CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12877_p0 (10640)

Formula C₂₇H₃₀N₄O

MW 426.56

InChIKey BAINIUMDFURPJM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.0027

PSA 44.27

MR 137.952

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.53171

PM7_Total_Energy_ev -4760.30541

PM7_Electronic_Energy_ev -43758.47125

PM7_Dipole_Debye 2.87289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 453.63

PM7_COSMO_Volue_cubic_ang 540.36

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.4535

PM7_Electronigativity_ev 4.4535

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.37443580150844

OPENEYE_Name 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCn4c5ccccc5[nH]c4=O

Canonical_SMILES O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2

InChI 1/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)/f/h28H

InChI_3D 1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,24,9,10,11,12,13,14,26,25,20,21,22,23,15,16,17,18,27,19,28,30,31,29,32/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)(20,21)(22,23)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s20;s21;;s24;s24;s15s16;s17s19;s18s19s25;s20s21s26;s22s23s27;d19;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;s28;/rC:6.2533,-12.2753,0;1.5151,-9.8608,0;5.2746,-12.0702,0;6.9247,-11.5341,0;1.7202,-8.882,0;2.2563,-10.5321,0;;0,-1.0058,0;4.964,-11.1142,0;6.6141,-10.5781,0;2.6762,-8.5714,0;3.2123,-10.2215,0;.868,.5079,0;.868,-1.5037,0;5.6322,-10.3633,0;3.4271,-9.2396,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;5.0915,-8.6989,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;6.4078,-12.7509,0;1.0395,-10.0152,0;4.9405,-12.4422,0;7.4136,-11.6388,0;1.3482,-8.5479,0;2.1516,-11.021,0;-.4337,.2487,0;-.4327,-1.2564,0;4.4746,-11.0116,0;6.9498,-10.2075,0;2.7787,-8.082,0;3.5828,-10.5572,0;.868,1.0079,0;.8677,-2.0037,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;5.567,-8.5444,0;2.8483,.7865,0;

Duplicates DB12877_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.sdf

Formula	C₂₇H₃₀N₄O
MW	426.56
InChIKey	BAINIUMDFURPJM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.0027
PSA	44.27
MR	137.952
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.53171
PM7_Total_Energy_ev	-4760.30541
PM7_Electronic_Energy_ev	-43758.47125
PM7_Dipole_Debye	2.87289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	453.63
PM7_COSMO_Volue_cubic_ang	540.36
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.4535
PM7_Electronigativity_ev	4.4535
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.37443580150844
OPENEYE_Name	3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCn4c5ccccc5[nH]c4=O
Canonical_SMILES	O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2
InChI	1/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)/f/h28H
InChI_3D	1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,24,9,10,11,12,13,14,26,25,20,21,22,23,15,16,17,18,27,19,28,30,31,29,32/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)(20,21)(22,23)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;s20;s21;;s24;s24;s15s16;s17s19;s18s19s25;s20s21s26;s22s23s27;d19;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;s28;/rC:6.2533,-12.2753,0;1.5151,-9.8608,0;5.2746,-12.0702,0;6.9247,-11.5341,0;1.7202,-8.882,0;2.2563,-10.5321,0;;0,-1.0058,0;4.964,-11.1142,0;6.6141,-10.5781,0;2.6762,-8.5714,0;3.2123,-10.2215,0;.868,.5079,0;.868,-1.5037,0;5.6322,-10.3633,0;3.4271,-9.2396,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;5.0915,-8.6989,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;6.4078,-12.7509,0;1.0395,-10.0152,0;4.9405,-12.4422,0;7.4136,-11.6388,0;1.3482,-8.5479,0;2.1516,-11.021,0;-.4337,.2487,0;-.4327,-1.2564,0;4.4746,-11.0116,0;6.9498,-10.2075,0;2.7787,-8.082,0;3.5828,-10.5572,0;.868,1.0079,0;.8677,-2.0037,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;5.567,-8.5444,0;2.8483,.7865,0;
Duplicates	DB12877_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p0.sdf