CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193136_p7 (2535600)

Formula C₂₇H₃₂N₃O₂

MW 430.57

InChIKey SFMNWYGDIXMZNK-HWRWRIDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.6263

PSA 57.01

MR 135.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.7807

PM7_Total_Energy_ev -4888.97912

PM7_Electronic_Energy_ev -43321.99255

PM7_Dipole_Debye 18.53829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.794

PM7_LUMO_Energy_ev -3.811

PM7_COSMO_Area_square_ang 471.65

PM7_COSMO_Volue_cubic_ang 554.41

PM7_Electron_Affinity_ev 3.811

PM7_Ionization_Energy_ev 10.794

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -7.3025

PM7_Electronigativity_ev 7.3025

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 7.636618394672777

OPENEYE_Name 4-[3-(4-benzhydrylpiperazin-4-ium-1-yl)propyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)CCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/p+1/fC27H32N3O2/h28,30H/q+1

InChI_3D 1S/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,25,24,9,10,11,12,13,14,7,8,26,20,21,22,23,16,17,18,15,27,19,30,28,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;s15;;;s20;s21;s16;s24;s25;s17s18;s20s21s26;s22s23s27;s19;d19;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s32;s29;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-.0001,-6.0105,0;1.7349,-6.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.0001,-5.0053,0;1.7349,-5.0053,0;.8674,-6.508,0;.8674,-4.4976,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-7.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;.0014,-8.008,0;1.7334,-9.008,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.4328,-6.2611,0;2.1675,-6.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.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;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.1664,-7.758,0;2.1664,-9.258,0;1.1895,1.895,0;

Duplicates CHEMBL5193136_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.sdf

Formula	C₂₇H₃₂N₃O₂
MW	430.57
InChIKey	SFMNWYGDIXMZNK-HWRWRIDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.6263
PSA	57.01
MR	135.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.7807
PM7_Total_Energy_ev	-4888.97912
PM7_Electronic_Energy_ev	-43321.99255
PM7_Dipole_Debye	18.53829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.794
PM7_LUMO_Energy_ev	-3.811
PM7_COSMO_Area_square_ang	471.65
PM7_COSMO_Volue_cubic_ang	554.41
PM7_Electron_Affinity_ev	3.811
PM7_Ionization_Energy_ev	10.794
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-7.3025
PM7_Electronigativity_ev	7.3025
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	7.636618394672777
OPENEYE_Name	4-[3-(4-benzhydrylpiperazin-4-ium-1-yl)propyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)CCCN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/p+1/fC27H32N3O2/h28,30H/q+1
InChI_3D	1S/C27H31N3O2/c31-27(28-32)25-15-13-22(14-16-25)8-7-17-29-18-20-30(21-19-29)26(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,26,32H,7-8,17-21H2,(H,28,31)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,25,24,9,10,11,12,13,14,7,8,26,20,21,22,23,16,17,18,15,27,19,30,28,29,31,32/E:(1,2)(3,4,5,6)(9,10,11,12)(13,14)(15,16)(18,19)(20,21)(23,24)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;s13d14;d9s10;d11s12;s15;;;s20;s21;s16;s24;s25;s17s18;s20s21s26;s22s23s27;s19;d19;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s30;s32;s29;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-.0001,-6.0105,0;1.7349,-6.0105,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.0001,-5.0053,0;1.7349,-5.0053,0;.8674,-6.508,0;.8674,-4.4976,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-7.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-8.008,0;.0014,-8.008,0;1.7334,-9.008,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.4328,-6.2611,0;2.1675,-6.2611,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.4338,-4.7566,0;2.1686,-4.7566,0;-.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;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;2.1664,-7.758,0;2.1664,-9.258,0;1.1895,1.895,0;
Duplicates	CHEMBL5193136_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193136_p7.sdf