CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12877_p7 (10641)

Formula C₂₇H₃₁N₄O

MW 427.57

InChIKey BAINIUMDFURPJM-JXIVDXLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.2169

PSA 45.47

MR 138.914

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.74542

PM7_Total_Energy_ev -4767.93497

PM7_Electronic_Energy_ev -44203.25241

PM7_Dipole_Debye 9.81986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.547

PM7_LUMO_Energy_ev -3.659

PM7_COSMO_Area_square_ang 456.4

PM7_COSMO_Volue_cubic_ang 544.42

PM7_Electron_Affinity_ev 3.659

PM7_Ionization_Energy_ev 10.547

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -7.103

PM7_Electronigativity_ev 7.103

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 7.324710946573751

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

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCn4c5ccccc5[nH]c4=O

Canonical_SMILES O=c1[nH]c2c(n1CCCN1CC[NH+](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)/p+1/fC27H31N4O/h28,30H/q+1

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)/p+1

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:9.2293,-9.9458,0;4.0499,-11.1518,0;8.3486,-10.4195,0;9.2653,-8.9464,0;3.5762,-10.2711,0;5.0493,-11.1878,0;;0,-1.0058,0;7.4952,-9.8884,0;8.4118,-8.4154,0;4.1073,-9.4177,0;5.5803,-10.3343,0;.868,.5079,0;.868,-1.5037,0;7.5224,-8.8837,0;5.112,-9.4449,0;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;6.0366,-7.9591,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;9.6539,-10.21,0;3.7857,-11.5764,0;8.3328,-10.9193,0;9.7066,-8.7115,0;3.0764,-10.2553,0;5.2842,-11.6291,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0548,-10.1253,0;8.4298,-7.9157,0;3.8704,-8.9773,0;6.08,-10.3523,0;.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;6.3008,-7.5346,0;2.8483,.7865,0;4.3626,-7.4978,0;

Duplicates DB12877_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.sdf

Formula	C₂₇H₃₁N₄O
MW	427.57
InChIKey	BAINIUMDFURPJM-JXIVDXLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.2169
PSA	45.47
MR	138.914
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.74542
PM7_Total_Energy_ev	-4767.93497
PM7_Electronic_Energy_ev	-44203.25241
PM7_Dipole_Debye	9.81986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.547
PM7_LUMO_Energy_ev	-3.659
PM7_COSMO_Area_square_ang	456.4
PM7_COSMO_Volue_cubic_ang	544.42
PM7_Electron_Affinity_ev	3.659
PM7_Ionization_Energy_ev	10.547
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-7.103
PM7_Electronigativity_ev	7.103
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	7.324710946573751
OPENEYE_Name	3-[3-(4-benzhydrylpiperazin-4-ium-1-yl)propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCn4c5ccccc5[nH]c4=O
Canonical_SMILES	O=c1[nH]c2c(n1CCCN1CC[NH+](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)/p+1/fC27H31N4O/h28,30H/q+1
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)/p+1
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:9.2293,-9.9458,0;4.0499,-11.1518,0;8.3486,-10.4195,0;9.2653,-8.9464,0;3.5762,-10.2711,0;5.0493,-11.1878,0;;0,-1.0058,0;7.4952,-9.8884,0;8.4118,-8.4154,0;4.1073,-9.4177,0;5.5803,-10.3343,0;.868,.5079,0;.868,-1.5037,0;7.5224,-8.8837,0;5.112,-9.4449,0;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;6.0366,-7.9591,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;9.6539,-10.21,0;3.7857,-11.5764,0;8.3328,-10.9193,0;9.7066,-8.7115,0;3.0764,-10.2553,0;5.2842,-11.6291,0;-.4337,.2487,0;-.4327,-1.2564,0;7.0548,-10.1253,0;8.4298,-7.9157,0;3.8704,-8.9773,0;6.08,-10.3523,0;.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;6.3008,-7.5346,0;2.8483,.7865,0;4.3626,-7.4978,0;
Duplicates	DB12877_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12877_p7.sdf