CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100806_p7 (850)

Formula C₂₄H₃₃N₃O₂

MW 395.54

InChIKey XUNLQMPAUYFPGZ-QTBFQWMQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.5217

PSA 58.21

MR 127.353

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.47222

PM7_Total_Energy_ev -4528.30785

PM7_Electronic_Energy_ev -41079.66651

PM7_Dipole_Debye 17.41493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.53

PM7_LUMO_Energy_ev -6.535

PM7_COSMO_Area_square_ang 438.59

PM7_COSMO_Volue_cubic_ang 506.95

PM7_Electron_Affinity_ev 6.535

PM7_Ionization_Energy_ev 13.53

PM7_Energy_Gap_ev 6.995

PM7_Global_Hardness_ev 3.4975

PM7_Global_Softness_ev 0.28591851322373124

PM7_Chemical_Potential_ev -10.0325

PM7_Electronigativity_ev 10.0325

PM7_Back_Donation_Energy_ev -0.874375

PM7_Electrophilicity_ev 14.38900017869907

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-2-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C

Canonical_SMILES Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NC(=O)c1ccccc1C

InChI 1/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/p+2/fC24H33N3O2/h25-27H/q+2

InChI_3D 1S/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/p+2

AuxInfo 1/1/N:22,2,1,14,15,16,17,4,3,18,19,20,21,5,6,23,24,8,9,10,11,7,12,13,27,25,26,29,28/E:(4,5,6,7)(10,11,12,13)(14,15)(16,17)(19,20)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;s7;;s14;;s16;s14;s15;s16;s17;s8;s9;s10;s18s19s23;s20s21s24;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s29;s25;s26;/rC:6.1239,3.1289,0;6.8715,3.7931,0;5.1731,3.4387,0;6.6662,4.7771,0;1.5807,3.703,0;2.1182,5.3526,0;4.9678,4.4227,0;5.7133,5.0969,0;.625,4.0144,0;1.1624,5.664,0;2.3225,4.3737,0;.411,4.9965,0;4.017,4.7325,0;;1.0015,0,0;1.8121,9.4344,0;.9477,9.9403,0;-.3065,.9518,0;1.3133,.9518,0;1.5959,8.4582,0;.1979,9.2763,0;5.509,6.0758,0;-.673,2.8406,0;.9581,6.6429,0;.5008,1.5426,0;.6007,8.356,0;3.2733,4.0639,0;3.8098,5.7108,0;-.5399,5.3062,0;6.226,2.6395,0;7.3462,3.6361,0;4.8008,3.105,0;7.04,5.1092,0;1.685,3.214,0;2.4905,5.6864,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.0185,9.8898,0;2.2864,9.2763,0;.5787,10.2776,0;1.2443,10.3428,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.0928,8.4027,0;1.5936,7.9582,0;-.2369,9.0294,0;-.0929,9.6831,0;5.9985,6.178,0;5.0196,5.9737,0;5.4069,6.5653,0;-1.0438,2.5052,0;-1.0084,3.2114,0;.4687,6.5408,0;1.4476,6.7451,0;3.3769,3.5748,0;-.9117,4.9719,0;.835,1.9145,0;.1244,8.2039,0;

Duplicates CHEMBL100806_p7;CHEMBL540771_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.sdf

Formula	C₂₄H₃₃N₃O₂
MW	395.54
InChIKey	XUNLQMPAUYFPGZ-QTBFQWMQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.5217
PSA	58.21
MR	127.353
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.47222
PM7_Total_Energy_ev	-4528.30785
PM7_Electronic_Energy_ev	-41079.66651
PM7_Dipole_Debye	17.41493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.53
PM7_LUMO_Energy_ev	-6.535
PM7_COSMO_Area_square_ang	438.59
PM7_COSMO_Volue_cubic_ang	506.95
PM7_Electron_Affinity_ev	6.535
PM7_Ionization_Energy_ev	13.53
PM7_Energy_Gap_ev	6.995
PM7_Global_Hardness_ev	3.4975
PM7_Global_Softness_ev	0.28591851322373124
PM7_Chemical_Potential_ev	-10.0325
PM7_Electronigativity_ev	10.0325
PM7_Back_Donation_Energy_ev	-0.874375
PM7_Electrophilicity_ev	14.38900017869907
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ium-1-ylmethyl)phenyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2cc(c(c(c2)C[NH+]3CCCC3)O)C[NH+]4CCCC4)C
Canonical_SMILES	Oc1c(C[NH+]2CCCC2)cc(cc1C[NH+]1CCCC1)NC(=O)c1ccccc1C
InChI	1/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/p+2/fC24H33N3O2/h25-27H/q+2
InChI_3D	1S/C24H31N3O2/c1-18-8-2-3-9-22(18)24(29)25-21-14-19(16-26-10-4-5-11-26)23(28)20(15-21)17-27-12-6-7-13-27/h2-3,8-9,14-15,28H,4-7,10-13,16-17H2,1H3,(H,25,29)/p+2
AuxInfo	1/1/N:22,2,1,14,15,16,17,4,3,18,19,20,21,5,6,23,24,8,9,10,11,7,12,13,27,25,26,29,28/E:(4,5,6,7)(10,11,12,13)(14,15)(16,17)(19,20)(26,27)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s6;s5d6;s9d10;s7;;s14;;s16;s14;s15;s16;s17;s8;s9;s10;s18s19s23;s20s21s24;s11s13;d13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s29;s25;s26;/rC:6.1239,3.1289,0;6.8715,3.7931,0;5.1731,3.4387,0;6.6662,4.7771,0;1.5807,3.703,0;2.1182,5.3526,0;4.9678,4.4227,0;5.7133,5.0969,0;.625,4.0144,0;1.1624,5.664,0;2.3225,4.3737,0;.411,4.9965,0;4.017,4.7325,0;;1.0015,0,0;1.8121,9.4344,0;.9477,9.9403,0;-.3065,.9518,0;1.3133,.9518,0;1.5959,8.4582,0;.1979,9.2763,0;5.509,6.0758,0;-.673,2.8406,0;.9581,6.6429,0;.5008,1.5426,0;.6007,8.356,0;3.2733,4.0639,0;3.8098,5.7108,0;-.5399,5.3062,0;6.226,2.6395,0;7.3462,3.6361,0;4.8008,3.105,0;7.04,5.1092,0;1.685,3.214,0;2.4905,5.6864,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;2.0185,9.8898,0;2.2864,9.2763,0;.5787,10.2776,0;1.2443,10.3428,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.0928,8.4027,0;1.5936,7.9582,0;-.2369,9.0294,0;-.0929,9.6831,0;5.9985,6.178,0;5.0196,5.9737,0;5.4069,6.5653,0;-1.0438,2.5052,0;-1.0084,3.2114,0;.4687,6.5408,0;1.4476,6.7451,0;3.3769,3.5748,0;-.9117,4.9719,0;.835,1.9145,0;.1244,8.2039,0;
Duplicates	CHEMBL100806_p7;CHEMBL540771_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100806_p7.sdf