1384,-.3993,0;6.8216,-.2173,0;7.0037,-.9006,0;6.0011,-2.6312,0;5.3179,-2.8132,0;5.1358,-2.1299,0;6.5024,-1.7659,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5188435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.sdf

Formula	C₂₆H₂₉N₄O₂
MW	429.54
InChIKey	ABMFKZDCFMQSPO-SIWKVLILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.7236
PSA	78.91
MR	135.459
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.73619
PM7_Total_Energy_ev	-4913.62945
PM7_Electronic_Energy_ev	-41974.53104
PM7_Dipole_Debye	36.31976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-4.178
PM7_COSMO_Area_square_ang	468.99
PM7_COSMO_Volue_cubic_ang	530.87
PM7_Electron_Affinity_ev	4.178
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	5.988
PM7_Global_Hardness_ev	2.994
PM7_Global_Softness_ev	0.33400133600534404
PM7_Chemical_Potential_ev	-7.172
PM7_Electronigativity_ev	7.172
PM7_Back_Donation_Energy_ev	-0.7485
PM7_Electrophilicity_ev	8.590110888443554
OPENEYE_Name	~{N}-(4-isopropylphenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)C(C)C)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1)Nc1ccc(cc1)C(C)C
InChI	1/C26H28N4O2/c1-18(2)19-7-9-24(10-8-19)29-25(31)23-15-22(16-28-17-23)20-3-5-21(6-4-20)26(32)30-13-11-27-12-14-30/h3-10,15-18,27H,11-14H2,1-2H3,(H,29,31)/p+1/fC26H29N4O2/h27,29H/q+1
InChI_3D	1S/C26H28N4O2/c1-18(2)19-7-9-24(10-8-19)29-25(31)23-15-22(16-28-17-23)20-3-5-21(6-4-20)26(32)30-13-11-27-12-14-30/h3-10,15-18,27H,11-14H2,1-2H3,(H,29,31)/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,20,21,22,23,9,10,11,26,16,12,14,13,15,17,19,18,28,27,30,29,32,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;;;s16s24s25;d10s11;s20s21;s18s22s23;s17s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s30;s28;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3391,-1.5153,0;5.2088,-.014,0;3.4693,-1.0114,0;4.339,.4899,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;5.2044,-1.014,0;3.4648,-.0063,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;6.571,-.6499,0;5.5685,-2.3805,0;6.0697,-1.5152,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3391,-2.0153,0;5.6425,.2348,0;3.0367,-1.2621,0;4.3412,.9899,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;6.1384,-.3993,0;6.8216,-.2173,0;7.0037,-.9006,0;6.0011,-2.6312,0;5.3179,-2.8132,0;5.1358,-2.1299,0;6.5024,-1.7659,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5188435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188435_p7.sdf