CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101894_p0 (2037)

Formula C₂₅H₃₃N₃O₂

MW 407.55

InChIKey OIZZUGWXANEKHO-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 4.4017

PSA 55.81

MR 130.393

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.52215

PM7_Total_Energy_ev -4665.52757

PM7_Electronic_Energy_ev -43010.80577

PM7_Dipole_Debye 5.391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.149

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 444.04

PM7_COSMO_Volue_cubic_ang 526.35

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.149

PM7_Energy_Gap_ev 8.018

PM7_Global_Hardness_ev 4.009

PM7_Global_Softness_ev 0.24943876278373658

PM7_Chemical_Potential_ev -4.14

PM7_Electronigativity_ev 4.14

PM7_Back_Donation_Energy_ev -1.00225

PM7_Electrophilicity_ev 2.1376403093040657

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-2,6-dimethyl-benzamide

SMILES c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C

Canonical_SMILES Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NC(=O)c1c(C)cccc1C

InChI 1/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)

AuxInfo 1/1/N:22,23,14,15,16,17,1,2,3,18,19,20,21,4,5,24,25,7,8,9,10,11,6,12,13,28,26,27,30,29/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s5;s4d5;s9d10;s6;;s14;;s16;s14;s15;s16;s17;s7;s8;s9;s10;s18s19s24;s20s21s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-3.8541,8.0361,0;-2.9874,8.5349,0;-3.8526,7.0309,0;-.375,4.0413,0;.4857,5.5477,0;-2.1176,7.0335,0;-2.1191,8.0387,0;-2.9843,6.5245,0;.4977,3.5426,0;1.3585,5.049,0;-.3766,5.0413,0;1.3689,4.0439,0;-1.2493,6.5374,0;;1.0015,0,0;4.1578,7.2765,0;4.6663,6.4137,0;-.3065,.9518,0;1.3133,.9518,0;3.1822,7.0573,0;4.0046,5.6619,0;-1.2546,8.5413,0;-2.9816,4.7745,0;.4993,2.5426,0;2.2208,5.5554,0;.5008,1.5426,0;3.0831,6.0619,0;-1.2449,5.5374,0;-.3856,7.0413,0;2.2372,3.5478,0;-4.2872,8.2861,0;-2.9882,9.0349,0;-4.286,6.7815,0;-.8073,3.79,0;.4828,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.6125,7.4844,0;3.9982,7.7504,0;5.0047,6.0457,0;5.0679,6.7116,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.1251,7.5541,0;2.6822,7.0536,0;3.7589,5.2264,0;4.4122,5.3723,0;-1.0033,8.1091,0;-1.5059,8.9736,0;-.8223,8.7926,0;-3.4816,4.7738,0;-2.4816,4.7753,0;-2.9809,4.2745,0;.9993,2.5434,0;-.0007,2.5418,0;2.474,5.1243,0;1.9676,5.9866,0;-1.6768,5.2855,0;2.2394,3.0478,0;

Duplicates CHEMBL101894_p0;CHEMBL545158_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.sdf

Formula	C₂₅H₃₃N₃O₂
MW	407.55
InChIKey	OIZZUGWXANEKHO-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	4.4017
PSA	55.81
MR	130.393
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.52215
PM7_Total_Energy_ev	-4665.52757
PM7_Electronic_Energy_ev	-43010.80577
PM7_Dipole_Debye	5.391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.149
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	444.04
PM7_COSMO_Volue_cubic_ang	526.35
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.149
PM7_Energy_Gap_ev	8.018
PM7_Global_Hardness_ev	4.009
PM7_Global_Softness_ev	0.24943876278373658
PM7_Chemical_Potential_ev	-4.14
PM7_Electronigativity_ev	4.14
PM7_Back_Donation_Energy_ev	-1.00225
PM7_Electrophilicity_ev	2.1376403093040657
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-2,6-dimethyl-benzamide
SMILES	c1cc(c(c(c1)C)C(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4)C
Canonical_SMILES	Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NC(=O)c1c(C)cccc1C
InChI	1/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H33N3O2/c1-18-8-7-9-19(2)23(18)25(30)26-22-14-20(16-27-10-3-4-11-27)24(29)21(15-22)17-28-12-5-6-13-28/h7-9,14-15,29H,3-6,10-13,16-17H2,1-2H3,(H,26,30)
AuxInfo	1/1/N:22,23,14,15,16,17,1,2,3,18,19,20,21,4,5,24,25,7,8,9,10,11,6,12,13,28,26,27,30,29/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s5;s4d5;s9d10;s6;;s14;;s16;s14;s15;s16;s17;s7;s8;s9;s10;s18s19s24;s20s21s25;s11s13;d13;s12;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;s30;/rC:-3.8541,8.0361,0;-2.9874,8.5349,0;-3.8526,7.0309,0;-.375,4.0413,0;.4857,5.5477,0;-2.1176,7.0335,0;-2.1191,8.0387,0;-2.9843,6.5245,0;.4977,3.5426,0;1.3585,5.049,0;-.3766,5.0413,0;1.3689,4.0439,0;-1.2493,6.5374,0;;1.0015,0,0;4.1578,7.2765,0;4.6663,6.4137,0;-.3065,.9518,0;1.3133,.9518,0;3.1822,7.0573,0;4.0046,5.6619,0;-1.2546,8.5413,0;-2.9816,4.7745,0;.4993,2.5426,0;2.2208,5.5554,0;.5008,1.5426,0;3.0831,6.0619,0;-1.2449,5.5374,0;-.3856,7.0413,0;2.2372,3.5478,0;-4.2872,8.2861,0;-2.9882,9.0349,0;-4.286,6.7815,0;-.8073,3.79,0;.4828,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.6125,7.4844,0;3.9982,7.7504,0;5.0047,6.0457,0;5.0679,6.7116,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.1251,7.5541,0;2.6822,7.0536,0;3.7589,5.2264,0;4.4122,5.3723,0;-1.0033,8.1091,0;-1.5059,8.9736,0;-.8223,8.7926,0;-3.4816,4.7738,0;-2.4816,4.7753,0;-2.9809,4.2745,0;.9993,2.5434,0;-.0007,2.5418,0;2.474,5.1243,0;1.9676,5.9866,0;-1.6768,5.2855,0;2.2394,3.0478,0;
Duplicates	CHEMBL101894_p0;CHEMBL545158_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101894_p0.sdf