CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02872_p0 (3147)

Formula C₃₁H₃₄Br₂N₄O₄

MW 686.44

InChIKey PVRYEWOXWGDQHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 5.1429

PSA 77.84

MR 181.803

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.08384

PM7_Total_Energy_ev -6635.32441

PM7_Electronic_Energy_ev -71160.96798

PM7_Dipole_Debye 6.44015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 563.26

PM7_COSMO_Volue_cubic_ang 714.8

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 2.588962686567164

OPENEYE_Name [(4~{S},5~{R})-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

SMILES c1cc(cc(c1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OCC)OC

Canonical_SMILES OCCN1CCN(CC1)C(=O)N1[C@H](c2ccc(cc2)Br)[C@@H](N=C1c1ccc(cc1OCC)OC)c1ccc(cc1)Br

InChI 1/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3

InChI_3D 1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1

AuxInfo 1/0/N:27,28,30,2,3,4,5,7,8,9,10,6,1,23,24,21,22,29,31,11,13,14,17,18,15,12,16,25,26,19,20,40,41,32,35,34,33,37,36,38,39/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;;s21;s22;s13;s14s25;;;;s27;s29;d19s25;s19s20s26;s20s21s22;s23s24s29;d20;s31;s15s28;s16s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;/rC:.2367,-4.2353,0;5.283,-4.7276,0;6.2994,-3.3215,0;5.6243,-1.3433,0;4.6015,.0582,0;-.5046,-4.9066,0;6.0976,-5.3164,0;7.114,-3.9103,0;6.4363,-.7507,0;5.4134,.6508,0;.6564,-6.1961,0;1.1927,-4.546,0;5.388,-3.7331,0;4.711,-.9358,0;-.2996,-5.8854,0;1.4074,-5.528,0;7.0173,-4.9108,0;6.3349,.2494,0;2.4898,-3.3713,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9697,-2.7079,0;3.2975,-1.9675,0;2.774,-7.7934,0;-1.9944,-6.2428,0;.8674,2.5126,0;2.5662,-6.8153,0;.8674,3.5126,0;3.4704,-3.5759,0;2.3829,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,4.5126,0;-1.0438,-6.5533,0;2.3584,-5.8371,0;7.8277,-5.4967,0;7.1427,.8389,0;.1321,-3.7464,0;4.8264,-4.9314,0;6.3497,-2.824,0;5.6769,-1.8405,0;4.144,.2599,0;-.9801,-4.752,0;6.0451,-5.8137,0;7.5697,-3.7045,0;6.8929,-.9544,0;5.3586,1.1478,0;.7588,-6.6855,0;-.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;4.3031,-2.3352,0;3.0474,-1.5345,0;2.2849,-7.8973,0;3.2631,-7.6895,0;2.8779,-8.2825,0;-1.8391,-5.7676,0;-2.1496,-6.7181,0;-2.4696,-6.0876,0;1.3674,2.5126,0;.3674,2.5126,0;3.0553,-6.7114,0;2.0771,-6.9192,0;.3674,3.5126,0;1.3674,3.5126,0;.4344,4.7626,0;

Duplicates DB02872_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.sdf

Formula	C₃₁H₃₄Br₂N₄O₄
MW	686.44
InChIKey	PVRYEWOXWGDQHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	5.1429
PSA	77.84
MR	181.803
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.08384
PM7_Total_Energy_ev	-6635.32441
PM7_Electronic_Energy_ev	-71160.96798
PM7_Dipole_Debye	6.44015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	563.26
PM7_COSMO_Volue_cubic_ang	714.8
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	2.588962686567164
OPENEYE_Name	[(4~{S},5~{R})-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxy-phenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILES	c1cc(cc(c1C2=NC(C(N2C(=O)N3CCN(CC3)CCO)c4ccc(cc4)Br)c5ccc(cc5)Br)OCC)OC
Canonical_SMILES	OCCN1CCN(CC1)C(=O)N1[C@H](c2ccc(cc2)Br)[C@@H](N=C1c1ccc(cc1OCC)OC)c1ccc(cc1)Br
InChI	1/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3
InChI_3D	1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29+/m0/s1
AuxInfo	1/0/N:27,28,30,2,3,4,5,7,8,9,10,6,1,23,24,21,22,29,31,11,13,14,17,18,15,12,16,25,26,19,20,40,41,32,35,34,33,37,36,38,39/E:(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;s1;s2d3;s4d5;s6d11;s11d12;s7d8;s9d10;s12;;;;s21;s22;s13;s14s25;;;;s27;s29;d19s25;s19s20s26;s20s21s22;s23s24s29;d20;s31;s15s28;s16s30;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;/rC:.2367,-4.2353,0;5.283,-4.7276,0;6.2994,-3.3215,0;5.6243,-1.3433,0;4.6015,.0582,0;-.5046,-4.9066,0;6.0976,-5.3164,0;7.114,-3.9103,0;6.4363,-.7507,0;5.4134,.6508,0;.6564,-6.1961,0;1.1927,-4.546,0;5.388,-3.7331,0;4.711,-.9358,0;-.2996,-5.8854,0;1.4074,-5.528,0;7.0173,-4.9108,0;6.3349,.2494,0;2.4898,-3.3713,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.9697,-2.7079,0;3.2975,-1.9675,0;2.774,-7.7934,0;-1.9944,-6.2428,0;.8674,2.5126,0;2.5662,-6.8153,0;.8674,3.5126,0;3.4704,-3.5759,0;2.3829,-2.3726,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,4.5126,0;-1.0438,-6.5533,0;2.3584,-5.8371,0;7.8277,-5.4967,0;7.1427,.8389,0;.1321,-3.7464,0;4.8264,-4.9314,0;6.3497,-2.824,0;5.6769,-1.8405,0;4.144,.2599,0;-.9801,-4.752,0;6.0451,-5.8137,0;7.5697,-3.7045,0;6.8929,-.9544,0;5.3586,1.1478,0;.7588,-6.6855,0;-.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;4.3031,-2.3352,0;3.0474,-1.5345,0;2.2849,-7.8973,0;3.2631,-7.6895,0;2.8779,-8.2825,0;-1.8391,-5.7676,0;-2.1496,-6.7181,0;-2.4696,-6.0876,0;1.3674,2.5126,0;.3674,2.5126,0;3.0553,-6.7114,0;2.0771,-6.9192,0;.3674,3.5126,0;1.3674,3.5126,0;.4344,4.7626,0;
Duplicates	DB02872_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02872_p0.sdf