CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100324_p7 (345)

Formula C₂₇H₂₈N₃O₂

MW 426.54

InChIKey YSCAPUDMBZUFTM-YYGRYPMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.8019

PSA 53.85

MR 139.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.66863

PM7_Total_Energy_ev -4836.96481

PM7_Electronic_Energy_ev -40733.63461

PM7_Dipole_Debye 41.35257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -4.288

PM7_COSMO_Area_square_ang 456.38

PM7_COSMO_Volue_cubic_ang 526.06

PM7_Electron_Affinity_ev 4.288

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 5.246

PM7_Global_Hardness_ev 2.623

PM7_Global_Softness_ev 0.3812428516965307

PM7_Chemical_Potential_ev -6.911

PM7_Electronigativity_ev 6.911

PM7_Back_Donation_Energy_ev -0.65575

PM7_Electrophilicity_ev 9.104445482272208

OPENEYE_Name ~{N}-chrysen-2-yl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-butanamide

SMILES c1ccc2c(c1)ccc3c2ccc4c3ccc(c4)NC(=O)CCC(=O)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)CCC(=O)Nc1ccc2c(c1)ccc1c2ccc2c1cccc2

InChI 1/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1/fC27H28N3O2/h28-29H/q+1

InChI_3D 1S/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1

AuxInfo 1/1/N:25,1,2,3,4,5,6,10,7,8,9,27,26,23,24,21,22,11,12,13,18,14,17,16,15,20,19,30,29,28,32,31/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;d3s5;s6s11;d4s12;s7;s8s14d15;s9d13s15;s10d11;;;;;s21;s22;;s19;s20s26;s19s21s22;s23s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s29;/rC:-8.7142,-7.0028,0;-8.7039,-5.9868,0;-7.841,-7.5175,0;-7.8254,-5.4877,0;-6.0852,-7.5254,0;-5.2074,-3.9919,0;-5.2027,-7.0238,0;-6.0746,-4.4954,0;-3.4695,-6.0059,0;-2.5971,-5.5068,0;-3.4641,-3.9972,0;-6.9592,-7.0131,0;-4.3312,-4.4956,0;-6.9512,-5.9977,0;-5.204,-6.0029,0;-6.0744,-5.4968,0;-4.3363,-5.5011,0;-2.5967,-4.4976,0;.8674,-1.4976,0;-1.7307,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-2.5967,-2.4976,0;-9.1496,-7.2486,0;-9.1348,-5.7331,0;-7.8442,-8.0175,0;-7.8225,-4.9877,0;-6.0885,-8.0254,0;-5.2084,-3.4919,0;-4.7704,-7.2749,0;-6.508,-4.246,0;-3.4714,-6.5059,0;-2.1646,-5.7578,0;-3.4638,-3.4972,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.2977,-4.2476,0;1.1895,1.895,0;

Duplicates CHEMBL100324_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.sdf

Formula	C₂₇H₂₈N₃O₂
MW	426.54
InChIKey	YSCAPUDMBZUFTM-YYGRYPMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.8019
PSA	53.85
MR	139.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.66863
PM7_Total_Energy_ev	-4836.96481
PM7_Electronic_Energy_ev	-40733.63461
PM7_Dipole_Debye	41.35257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-4.288
PM7_COSMO_Area_square_ang	456.38
PM7_COSMO_Volue_cubic_ang	526.06
PM7_Electron_Affinity_ev	4.288
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	5.246
PM7_Global_Hardness_ev	2.623
PM7_Global_Softness_ev	0.3812428516965307
PM7_Chemical_Potential_ev	-6.911
PM7_Electronigativity_ev	6.911
PM7_Back_Donation_Energy_ev	-0.65575
PM7_Electrophilicity_ev	9.104445482272208
OPENEYE_Name	~{N}-chrysen-2-yl-4-(4-methylpiperazin-4-ium-1-yl)-4-oxo-butanamide
SMILES	c1ccc2c(c1)ccc3c2ccc4c3ccc(c4)NC(=O)CCC(=O)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)CCC(=O)Nc1ccc2c(c1)ccc1c2ccc2c1cccc2
InChI	1/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1/fC27H28N3O2/h28-29H/q+1
InChI_3D	1S/C27H27N3O2/c1-29-14-16-30(17-15-29)27(32)13-12-26(31)28-21-8-11-23-20(18-21)7-10-24-22-5-3-2-4-19(22)6-9-25(23)24/h2-11,18H,12-17H2,1H3,(H,28,31)/p+1
AuxInfo	1/1/N:25,1,2,3,4,5,6,10,7,8,9,27,26,23,24,21,22,11,12,13,18,14,17,16,15,20,19,30,29,28,32,31/E:(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d6;;d9;;d3s5;s6s11;d4s12;s7;s8s14d15;s9d13s15;s10d11;;;;;s21;s22;;s19;s20s26;s19s21s22;s23s24s25;s18s20;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;s29;/rC:-8.7142,-7.0028,0;-8.7039,-5.9868,0;-7.841,-7.5175,0;-7.8254,-5.4877,0;-6.0852,-7.5254,0;-5.2074,-3.9919,0;-5.2027,-7.0238,0;-6.0746,-4.4954,0;-3.4695,-6.0059,0;-2.5971,-5.5068,0;-3.4641,-3.9972,0;-6.9592,-7.0131,0;-4.3312,-4.4956,0;-6.9512,-5.9977,0;-5.204,-6.0029,0;-6.0744,-5.4968,0;-4.3363,-5.5011,0;-2.5967,-4.4976,0;.8674,-1.4976,0;-1.7307,-2.9976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;.0014,-1.9976,0;-.8647,-2.4976,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-2.5967,-2.4976,0;-9.1496,-7.2486,0;-9.1348,-5.7331,0;-7.8442,-8.0175,0;-7.8225,-4.9877,0;-6.0885,-8.0254,0;-5.2084,-3.4919,0;-4.7704,-7.2749,0;-6.508,-4.246,0;-3.4714,-6.5059,0;-2.1646,-5.7578,0;-3.4638,-3.4972,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;.2514,-2.4306,0;-.2486,-1.5646,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-1.2977,-4.2476,0;1.1895,1.895,0;
Duplicates	CHEMBL100324_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100324_p7.sdf